LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (6.42277 3.70819 175.608) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5637 7.41638 9.08317 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.08358 -10.08358 342.60391 -27.541494 -27.541494 1082.8947 -10.08358 0 100 -10.237364 -10.237364 -12.238043 -18.695801 -18.188227 0.16989867 -10.237364 0 200 -10.238061 -10.238061 0.36872617 0.42809151 0.31152466 0.36656235 -10.238061 0 300 -10.238262 -10.238262 -0.080418704 -0.37820718 -0.42448153 0.56143259 -10.238262 0 400 -10.238294 -10.238294 0.51785412 0.77839207 0.030417127 0.74475317 -10.238294 0 500 -10.238294 -10.238294 0.025351264 0.011645131 0.033312164 0.031096498 -10.238294 0 600 -10.238295 -10.238295 0.0052571515 0.0071855286 -0.00081957692 0.0094055029 -10.238295 0 700 -10.238295 -10.238295 0.024346856 -0.0092906814 0.045905175 0.036426076 -10.238295 0 800 -10.238295 -10.238295 -0.76303041 -1.1800426 -1.279681 0.17063235 -10.238295 0 900 -10.251022 -10.251022 34.300096 59.790927 4.5892307 38.520131 -10.251022 0 1000 -10.268874 -10.268874 -25.739499 -18.106388 -21.748234 -37.363874 -10.268874 0 1100 -10.270977 -10.270977 -2.9275994 -7.219364 -1.3043321 -0.259102 -10.270977 0 1200 -10.273457 -10.273457 0.2929608 0.21909712 -0.11953423 0.77931952 -10.273457 0 1300 -10.274484 -10.274484 0.80198405 1.9023476 -1.1296411 1.6332456 -10.274484 0 1400 -10.274793 -10.274793 -8.651895 -23.760232 -4.0090313 1.8135779 -10.274793 0 1500 -10.275029 -10.275029 -0.4534846 -0.13740779 -0.65491408 -0.56813195 -10.275029 0 1600 -10.27511 -10.27511 -0.17342142 0.10209032 0.058275548 -0.68063014 -10.27511 0 1700 -10.275209 -10.275209 -0.34712487 -0.80509766 0.31548258 -0.55175954 -10.275209 0 1800 -10.27526 -10.27526 0.039110266 0.11238866 0.0860652 -0.081123061 -10.27526 0 1900 -10.275299 -10.275299 0.20757377 0.77497547 -0.1597676 0.0075134373 -10.275299 0 2000 -10.275306 -10.275306 -0.58287231 -0.60008716 -0.67374769 -0.47478207 -10.275306 0 2100 -10.275321 -10.275321 0.14176108 0.17191153 -0.044634797 0.2980065 -10.275321 0 2200 -10.275322 -10.275322 0.042127452 0.043349516 0.073575714 0.0094571244 -10.275322 0 2300 -10.275322 -10.275322 -0.11275356 -0.045996672 -0.080188016 -0.212076 -10.275322 0 2400 -10.275322 -10.275322 0.0053928161 0.066888477 0.043863168 -0.094573197 -10.275322 0 2500 -10.275322 -10.275322 0.0010032032 0.0036021427 0.0019905735 -0.0025831067 -10.275322 0 2600 -10.275322 -10.275322 0.011076576 0.00083777002 0.010669578 0.021722381 -10.275322 0 2700 -10.275322 -10.275322 -0.002958533 -0.0042794766 -0.0031614446 -0.0014346776 -10.275322 0 2800 -10.275322 -10.275322 -0.00016732787 8.8716838e-05 -3.0884801e-05 -0.00055981564 -10.275322 0 2900 -10.275322 -10.275322 0.00085840526 0.001020852 0.00096100359 0.00059336014 -10.275322 0 3000 -10.275322 -10.275322 -0.00050799972 -4.7807696e-05 -0.00029247235 -0.0011837191 -10.275322 0 3020 -10.275322 -10.275322 9.669162e-06 0.00043789992 0.00023494854 -0.00064384097 -10.275322 0 Loop time of 104.457 on 1 procs for 3020 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 = -10.083579766 -10.2753223596 -10.2753223596 Force two-norm initial, final = 2.97877 2.19864e-06 Force max component initial, final = 2.82686 1.68071e-06 Final line search alpha, max atom move = 1 1.68071e-06 Iterations, force evaluations = 3020 6027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.9 | 100.9 | 100.9 | 0.0 | 96.59 Neigh | 1.5905 | 1.5905 | 1.5905 | 0.0 | 1.52 Comm | 0.62517 | 0.62517 | 0.62517 | 0.0 | 0.60 Output | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.342 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 560 Dangerous builds = 346 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3020 -10.082273 -10.082273 341.46003 71.629891 -123.15936 1075.9095 -10.082273 0 3100 -10.232345 -10.232345 -2.0948802 -10.259069 4.8648099 -0.8903819 -10.232345 0 3200 -10.234666 -10.234666 -0.45411063 -1.3919399 0.3965593 -0.36695129 -10.234666 0 3300 -10.235304 -10.235304 1.7009845 0.64213477 5.7820695 -1.3212507 -10.235304 0 3400 -10.25256 -10.25256 2.868866 -30.877928 16.27572 23.208806 -10.25256 0 3500 -10.260073 -10.260073 -40.310621 -59.069941 -64.508683 2.6467606 -10.260073 0 3600 -10.270952 -10.270952 5.8370957 0.52603926 26.762963 -9.7777148 -10.270952 0 3700 -10.273869 -10.273869 0.65843275 -6.2451099 4.2211524 3.9992557 -10.273869 0 3800 -10.274304 -10.274304 -15.04947 -27.1682 -12.579219 -5.4009922 -10.274304 0 3900 -10.274583 -10.274583 -1.7669215 -1.4165146 -5.426206 1.5419559 -10.274583 0 4000 -10.274627 -10.274627 -0.28876442 1.082366 -0.80047398 -1.1481853 -10.274627 0 4100 -10.274693 -10.274693 -0.24692976 -0.2392497 -0.24342814 -0.25811145 -10.274693 0 4200 -10.2747 -10.2747 -0.18840255 0.34239933 -0.30290311 -0.60470388 -10.2747 0 4300 -10.274703 -10.274703 -0.10424574 -0.048310296 -0.036813633 -0.22761328 -10.274703 0 4400 -10.274709 -10.274709 -0.7594405 -0.6897482 -1.1045515 -0.48402182 -10.274709 0 4500 -10.274726 -10.274726 -0.020214276 0.071253321 -0.067011956 -0.064884193 -10.274726 0 4600 -10.274728 -10.274728 0.13272743 0.078423401 0.3997672 -0.08000832 -10.274728 0 4700 -10.274728 -10.274728 0.006809373 0.034234825 -0.036693834 0.022887128 -10.274728 0 4800 -10.274728 -10.274728 0.025338726 -0.022396904 0.059181662 0.039231421 -10.274728 0 4900 -10.274728 -10.274728 -0.0083457068 -0.0086863 -0.035502594 0.019151773 -10.274728 0 5000 -10.274728 -10.274728 0.041344052 0.037370617 0.033974034 0.052687504 -10.274728 0 5100 -10.274728 -10.274728 -0.0010482959 0.0022342367 0.0078591935 -0.013238318 -10.274728 0 5200 -10.274728 -10.274728 0.01072463 0.0035395143 -0.017449675 0.04608405 -10.274728 0 5300 -10.274728 -10.274728 0.0029956623 0.0016322822 0.0019811623 0.0053735422 -10.274728 0 5400 -10.274728 -10.274728 0.0003268826 9.1195196e-05 -5.7411081e-05 0.00094686367 -10.274728 0 5500 -10.274728 -10.274728 -0.00086551658 -0.00063461454 -0.00061778604 -0.0013441492 -10.274728 0 5600 -10.274728 -10.274728 -0.00079521529 -0.00084773731 0.0040756295 -0.005613538 -10.274728 0 5691 -10.274728 -10.274728 -0.0010085849 -0.00088858036 -0.0021109798 -2.6194563e-05 -10.274728 0 Loop time of 122.029 on 1 procs for 2671 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0822733935 -10.2747282556 -10.2747282556 Force two-norm initial, final = 2.97943 6.03707e-06 Force max component initial, final = 2.80897 5.52455e-06 Final line search alpha, max atom move = 1 5.52455e-06 Iterations, force evaluations = 2671 5331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.13 | 118.13 | 118.13 | 0.0 | 96.81 Neigh | 1.6067 | 1.6067 | 1.6067 | 0.0 | 1.32 Comm | 0.62747 | 0.62747 | 0.62747 | 0.0 | 0.51 Output | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.661 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 Neighbor list builds = 468 Dangerous builds = 272 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5691 -10.274728 -10.274728 -0.0010085849 -0.00088858036 -0.0021109798 -2.619456e-05 -10.274728 0 5700 -10.274728 -10.274728 0.00050358198 0.0005789204 0.00043134003 0.0005004855 -10.274728 0 5800 -10.274728 -10.274728 -1.3033905e-05 7.1802998e-05 -5.7362168e-05 -5.3542544e-05 -10.274728 0 5900 -10.274728 -10.274728 -2.192205e-07 -1.0650604e-06 -4.043553e-07 8.1175417e-07 -10.274728 0 6000 -10.274728 -10.274728 1.1758932e-08 -8.0319259e-09 3.652573e-08 6.782992e-09 -10.274728 0 6100 -10.274728 -10.274728 -2.9404563e-10 -2.1934245e-09 -6.2031598e-10 1.9316036e-09 -10.274728 0 6158 -10.274728 -10.274728 5.5223279e-10 -3.7688816e-10 1.2526974e-09 7.8088915e-10 -10.274728 0 Loop time of 23.2928 on 1 procs for 467 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2747282556 -10.2747282556 -10.2747282556 Force two-norm initial, final = 6.00741e-06 3.9837e-12 Force max component initial, final = 5.51156e-06 3.27067e-12 Final line search alpha, max atom move = 1 3.27067e-12 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.857 | 22.857 | 22.857 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.44 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.00 Other | | 0.3311 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139639 ave 139639 max 139639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139639 Ave neighs/atom = 1203.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6158 -10.27361 -10.27361 2.1158124 -10.729075 11.48369 5.5928222 -10.27361 0 6200 -10.273638 -10.273638 0.086736272 0.062651664 0.13265043 0.06490672 -10.273638 0 6300 -10.273639 -10.273639 0.021391391 0.013063812 0.11678119 -0.065670824 -10.273639 0 6400 -10.273639 -10.273639 0.068290773 0.10186212 0.10930558 -0.006295379 -10.273639 0 6500 -10.273639 -10.273639 0.015623024 0.019556584 -0.04526042 0.072572908 -10.273639 0 6600 -10.273639 -10.273639 0.0013404159 0.0043445119 -0.00012618996 -0.00019707433 -10.273639 0 6700 -10.273639 -10.273639 0.0027141944 0.00019376989 0.0075759942 0.00037281922 -10.273639 0 6800 -10.273639 -10.273639 0.00030294708 -0.00046715642 -0.00031804823 0.0016940459 -10.273639 0 6884 -10.273639 -10.273639 -9.7486268e-07 -1.1049104e-05 -5.5443066e-06 1.3668822e-05 -10.273639 0 Loop time of 37.3614 on 1 procs for 726 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.273610265 -10.2736391184 -10.2736391184 Force two-norm initial, final = 0.0437231 1.25235e-07 Force max component initial, final = 0.0299828 3.56871e-08 Final line search alpha, max atom move = 0.5 1.78435e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.498 | 36.498 | 36.498 | 0.0 | 97.69 Neigh | 0.027062 | 0.027062 | 0.027062 | 0.0 | 0.07 Comm | 0.26262 | 0.26262 | 0.26262 | 0.0 | 0.70 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.00 Other | | 0.5714 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139833 ave 139833 max 139833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139833 Ave neighs/atom = 1205.46 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 : 6884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6884 -10.270862 -10.270862 5.263822 -9.6063011 11.543001 13.854766 -10.270862 0 6900 -10.270952 -10.270952 2.1719411 -1.6459912 5.8139557 2.347859 -10.270952 0 7000 -10.270966 -10.270966 0.23923274 0.15740752 0.43962977 0.12066094 -10.270966 0 7100 -10.270967 -10.270967 -0.20930194 0.060581219 -0.36032772 -0.32815932 -10.270967 0 7200 -10.270968 -10.270968 0.22625174 0.11388107 0.3189324 0.24594176 -10.270968 0 7300 -10.270968 -10.270968 -0.07697441 -0.10850283 -0.012762154 -0.10965824 -10.270968 0 7400 -10.270969 -10.270969 -0.011103632 -0.0033177596 -0.010025142 -0.019967994 -10.270969 0 7500 -10.270969 -10.270969 6.0043835e-05 0.00029236142 -0.0012884034 0.0011761735 -10.270969 0 7600 -10.270969 -10.270969 0.00040066957 0.00039880405 0.00048517181 0.00031803284 -10.270969 0 7700 -10.270969 -10.270969 2.8534653e-05 3.7846891e-05 2.8813909e-05 1.8943157e-05 -10.270969 0 7752 -10.270969 -10.270969 6.585928e-08 1.2438349e-07 -5.0300491e-08 1.2349484e-07 -10.270969 0 Loop time of 53.2481 on 1 procs for 868 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2708620765 -10.2709685216 -10.2709685216 Force two-norm initial, final = 0.0540205 5.08818e-10 Force max component initial, final = 0.0361757 3.24908e-10 Final line search alpha, max atom move = 1 3.24908e-10 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.141 | 52.141 | 52.141 | 0.0 | 97.92 Neigh | 0.063169 | 0.063169 | 0.063169 | 0.0 | 0.12 Comm | 0.24086 | 0.24086 | 0.24086 | 0.0 | 0.45 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.04 Other | | 0.7804 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139845 ave 139845 max 139845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139845 Ave neighs/atom = 1205.56 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 : 7752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7752 -10.267428 -10.267428 6.7330257 -8.1169866 10.596718 17.719346 -10.267428 0 7800 -10.267586 -10.267586 -0.35226251 -0.41756258 -0.26640021 -0.37282472 -10.267586 0 7900 -10.267591 -10.267591 -0.050917628 -0.14578526 0.011840918 -0.01880854 -10.267591 0 8000 -10.267591 -10.267591 0.004898139 0.010367277 0.014488737 -0.010161598 -10.267591 0 8100 -10.267591 -10.267591 8.0043463e-06 0.00017341509 -0.00031302917 0.00016362712 -10.267591 0 8200 -10.267591 -10.267591 -7.4000692e-06 -6.1988724e-06 -2.3655967e-06 -1.3635738e-05 -10.267591 0 8283 -10.267591 -10.267591 -3.398018e-07 -3.5812377e-07 -5.523255e-07 -1.0895614e-07 -10.267591 0 Loop time of 33.6497 on 1 procs for 531 steps with 116 atoms 32.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2674280129 -10.2675910886 -10.2675910886 Force two-norm initial, final = 0.0589225 1.86864e-09 Force max component initial, final = 0.0462739 1.44249e-09 Final line search alpha, max atom move = 1 1.44249e-09 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.995 | 32.995 | 32.995 | 0.0 | 98.06 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 0.04 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.34 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.00 Other | | 0.5257 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139849 ave 139849 max 139849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139849 Ave neighs/atom = 1205.59 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8283 -10.264024 -10.264024 6.8812992 -6.4678781 9.0180889 18.093687 -10.264024 0 8300 -10.264164 -10.264164 0.26661155 0.13174563 0.28598246 0.38210655 -10.264164 0 8400 -10.264187 -10.264187 -0.59034577 -0.18553136 -1.2035519 -0.38195402 -10.264187 0 8500 -10.264189 -10.264189 -0.048149957 -0.03054907 -0.089217809 -0.02468299 -10.264189 0 8600 -10.264189 -10.264189 0.014166446 0.036154718 0.00072234467 0.0056222759 -10.264189 0 8700 -10.264189 -10.264189 0.015330151 0.049986343 0.011395209 -0.0153911 -10.264189 0 8800 -10.264189 -10.264189 -0.0089828667 -0.011239311 -0.0022119334 -0.013497356 -10.264189 0 8900 -10.264189 -10.264189 -7.7216693e-05 -0.00015872714 -0.00012072215 4.7799207e-05 -10.264189 0 8994 -10.264189 -10.264189 -1.201499e-07 6.2955244e-07 1.1023312e-05 -1.2013314e-05 -10.264189 0 Loop time of 45.2558 on 1 procs for 711 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2640240514 -10.2641888607 -10.2641888607 Force two-norm initial, final = 0.0564942 5.92244e-08 Force max component initial, final = 0.0472615 3.13777e-08 Final line search alpha, max atom move = 0.5 1.56889e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.502 | 44.502 | 44.502 | 0.0 | 98.33 Neigh | 0.06606 | 0.06606 | 0.06606 | 0.0 | 0.15 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.46 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.024954 | 0.024954 | 0.024954 | 0.0 | 0.06 Other | | 0.4555 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139856 ave 139856 max 139856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139856 Ave neighs/atom = 1205.66 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 : 8994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -10.26108 -10.26108 6.0374135 -4.8873018 7.1258743 15.873668 -10.26108 0 9000 -10.261165 -10.261165 -1.010851 -6.6135584 5.1106976 -1.5296923 -10.261165 0 9100 -10.261205 -10.261205 -0.076725344 -0.40555381 -0.071304582 0.24668236 -10.261205 0 9200 -10.261207 -10.261207 -0.0010976018 -0.12301616 0.043001009 0.076722346 -10.261207 0 9300 -10.261207 -10.261207 0.022568539 -0.015076731 0.029450292 0.053332057 -10.261207 0 9400 -10.261207 -10.261207 0.0092930891 0.034531507 -0.0077652978 0.0011130579 -10.261207 0 9500 -10.261207 -10.261207 -0.0021709891 -0.0035469017 -0.00049603939 -0.0024700262 -10.261207 0 9600 -10.261207 -10.261207 2.4109134e-05 2.1976016e-05 1.6030265e-05 3.432112e-05 -10.261207 0 9700 -10.261207 -10.261207 3.0610616e-11 -3.4383484e-08 3.6387947e-09 3.0836521e-08 -10.261207 0 Loop time of 42.5488 on 1 procs for 706 steps with 116 atoms 34.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610804364 -10.2612071252 -10.2612071252 Force two-norm initial, final = 0.0481628 3.39799e-09 Force max component initial, final = 0.0414718 8.28621e-10 Final line search alpha, max atom move = 0.5 4.14311e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.577 | 41.577 | 41.577 | 0.0 | 97.72 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 0.24 Comm | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.43 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.00 Other | | 0.686 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139731 ave 139731 max 139731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139731 Ave neighs/atom = 1204.58 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 : 9700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -10.258831 -10.258831 4.6574191 -3.4301442 5.1535769 12.248825 -10.258831 0 9800 -10.258906 -10.258906 -0.08391817 -0.35075792 0.16204965 -0.063046241 -10.258906 0 9900 -10.258907 -10.258907 -0.017623914 -0.0029699248 -0.0042258291 -0.045675989 -10.258907 0 10000 -10.258907 -10.258907 -0.010923271 -0.0021701957 -0.035120782 0.0045211648 -10.258907 0 10100 -10.258907 -10.258907 -0.0018926065 -0.0028183371 -0.0023252253 -0.00053425722 -10.258907 0 10200 -10.258907 -10.258907 -0.00238408 -0.00055666144 -0.0032051873 -0.0033903912 -10.258907 0 10300 -10.258907 -10.258907 -0.00021460327 0.00017728569 0.00027772855 -0.001098824 -10.258907 0 10400 -10.258907 -10.258907 -1.4450548e-05 3.4249359e-05 3.227389e-05 -0.00010987489 -10.258907 0 10406 -10.258907 -10.258907 -1.3545611e-07 -5.0826715e-06 6.5715256e-06 -1.8952224e-06 -10.258907 0 Loop time of 45.2044 on 1 procs for 706 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588308279 -10.2589067695 -10.2589067695 Force two-norm initial, final = 0.0365993 3.28763e-07 Force max component initial, final = 0.0320078 8.10804e-08 Final line search alpha, max atom move = 0.5 4.05402e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.265 | 44.265 | 44.265 | 0.0 | 97.92 Neigh | 0.018523 | 0.018523 | 0.018523 | 0.0 | 0.04 Comm | 0.18768 | 0.18768 | 0.18768 | 0.0 | 0.42 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.00 Other | | 0.7314 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139710 ave 139710 max 139710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139710 Ave neighs/atom = 1204.4 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10406 -10.257397 -10.257397 2.9650685 -2.0884231 3.1521976 7.8314311 -10.257397 0 10500 -10.257428 -10.257428 0.004612248 -0.0066503118 0.0074564014 0.013030654 -10.257428 0 10600 -10.257428 -10.257428 0.0045603688 0.0060045731 -0.0036531272 0.01132966 -10.257428 0 10700 -10.257428 -10.257428 6.6040385e-05 0.0018740799 -0.0018568663 0.00018090749 -10.257428 0 10800 -10.257428 -10.257428 0.0002288616 -0.00040676876 0.00045814331 0.00063521023 -10.257428 0 10900 -10.257428 -10.257428 -9.8416946e-06 -1.1110245e-05 -1.9130649e-05 7.1581052e-07 -10.257428 0 10969 -10.257428 -10.257428 1.8438822e-07 1.7379805e-07 1.860664e-07 1.9330021e-07 -10.257428 0 Loop time of 36.7342 on 1 procs for 563 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2573965953 -10.2574284552 -10.2574284552 Force two-norm initial, final = 0.0232092 9.11148e-10 Force max component initial, final = 0.0204677 5.05189e-10 Final line search alpha, max atom move = 1 5.05189e-10 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.907 | 35.907 | 35.907 | 0.0 | 97.75 Neigh | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.12 Comm | 0.31649 | 0.31649 | 0.31649 | 0.0 | 0.86 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.00 Other | | 0.4657 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139645 ave 139645 max 139645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139645 Ave neighs/atom = 1203.84 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -10.256833 -10.256833 1.1957348 -0.77733801 1.2544773 3.110065 -10.256833 0 11000 -10.256839 -10.256839 -0.015395395 -0.030342867 0.021193947 -0.037037266 -10.256839 0 11100 -10.256839 -10.256839 -0.0085839158 0.0051358084 -0.022901628 -0.0079859277 -10.256839 0 11200 -10.256839 -10.256839 -0.012444424 -0.031014915 0.0024914669 -0.0088098229 -10.256839 0 11300 -10.256839 -10.256839 -0.0046560996 -0.010958594 -0.0094527445 0.0064430395 -10.256839 0 11400 -10.256839 -10.256839 0.0012737402 0.0022797982 0.00095651238 0.00058490999 -10.256839 0 11500 -10.256839 -10.256839 5.290415e-05 7.8176467e-05 4.3315436e-05 3.7220546e-05 -10.256839 0 11532 -10.256839 -10.256839 7.5152296e-07 1.8911062e-06 3.1584391e-07 4.7618776e-08 -10.256839 0 Loop time of 35.759 on 1 procs for 563 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568331616 -10.2568390336 -10.2568390336 Force two-norm initial, final = 0.00921766 6.39132e-09 Force max component initial, final = 0.00812909 4.94324e-09 Final line search alpha, max atom move = 1 4.94324e-09 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.811 | 34.811 | 34.811 | 0.0 | 97.35 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 0.08 Comm | 0.31702 | 0.31702 | 0.31702 | 0.0 | 0.89 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.00 Other | | 0.601 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11532 -10.257159 -10.257159 -0.62382309 0.4232636 -0.62994501 -1.6647879 -10.257159 0 11600 -10.257161 -10.257161 0.14869423 0.067309062 0.12450818 0.25426544 -10.257161 0 11700 -10.257161 -10.257161 0.010661787 -0.008663638 0.024936301 0.015712698 -10.257161 0 11800 -10.257161 -10.257161 0.0028928503 -0.02578875 0.040752415 -0.0062851137 -10.257161 0 11900 -10.257161 -10.257161 -0.00032321751 -0.0026017365 -0.0011476167 0.0027797007 -10.257161 0 11965 -10.257161 -10.257161 0.00048599635 -0.00081168799 0.00031380072 0.0019558763 -10.257161 0 Loop time of 27.4702 on 1 procs for 433 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2571589196 -10.2571612693 -10.2571612693 Force two-norm initial, final = 0.00494284 5.62483e-06 Force max component initial, final = 0.0043516 5.1125e-06 Final line search alpha, max atom move = 1 5.1125e-06 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.015 | 27.015 | 27.015 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12025 | 0.12025 | 0.12025 | 0.0 | 0.44 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.00 Other | | 0.3343 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11965 -10.258362 -10.258362 -2.3460374 1.6589555 -2.4543688 -6.2426987 -10.258362 0 12000 -10.258382 -10.258382 -0.14701264 -0.05336086 -0.10188906 -0.28578799 -10.258382 0 12100 -10.258383 -10.258383 0.064754705 0.085942662 -0.039049667 0.14737112 -10.258383 0 12200 -10.258383 -10.258383 0.047545974 0.023962389 0.085693659 0.032981875 -10.258383 0 12300 -10.258383 -10.258383 0.031292765 0.048500168 0.031637971 0.013740157 -10.258383 0 12400 -10.258383 -10.258383 0.026562006 0.036519216 0.031636364 0.011530438 -10.258383 0 12500 -10.258383 -10.258383 -0.010490811 -0.0085465595 -0.0085300187 -0.014395856 -10.258383 0 12600 -10.258383 -10.258383 0.00013401523 0.001163628 0.0023515623 -0.0031131446 -10.258383 0 12682 -10.258383 -10.258383 -1.4230961e-06 -1.0159886e-05 4.8552987e-06 1.0352986e-06 -10.258383 0 Loop time of 44.6485 on 1 procs for 717 steps with 116 atoms 33.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2583615792 -10.2583830015 -10.2583830015 Force two-norm initial, final = 0.0184464 3.49928e-07 Force max component initial, final = 0.0163175 7.45612e-08 Final line search alpha, max atom move = 0.5 3.72806e-08 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.947 | 43.947 | 43.947 | 0.0 | 98.43 Neigh | 0.0084982 | 0.0084982 | 0.0084982 | 0.0 | 0.02 Comm | 0.20436 | 0.20436 | 0.20436 | 0.0 | 0.46 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.00 Other | | 0.4864 | | | 1.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12682 -10.260394 -10.260394 -3.9095535 2.9347808 -4.2423304 -10.421111 -10.260394 0 12700 -10.260446 -10.260446 0.05023245 0.31355652 0.031250075 -0.19410924 -10.260446 0 12800 -10.260452 -10.260452 0.27688634 0.11961337 0.46592512 0.24512054 -10.260452 0 12900 -10.260453 -10.260453 -0.0086911067 -0.009374353 -0.0018080323 -0.014890935 -10.260453 0 13000 -10.260453 -10.260453 -0.0069053273 -0.018806436 -0.0067529379 0.0048433922 -10.260453 0 13100 -10.260453 -10.260453 0.0002018824 0.00033127488 0.00024672876 2.7643546e-05 -10.260453 0 13200 -10.260453 -10.260453 2.8034679e-06 4.141075e-06 -5.4702668e-07 4.8163555e-06 -10.260453 0 13267 -10.260453 -10.260453 -9.9069186e-08 -5.2809979e-08 1.6181073e-08 -2.6057865e-07 -10.260453 0 Loop time of 37.6913 on 1 procs for 585 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2603936722 -10.2604527412 -10.2604527412 Force two-norm initial, final = 0.0310145 7.76978e-10 Force max component initial, final = 0.027237 6.81075e-10 Final line search alpha, max atom move = 1 6.81075e-10 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.811 | 36.811 | 36.811 | 0.0 | 97.66 Neigh | 0.090952 | 0.090952 | 0.090952 | 0.0 | 0.24 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 0.42 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.00 Other | | 0.6315 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 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 : 13267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13267 -10.263151 -10.263151 -5.2432058 4.1478108 -5.9769048 -13.900523 -10.263151 0 13300 -10.263242 -10.263242 -0.96980111 -0.63798459 -1.7170042 -0.55441451 -10.263242 0 13400 -10.263252 -10.263252 -0.046267029 -0.4801017 -0.38747179 0.7287724 -10.263252 0 13500 -10.263256 -10.263256 -0.19565404 -0.018833526 -0.29927801 -0.2688506 -10.263256 0 13600 -10.263256 -10.263256 -0.083180231 0.11670055 -0.093194106 -0.27304714 -10.263256 0 13700 -10.263257 -10.263257 0.0052334456 0.0033149385 0.0045580227 0.0078273755 -10.263257 0 13800 -10.263257 -10.263257 0.02271217 0.032386061 0.01061124 0.025139209 -10.263257 0 13900 -10.263257 -10.263257 0.0011195246 0.0016336993 0.00087398743 0.00085088722 -10.263257 0 14000 -10.263257 -10.263257 -7.244109e-05 -9.2304819e-05 -4.0764011e-05 -8.4254441e-05 -10.263257 0 14100 -10.263257 -10.263257 -1.0457847e-05 -0.0001159872 -4.5757007e-06 8.9189359e-05 -10.263257 0 14187 -10.263257 -10.263257 -6.6237695e-05 -4.0385253e-05 -8.9927883e-05 -6.8399947e-05 -10.263257 0 Loop time of 59.0373 on 1 procs for 920 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2631505098 -10.2632569321 -10.2632569321 Force two-norm initial, final = 0.041823 3.17425e-07 Force max component initial, final = 0.0363259 2.34974e-07 Final line search alpha, max atom move = 1 2.34974e-07 Iterations, force evaluations = 920 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.57 | 57.57 | 57.57 | 0.0 | 97.52 Neigh | 0.043003 | 0.043003 | 0.043003 | 0.0 | 0.07 Comm | 0.44304 | 0.44304 | 0.44304 | 0.0 | 0.75 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.00 Other | | 0.9784 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139615 ave 139615 max 139615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139615 Ave neighs/atom = 1203.58 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14187 -10.26643 -10.26643 -6.1739535 5.4674523 -7.6886539 -16.300659 -10.26643 0 14200 -10.266551 -10.266551 -1.1611599 -1.8216488 -0.029375451 -1.6324553 -10.266551 0 14300 -10.266577 -10.266577 -0.045177918 -0.058823106 0.00024556014 -0.076956209 -10.266577 0 14400 -10.266577 -10.266577 -0.002572918 -0.014588001 -0.0018566004 0.0087258473 -10.266577 0 14500 -10.266577 -10.266577 -9.1110365e-05 -0.0001905362 -0.0015627503 0.0014799554 -10.266577 0 14572 -10.266577 -10.266577 -3.603503e-07 8.7538638e-06 -9.5507603e-06 -2.8415447e-07 -10.266577 0 Loop time of 24.4466 on 1 procs for 385 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2664296451 -10.2665773955 -10.2665773955 Force two-norm initial, final = 0.0501509 1.11304e-07 Force max component initial, final = 0.0425902 2.49507e-08 Final line search alpha, max atom move = 0.5 1.24754e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.854 | 23.854 | 23.854 | 0.0 | 97.57 Neigh | 0.083535 | 0.083535 | 0.083535 | 0.0 | 0.34 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.49 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.09 Other | | 0.3695 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 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 : 14572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14572 -10.269871 -10.269871 -6.3006997 6.9745372 -9.2170584 -16.659578 -10.269871 0 14600 -10.270015 -10.270015 -1.6006506 -2.5545221 -2.0185857 -0.228844 -10.270015 0 14700 -10.270031 -10.270031 0.010069091 0.00035738969 0.021829897 0.0080199855 -10.270031 0 14800 -10.270031 -10.270031 0.012491356 0.013668881 0.0056652791 0.01813991 -10.270031 0 14900 -10.270031 -10.270031 -0.0014833524 -0.0031082488 -0.0032040576 0.0018622492 -10.270031 0 14935 -10.270031 -10.270031 1.919171e-07 -5.6484701e-06 4.8995981e-06 1.3246233e-06 -10.270031 0 Loop time of 22.6636 on 1 procs for 363 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2698714721 -10.2700308028 -10.2700308028 Force two-norm initial, final = 0.0539053 2.4831e-07 Force max component initial, final = 0.0435186 4.68875e-08 Final line search alpha, max atom move = 0.5 2.34438e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 97.26 Neigh | 0.065965 | 0.065965 | 0.065965 | 0.0 | 0.29 Comm | 0.21825 | 0.21825 | 0.21825 | 0.0 | 0.96 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.00 Other | | 0.3348 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139674 ave 139674 max 139674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139674 Ave neighs/atom = 1204.09 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 : 14935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14935 -10.272886 -10.272886 -5.4747327 8.4486129 -10.449167 -14.423644 -10.272886 0 15000 -10.273004 -10.273004 0.002223705 -0.15595302 0.067188965 0.095435171 -10.273004 0 15100 -10.273006 -10.273006 0.067028981 0.099387892 0.33540155 -0.23370249 -10.273006 0 15200 -10.273007 -10.273007 -0.14249922 -0.21054414 -0.12743261 -0.089520917 -10.273007 0 15300 -10.273008 -10.273008 -0.00069569427 -0.0088108302 -0.01389355 0.020617297 -10.273008 0 15400 -10.273008 -10.273008 -3.9548266e-05 0.00023326272 0.00035699239 -0.0007088999 -10.273008 0 15500 -10.273008 -10.273008 0.00030512708 0.00096520672 -0.00032810151 0.00027827603 -10.273008 0 15600 -10.273008 -10.273008 1.9622449e-07 -7.9111253e-08 1.198133e-06 -5.3034827e-07 -10.273008 0 15641 -10.273008 -10.273008 -1.2485482e-09 -1.0089846e-07 1.1712947e-07 -1.9976661e-08 -10.273008 0 Loop time of 43.3648 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2728855936 -10.27300781 -10.27300781 Force two-norm initial, final = 0.0522131 2.86133e-09 Force max component initial, final = 0.0376697 8.23761e-10 Final line search alpha, max atom move = 0.5 4.1188e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.487 | 42.487 | 42.487 | 0.0 | 97.98 Neigh | 0.066713 | 0.066713 | 0.066713 | 0.0 | 0.15 Comm | 0.21894 | 0.21894 | 0.21894 | 0.0 | 0.50 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.02117 | 0.02117 | 0.02117 | 0.0 | 0.05 Other | | 0.571 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 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 : 15641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15641 -10.274628 -10.274628 -3.0630152 9.9981727 -11.070571 -8.1166472 -10.274628 0 15700 -10.274674 -10.274674 -0.035711028 -0.088968048 -0.044107327 0.02594229 -10.274674 0 15800 -10.274675 -10.274675 -0.022763766 -0.010376597 -0.044994819 -0.012919883 -10.274675 0 15900 -10.274675 -10.274675 -0.020910186 -0.039303032 0.022038075 -0.045465602 -10.274675 0 16000 -10.274675 -10.274675 -0.017570842 -0.0079564223 -0.012874218 -0.031881885 -10.274675 0 16100 -10.274675 -10.274675 -0.0013998525 -0.0011772548 -0.0018558881 -0.0011664146 -10.274675 0 16172 -10.274675 -10.274675 0.00028525871 0.00033963783 0.00023956173 0.00027657655 -10.274675 0 Loop time of 32.3333 on 1 procs for 531 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2746279984 -10.2746752247 -10.2746752247 Force two-norm initial, final = 0.04464 1.704e-06 Force max component initial, final = 0.0289073 8.86524e-07 Final line search alpha, max atom move = 1 8.86524e-07 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 97.84 Neigh | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.10 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.35 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.00 Other | | 0.5501 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139455 ave 139455 max 139455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139455 Ave neighs/atom = 1202.2 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16172 -10.274133 -10.274133 0.99680446 11.19353 -10.89671 2.6935935 -10.274133 0 16200 -10.274151 -10.274151 0.034868208 0.022322188 0.039702402 0.042580035 -10.274151 0 16300 -10.274152 -10.274152 0.010148742 0.083201469 -0.061058791 0.0083035487 -10.274152 0 16400 -10.274152 -10.274152 -0.0082575468 -0.026742932 0.0011454653 0.00082482609 -10.274152 0 16500 -10.274152 -10.274152 0.0028064968 0.076861202 -0.013214625 -0.055227087 -10.274152 0 16600 -10.274152 -10.274152 0.0074323385 -0.0021146093 -0.0038568875 0.028268512 -10.274152 0 16700 -10.274152 -10.274152 -0.0075258432 -0.0028314708 -0.0036340451 -0.016112014 -10.274152 0 16800 -10.274152 -10.274152 0.0088087364 0.0078917836 0.0060758111 0.012458615 -10.274152 0 16900 -10.274152 -10.274152 0.013149193 0.0047407998 0.0028482298 0.031858548 -10.274152 0 17000 -10.274152 -10.274152 0.0024832317 0.0043408179 -0.0011418581 0.0042507353 -10.274152 0 17100 -10.274152 -10.274152 0.00078903964 0.0018603934 0.00050385824 2.8672438e-06 -10.274152 0 17200 -10.274152 -10.274152 0.0004323542 0.00050373016 0.00074966143 4.3671007e-05 -10.274152 0 17300 -10.274152 -10.274152 8.9333245e-05 7.1151873e-05 7.7326785e-05 0.00011952108 -10.274152 0 17309 -10.274152 -10.274152 3.1744001e-06 2.4792043e-05 0.00010291502 -0.00011818386 -10.274152 0 Loop time of 69.1954 on 1 procs for 1137 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.274132979 -10.2741521188 -10.2741521188 Force two-norm initial, final = 0.0414835 4.17596e-07 Force max component initial, final = 0.0292254 3.08566e-07 Final line search alpha, max atom move = 1 3.08566e-07 Iterations, force evaluations = 1137 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.851 | 67.851 | 67.851 | 0.0 | 98.06 Neigh | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.01 Comm | 0.468 | 0.468 | 0.468 | 0.0 | 0.68 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0023792 | 0.0023792 | 0.0023792 | 0.0 | 0.00 Other | | 0.8694 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139317 ave 139317 max 139317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139317 Ave neighs/atom = 1201.01 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 : 17309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17309 -10.270725 -10.270725 6.3948834 11.576341 -9.6789466 17.287256 -10.270725 0 17400 -10.270891 -10.270891 -0.043153643 -0.093733332 -0.0056608142 -0.030066782 -10.270891 0 17500 -10.270893 -10.270893 -0.023120281 -0.065713199 -0.072008706 0.068361062 -10.270893 0 17600 -10.270893 -10.270893 -0.024382885 -0.020935863 -0.033962572 -0.01825022 -10.270893 0 17700 -10.270893 -10.270893 0.0010740896 0.0021266337 7.0020918e-05 0.001025614 -10.270893 0 17792 -10.270893 -10.270893 0.00027815445 0.00048540417 9.5070608e-05 0.00025398856 -10.270893 0 Loop time of 29.1483 on 1 procs for 483 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2707247214 -10.2708927285 -10.2708927285 Force two-norm initial, final = 0.060891 1.45846e-06 Force max component initial, final = 0.0451372 1.2674e-06 Final line search alpha, max atom move = 1 1.2674e-06 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.548 | 28.548 | 28.548 | 0.0 | 97.94 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.37 Comm | 0.14028 | 0.14028 | 0.14028 | 0.0 | 0.48 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.00 Other | | 0.3508 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139387 ave 139387 max 139387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139387 Ave neighs/atom = 1201.61 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 : 17792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17792 -10.264505 -10.264505 11.940856 10.735881 -7.7067558 32.793444 -10.264505 0 17800 -10.264866 -10.264866 -1.5199957 -1.5973201 -0.90829644 -2.0543706 -10.264866 0 17900 -10.265028 -10.265028 -0.39833917 -0.47509169 -0.23540948 -0.48451633 -10.265028 0 18000 -10.265029 -10.265029 -0.094140174 -0.038871712 -0.06541698 -0.17813183 -10.265029 0 18100 -10.265029 -10.265029 0.03611032 0.012318168 -0.0043466444 0.10035944 -10.265029 0 18200 -10.26503 -10.26503 -0.031053416 -0.020184841 -0.049417253 -0.023558154 -10.26503 0 18300 -10.26503 -10.26503 0.039714545 -0.0073463435 0.065312558 0.061177421 -10.26503 0 18400 -10.26503 -10.26503 -1.9793439e-05 0.00056490986 0.00040502674 -0.0010293169 -10.26503 0 18498 -10.26503 -10.26503 -2.6578619e-08 1.6412468e-06 -3.6875834e-07 -1.3522244e-06 -10.26503 0 Loop time of 42.9811 on 1 procs for 706 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2645049443 -10.2650298926 -10.2650298926 Force two-norm initial, final = 0.094466 7.88777e-08 Force max component initial, final = 0.0856408 1.69314e-08 Final line search alpha, max atom move = 0.5 8.46569e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.98 | 41.98 | 41.98 | 0.0 | 97.67 Neigh | 0.20593 | 0.20593 | 0.20593 | 0.0 | 0.48 Comm | 0.25685 | 0.25685 | 0.25685 | 0.0 | 0.60 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.00 Other | | 0.5369 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139341 ave 139341 max 139341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139341 Ave neighs/atom = 1201.22 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18498 -10.256383 -10.256383 16.23041 8.716472 -5.5074735 45.482233 -10.256383 0 18500 -10.256439 -10.256439 -0.26472363 1.9260126 3.4224397 -6.1426232 -10.256439 0 18600 -10.257303 -10.257303 0.047597044 0.0083936143 -1.2812399 1.4156374 -10.257303 0 18700 -10.257314 -10.257314 -0.24978927 -0.11186731 -0.16303502 -0.47446549 -10.257314 0 18800 -10.257315 -10.257315 -0.078830773 -0.056941746 -0.22003291 0.040482333 -10.257315 0 18900 -10.257317 -10.257317 0.24947796 0.44206745 0.16601313 0.14035329 -10.257317 0 19000 -10.257318 -10.257318 0.023819665 -0.0715826 0.055525291 0.087516304 -10.257318 0 19100 -10.257318 -10.257318 -0.022674586 -0.024064639 -0.024726659 -0.019232461 -10.257318 0 19200 -10.257318 -10.257318 0.0008318432 0.0022120387 -0.00080252829 0.0010860191 -10.257318 0 19300 -10.257318 -10.257318 0.0016594534 0.0017460903 0.00066546213 0.0025668077 -10.257318 0 19400 -10.257318 -10.257318 -0.0001892834 -0.00017001883 -0.00030057234 -9.7259017e-05 -10.257318 0 19500 -10.257318 -10.257318 -3.0629881e-06 8.4668624e-06 -1.528392e-05 -2.3719063e-06 -10.257318 0 19544 -10.257318 -10.257318 8.1714652e-05 0.00018513645 1.5713377e-05 4.4294131e-05 -10.257318 0 Loop time of 63.6109 on 1 procs for 1046 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2563830634 -10.2573180134 -10.2573180134 Force two-norm initial, final = 0.124836 5.0144e-07 Force max component initial, final = 0.118821 4.83925e-07 Final line search alpha, max atom move = 1 4.83925e-07 Iterations, force evaluations = 1046 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.025 | 62.025 | 62.025 | 0.0 | 97.51 Neigh | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.30 Comm | 0.36429 | 0.36429 | 0.36429 | 0.0 | 0.57 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.04 Other | | 1.003 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139261 ave 139261 max 139261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139261 Ave neighs/atom = 1200.53 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 : 19544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19544 -10.247521 -10.247521 18.563335 6.1498746 -3.5710268 53.111158 -10.247521 0 19600 -10.248694 -10.248694 -2.3916982 -4.3436627 -2.0779761 -0.7534557 -10.248694 0 19700 -10.248728 -10.248728 0.3880723 0.14720716 0.63537233 0.38163742 -10.248728 0 19800 -10.248729 -10.248729 0.037449835 0.065876761 0.00085870958 0.045614035 -10.248729 0 19900 -10.248729 -10.248729 0.0054802749 -0.0065618274 -0.01142121 0.034423862 -10.248729 0 20000 -10.248729 -10.248729 0.0011483324 0.0011765647 0.0055558123 -0.0032873798 -10.248729 0 20100 -10.248729 -10.248729 -0.0041043204 -0.0018711721 -0.0087243704 -0.0017174186 -10.248729 0 20138 -10.248729 -10.248729 -0.0012355696 -0.0014312279 -0.00074614256 -0.0015293382 -10.248729 0 Loop time of 36.1056 on 1 procs for 594 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2475212794 -10.2487292781 -10.2487292781 Force two-norm initial, final = 0.143499 6.04315e-06 Force max component initial, final = 0.138822 3.99693e-06 Final line search alpha, max atom move = 1 3.99693e-06 Iterations, force evaluations = 594 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.096 | 35.096 | 35.096 | 0.0 | 97.20 Neigh | 0.26657 | 0.26657 | 0.26657 | 0.0 | 0.74 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.40 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.00 Other | | 0.596 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139163 ave 139163 max 139163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139163 Ave neighs/atom = 1199.68 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 : 20138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20138 -10.238808 -10.238808 18.94896 3.493162 -2.1882182 55.541936 -10.238808 0 20200 -10.240047 -10.240047 1.1820168 0.9555205 1.1520954 1.4384344 -10.240047 0 20300 -10.240084 -10.240084 0.029110223 0.055828645 0.019892675 0.011609348 -10.240084 0 20400 -10.240084 -10.240084 0.036931038 0.092471263 0.050542793 -0.032220943 -10.240084 0 20500 -10.240084 -10.240084 0.0087627356 0.020928466 -0.0029639374 0.0083236779 -10.240084 0 20600 -10.240084 -10.240084 0.0011198151 -0.00026938588 0.0024557242 0.0011731069 -10.240084 0 20700 -10.240084 -10.240084 4.3412443e-06 8.8621008e-06 1.7448968e-07 3.9871424e-06 -10.240084 0 20800 -10.240084 -10.240084 2.5860675e-08 2.6890578e-08 2.5227519e-08 2.5463927e-08 -10.240084 0 20900 -10.240084 -10.240084 3.4991393e-08 3.1048198e-08 3.8435199e-08 3.5490782e-08 -10.240084 0 20916 -10.240084 -10.240084 8.9821089e-11 -8.8665006e-11 -7.385318e-11 4.3198145e-10 -10.240084 0 Loop time of 48.1317 on 1 procs for 778 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2388082336 -10.2400841341 -10.2400841341 Force two-norm initial, final = 0.149158 2.37394e-12 Force max component initial, final = 0.145262 1.12969e-12 Final line search alpha, max atom move = 0.5 5.64843e-13 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.096 | 47.096 | 47.096 | 0.0 | 97.85 Neigh | 0.24694 | 0.24694 | 0.24694 | 0.0 | 0.51 Comm | 0.21019 | 0.21019 | 0.21019 | 0.0 | 0.44 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.00 Other | | 0.5771 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 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 : 20916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20916 -10.230735 -10.230735 18.131195 1.4119165 -1.1774647 54.159132 -10.230735 0 21000 -10.231907 -10.231907 0.041252188 0.089544638 0.064262798 -0.030050872 -10.231907 0 21100 -10.231922 -10.231922 -0.11077164 0.35211706 -0.68131669 -0.0031152901 -10.231922 0 21200 -10.231922 -10.231922 -0.050206364 -0.0043493548 -0.025538323 -0.12073141 -10.231922 0 21300 -10.231922 -10.231922 -0.0031370629 -0.00055361679 0.029718246 -0.038575818 -10.231922 0 21400 -10.231922 -10.231922 0.0052144793 -0.0082200515 0.022781391 0.0010820979 -10.231922 0 21500 -10.231922 -10.231922 -0.014059623 -0.023537688 -0.0024481583 -0.016193024 -10.231922 0 21600 -10.231922 -10.231922 0.00017308475 0.00019374351 0.0001278889 0.00019762185 -10.231922 0 21622 -10.231922 -10.231922 1.9351973e-08 2.8472372e-07 -1.4239031e-07 -8.4277487e-08 -10.231922 0 Loop time of 44.0081 on 1 procs for 706 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2307353756 -10.2319224054 -10.2319224054 Force two-norm initial, final = 0.145112 5.87526e-08 Force max component initial, final = 0.141735 1.5805e-08 Final line search alpha, max atom move = 0.5 7.90252e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.849 | 42.849 | 42.849 | 0.0 | 97.37 Neigh | 0.23188 | 0.23188 | 0.23188 | 0.0 | 0.53 Comm | 0.17785 | 0.17785 | 0.17785 | 0.0 | 0.40 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.00 Other | | 0.7472 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 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 : 21622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21622 -10.223522 -10.223522 16.479418 -0.16827588 -0.60687127 50.213402 -10.223522 0 21700 -10.224522 -10.224522 0.080891954 0.07314232 -0.10173712 0.27127066 -10.224522 0 21800 -10.224535 -10.224535 0.071826821 -0.13175829 -0.068738261 0.41597701 -10.224535 0 21900 -10.224535 -10.224535 0.14670358 0.17814436 0.19601158 0.065954798 -10.224535 0 22000 -10.224535 -10.224535 0.0020098527 -0.00018376711 0.0054669201 0.00074640513 -10.224535 0 22100 -10.224535 -10.224535 0.00045274934 0.0034622129 -0.0023077093 0.00020374445 -10.224535 0 22200 -10.224535 -10.224535 -0.00057371868 -0.00075718449 3.1175054e-05 -0.0009951466 -10.224535 0 22300 -10.224535 -10.224535 -8.0883247e-05 -0.00017970645 -2.2812776e-05 -4.0130513e-05 -10.224535 0 22328 -10.224535 -10.224535 -4.5012514e-08 -6.354367e-09 -1.1662441e-07 -1.2058763e-08 -10.224535 0 Loop time of 44.0026 on 1 procs for 706 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2235222604 -10.2245351559 -10.2245351559 Force two-norm initial, final = 0.134465 3.49762e-08 Force max component initial, final = 0.131492 6.82023e-09 Final line search alpha, max atom move = 0.5 3.41011e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.805 | 42.805 | 42.805 | 0.0 | 97.28 Neigh | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.46 Comm | 0.22109 | 0.22109 | 0.22109 | 0.0 | 0.50 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.00 Other | | 0.7702 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 1198.64 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 : 22328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22328 -10.217233 -10.217233 14.505279 -1.1649277 -0.27171014 44.952475 -10.217233 0 22400 -10.218033 -10.218033 0.1293599 -0.30578735 0.17802801 0.51583903 -10.218033 0 22500 -10.218044 -10.218044 -0.079425195 -0.086124656 -0.15402841 0.0018774816 -10.218044 0 22600 -10.218045 -10.218045 -0.050602274 -0.065749406 -0.030148576 -0.05590884 -10.218045 0 22700 -10.218045 -10.218045 0.00038174118 -0.0016399523 0.0058323759 -0.0030472 -10.218045 0 22800 -10.218045 -10.218045 -0.00041784941 -0.00038297721 -0.00040408613 -0.00046648488 -10.218045 0 22900 -10.218045 -10.218045 0.00019235775 0.00014204702 0.00017369558 0.00026133065 -10.218045 0 23000 -10.218045 -10.218045 -7.578873e-05 -6.6434975e-05 -4.0824086e-05 -0.00012010713 -10.218045 0 23034 -10.218045 -10.218045 -3.8816869e-09 1.4698019e-07 -1.2888696e-07 -2.9738288e-08 -10.218045 0 Loop time of 43.1309 on 1 procs for 706 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2172329336 -10.218045013 -10.218045013 Force two-norm initial, final = 0.120405 7.78621e-09 Force max component initial, final = 0.117787 1.71379e-09 Final line search alpha, max atom move = 0.5 8.56895e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.108 | 42.108 | 42.108 | 0.0 | 97.63 Neigh | 0.22508 | 0.22508 | 0.22508 | 0.0 | 0.52 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 0.45 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.029489 | 0.029489 | 0.029489 | 0.0 | 0.07 Other | | 0.5728 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 1197.6 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 : 23034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23034 -10.21186 -10.21186 12.427822 -1.7595659 -0.097189349 39.140222 -10.21186 0 23100 -10.212456 -10.212456 -0.46181058 -1.2887128 -0.59226436 0.49554541 -10.212456 0 23200 -10.212479 -10.212479 0.022661343 0.05396495 -0.025958334 0.039977412 -10.212479 0 23300 -10.212479 -10.212479 0.064448045 0.17323125 0.048998946 -0.028886055 -10.212479 0 23400 -10.212479 -10.212479 -0.0017304184 -0.0010632874 -0.0013897188 -0.0027382489 -10.212479 0 23500 -10.212479 -10.212479 0.00043290245 0.0014511058 0.0021180707 -0.0022704691 -10.212479 0 23600 -10.212479 -10.212479 0.0036352854 0.0039469069 0.0048491834 0.0021097659 -10.212479 0 23700 -10.212479 -10.212479 0.00077871221 0.00022331191 0.00035566634 0.0017571584 -10.212479 0 23800 -10.212479 -10.212479 -0.0014677646 -0.0031833899 -0.0016696034 0.0004496995 -10.212479 0 23900 -10.212479 -10.212479 0.0016092616 0.0025507943 0.0013304665 0.00094652415 -10.212479 0 24000 -10.212479 -10.212479 -0.00043999243 -0.00017465964 -0.00074735846 -0.0003979592 -10.212479 0 24091 -10.212479 -10.212479 -3.0594398e-08 -2.7610013e-07 1.0995296e-07 7.436397e-08 -10.212479 0 Loop time of 64.042 on 1 procs for 1057 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2118600121 -10.2124788754 -10.2124788754 Force two-norm initial, final = 0.1049 5.65976e-08 Force max component initial, final = 0.102614 1.2851e-08 Final line search alpha, max atom move = 0.5 6.4255e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.376 | 62.376 | 62.376 | 0.0 | 97.40 Neigh | 0.21589 | 0.21589 | 0.21589 | 0.0 | 0.34 Comm | 0.35222 | 0.35222 | 0.35222 | 0.0 | 0.55 Output | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.04 Modify | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.00 Other | | 1.071 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138746 ave 138746 max 138746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138746 Ave neighs/atom = 1196.09 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 : 24091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24091 -10.207366 -10.207366 10.40549 -1.9422679 -0.005512894 33.16425 -10.207366 0 24100 -10.207689 -10.207689 15.729487 24.599607 11.819601 10.769254 -10.207689 0 24200 -10.207813 -10.207813 0.032150726 0.30728314 0.24917327 -0.46000423 -10.207813 0 24300 -10.207814 -10.207814 -0.050244978 -0.028944432 -0.0327828 -0.089007702 -10.207814 0 24400 -10.207814 -10.207814 0.019622686 0.0045752829 0.011351436 0.042941338 -10.207814 0 24500 -10.207814 -10.207814 -0.0020059466 -0.0064695914 0.0040313518 -0.0035796003 -10.207814 0 24600 -10.207814 -10.207814 -0.0036994036 -0.0033845856 -0.0064188478 -0.0012947773 -10.207814 0 24700 -10.207814 -10.207814 -0.0033737421 -0.0036507871 0.00015653578 -0.006626975 -10.207814 0 24800 -10.207814 -10.207814 0.00011463923 -0.001574696 0.0020285512 -0.00010993755 -10.207814 0 24900 -10.207814 -10.207814 -0.00021127489 -4.9592759e-05 -0.00048730304 -9.6928867e-05 -10.207814 0 24959 -10.207814 -10.207814 2.7813379e-05 -0.00011457192 -0.00069426555 0.00089227761 -10.207814 0 Loop time of 52.4129 on 1 procs for 868 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2073663233 -10.2078144151 -10.2078144151 Force two-norm initial, final = 0.088945 3.01259e-06 Force max component initial, final = 0.0869903 2.34046e-06 Final line search alpha, max atom move = 1 2.34046e-06 Iterations, force evaluations = 868 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.339 | 51.339 | 51.339 | 0.0 | 97.95 Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 0.16 Comm | 0.25833 | 0.25833 | 0.25833 | 0.0 | 0.49 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.00 Other | | 0.7317 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138707 ave 138707 max 138707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138707 Ave neighs/atom = 1195.75 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24959 -10.203701 -10.203701 8.4895743 -1.8795009 0.052070196 27.296154 -10.203701 0 25000 -10.20399 -10.20399 -0.13898231 0.83955605 -0.18685749 -1.0696455 -10.20399 0 25100 -10.204004 -10.204004 0.079587989 0.17320919 0.02774288 0.037811893 -10.204004 0 25200 -10.204005 -10.204005 0.12978333 0.10110711 0.20953705 0.078705841 -10.204005 0 25300 -10.204006 -10.204006 0.056592265 0.057849002 -0.042882627 0.15481042 -10.204006 0 25400 -10.204008 -10.204008 0.12051618 0.17364316 0.051516945 0.13638842 -10.204008 0 25500 -10.204008 -10.204008 0.00025732326 -0.001300366 0.0013754229 0.00069691292 -10.204008 0 25600 -10.204008 -10.204008 2.3793985e-05 -9.5584035e-05 -5.2170627e-06 0.00017218305 -10.204008 0 25665 -10.204008 -10.204008 -2.0451052e-09 -7.1899167e-07 1.2984106e-06 -5.8555425e-07 -10.204008 0 Loop time of 42.384 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2037005822 -10.204007534 -10.204007534 Force two-norm initial, final = 0.073252 9.52687e-08 Force max component initial, final = 0.0716291 2.17384e-08 Final line search alpha, max atom move = 0.5 1.08692e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.464 | 41.464 | 41.464 | 0.0 | 97.83 Neigh | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.29 Comm | 0.29236 | 0.29236 | 0.29236 | 0.0 | 0.69 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.00 Other | | 0.5033 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138764 ave 138764 max 138764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138764 Ave neighs/atom = 1196.24 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 : 25665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25665 -10.200817 -10.200817 6.6385738 -1.6789438 0.056994973 21.53767 -10.200817 0 25700 -10.200999 -10.200999 -0.39469365 -0.248834 -0.47006189 -0.46518505 -10.200999 0 25800 -10.20101 -10.20101 0.031712569 -0.04186136 0.1897424 -0.052743329 -10.20101 0 25900 -10.201011 -10.201011 0.064261103 0.24940719 0.10006654 -0.15669042 -10.201011 0 26000 -10.201011 -10.201011 0.073914748 0.0074086278 0.080552235 0.13378338 -10.201011 0 26100 -10.201011 -10.201011 0.0080925431 -0.0047397127 0.018390435 0.010626907 -10.201011 0 26200 -10.201011 -10.201011 0.00026997086 0.00024997406 -0.00021242457 0.0007723631 -10.201011 0 26300 -10.201011 -10.201011 0.00056782178 0.0011379105 0.00090703394 -0.00034147906 -10.201011 0 26371 -10.201011 -10.201011 3.0241529e-08 1.2214823e-06 2.3739971e-07 -1.3681574e-06 -10.201011 0 Loop time of 42.2659 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2008170142 -10.2010111289 -10.2010111289 Force two-norm initial, final = 0.0578412 8.08874e-08 Force max component initial, final = 0.0565386 1.75564e-08 Final line search alpha, max atom move = 0.5 8.7782e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.325 | 41.325 | 41.325 | 0.0 | 97.77 Neigh | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.28 Comm | 0.32709 | 0.32709 | 0.32709 | 0.0 | 0.77 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.00 Other | | 0.4955 | | | 1.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138738 ave 138738 max 138738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138738 Ave neighs/atom = 1196.02 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 : 26371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26371 -10.198671 -10.198671 4.9069905 -1.3541294 0.060454684 16.014646 -10.198671 0 26400 -10.198771 -10.198771 -0.85628101 -1.0877651 -0.1960537 -1.2850242 -10.198771 0 26500 -10.198776 -10.198776 -0.19009988 -0.49487183 -0.029476063 -0.045951751 -10.198776 0 26600 -10.198779 -10.198779 -0.1792309 -0.06464099 -0.072369902 -0.40068181 -10.198779 0 26700 -10.19878 -10.19878 0.1603845 0.35055843 0.00057754001 0.13001751 -10.19878 0 26800 -10.19878 -10.19878 0.0067398021 0.022972407 0.01687934 -0.019632341 -10.19878 0 26900 -10.19878 -10.19878 0.0045286958 0.0029201539 0.015796323 -0.005130389 -10.19878 0 27000 -10.19878 -10.19878 0.005828846 -0.0090276403 -0.0060835195 0.032597698 -10.19878 0 27100 -10.19878 -10.19878 0.0040995682 0.0051126628 -0.00036041015 0.0075464518 -10.19878 0 27200 -10.19878 -10.19878 0.0016522948 0.0028639845 0.0017990342 0.00029386565 -10.19878 0 27300 -10.19878 -10.19878 4.8066601e-05 6.7223312e-05 0.00024828902 -0.00017131252 -10.19878 0 27400 -10.19878 -10.19878 -1.3610368e-05 -3.7017881e-07 -1.6937449e-05 -2.3523475e-05 -10.19878 0 27428 -10.19878 -10.19878 -3.3454832e-09 1.3725946e-07 -1.103453e-07 -3.6950606e-08 -10.19878 0 Loop time of 64.3028 on 1 procs for 1057 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1986710504 -10.1987804709 -10.1987804709 Force two-norm initial, final = 0.0430362 1.0548e-08 Force max component initial, final = 0.0420524 2.1796e-09 Final line search alpha, max atom move = 0.5 1.0898e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.807 | 62.807 | 62.807 | 0.0 | 97.67 Neigh | 0.093221 | 0.093221 | 0.093221 | 0.0 | 0.14 Comm | 0.41151 | 0.41151 | 0.41151 | 0.0 | 0.64 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.03016 | 0.03016 | 0.03016 | 0.0 | 0.05 Other | | 0.9609 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138737 ave 138737 max 138737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138737 Ave neighs/atom = 1196.01 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 : 27428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27428 -10.19723 -10.19723 3.2879555 -0.90832615 0.047280626 10.724912 -10.19723 0 27500 -10.19728 -10.19728 -0.48967585 -0.62212077 -0.54109909 -0.3058077 -10.19728 0 27600 -10.19728 -10.19728 -0.004178366 -0.068629725 0.075996192 -0.019901565 -10.19728 0 27700 -10.19728 -10.19728 0.017331682 0.0031655054 0.027839476 0.020990066 -10.19728 0 27800 -10.19728 -10.19728 -0.035859223 -0.059556626 -0.023116418 -0.024904626 -10.19728 0 27900 -10.19728 -10.19728 -0.0031739201 0.0019760393 -0.0064362004 -0.0050615993 -10.19728 0 27954 -10.19728 -10.19728 -2.7778444e-05 -1.421087e-05 -1.4967556e-05 -5.4156907e-05 -10.19728 0 Loop time of 31.8686 on 1 procs for 526 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1972301505 -10.1972804677 -10.1972804677 Force two-norm initial, final = 0.0288276 2.13182e-07 Force max component initial, final = 0.0281685 1.42241e-07 Final line search alpha, max atom move = 1 1.42241e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.381 | 31.381 | 31.381 | 0.0 | 98.47 Neigh | 0.043812 | 0.043812 | 0.043812 | 0.0 | 0.14 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.39 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.00 Other | | 0.3176 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 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 : 27954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27954 -10.196472 -10.196472 1.7306297 -0.49553636 0.041733737 5.6456917 -10.196472 0 28000 -10.196485 -10.196485 -0.2096285 -0.25429388 -0.2099651 -0.16462653 -10.196485 0 28100 -10.196486 -10.196486 -0.12053378 -0.10822094 -0.065772632 -0.18760778 -10.196486 0 28200 -10.196486 -10.196486 0.065503911 0.063228037 0.046213823 0.087069872 -10.196486 0 28300 -10.196487 -10.196487 -0.05839396 -0.089320569 -0.064138702 -0.021722611 -10.196487 0 28400 -10.196487 -10.196487 0.0085825645 0.0098040984 0.026051073 -0.010107478 -10.196487 0 28500 -10.196487 -10.196487 8.1477412e-05 9.8429807e-05 6.2856936e-05 8.3145491e-05 -10.196487 0 28600 -10.196487 -10.196487 3.3553974e-06 6.2995411e-06 -9.5569245e-07 4.7223434e-06 -10.196487 0 28646 -10.196487 -10.196487 2.8524398e-08 1.494918e-07 -1.8189565e-08 -4.5729041e-08 -10.196487 0 Loop time of 41.306 on 1 procs for 692 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.196471955 -10.1964866904 -10.1964866904 Force two-norm initial, final = 0.0151909 5.98915e-10 Force max component initial, final = 0.0148304 3.92727e-10 Final line search alpha, max atom move = 1 3.92727e-10 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.505 | 40.505 | 40.505 | 0.0 | 98.06 Neigh | 0.059125 | 0.059125 | 0.059125 | 0.0 | 0.14 Comm | 0.22117 | 0.22117 | 0.22117 | 0.0 | 0.54 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.00 Other | | 0.5189 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138824 ave 138824 max 138824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138824 Ave neighs/atom = 1196.76 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28646 -10.196385 -10.196385 0.22430315 -0.045664859 -0.00015158029 0.71872589 -10.196385 0 28700 -10.196386 -10.196386 0.1234692 0.10970124 0.069390965 0.19131538 -10.196386 0 28800 -10.196386 -10.196386 -0.0045508375 -0.016142369 -0.0047594593 0.007249316 -10.196386 0 28900 -10.196386 -10.196386 0.0032253026 -0.022060176 0.011273419 0.020462665 -10.196386 0 29000 -10.196386 -10.196386 7.2349418e-06 -7.7528659e-05 -4.7352561e-05 0.00014658605 -10.196386 0 29100 -10.196386 -10.196386 7.3461136e-05 -0.00018383694 0.00057067106 -0.00016645072 -10.196386 0 29200 -10.196386 -10.196386 -1.3111418e-06 1.0533664e-05 -7.2465816e-06 -7.2205083e-06 -10.196386 0 29300 -10.196386 -10.196386 -1.8249878e-08 1.568637e-09 -2.5104347e-08 -3.1213924e-08 -10.196386 0 29350 -10.196386 -10.196386 6.1170272e-10 4.6490914e-09 -2.8841203e-09 7.0137017e-11 -10.196386 0 Loop time of 42.0374 on 1 procs for 704 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1963845564 -10.196385615 -10.196385615 Force two-norm initial, final = 0.00205445 2.72879e-11 Force max component initial, final = 0.00188814 1.22136e-11 Final line search alpha, max atom move = 0.5 6.1068e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.341 | 41.341 | 41.341 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.25 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.00 Other | | 0.5906 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138783 ave 138783 max 138783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138783 Ave neighs/atom = 1196.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29350 -10.196968 -10.196968 -1.2427161 0.38139492 -0.055509056 -4.0540343 -10.196968 0 29400 -10.196975 -10.196975 0.052912613 0.28988211 -0.08979551 -0.041348766 -10.196975 0 29500 -10.196976 -10.196976 0.042334364 0.011123108 -0.08135101 0.19723099 -10.196976 0 29600 -10.196976 -10.196976 -0.0017882282 0.067491209 -0.056822267 -0.016033626 -10.196976 0 29700 -10.196976 -10.196976 0.0097895147 0.012488927 0.054108662 -0.037229044 -10.196976 0 29800 -10.196976 -10.196976 -0.0044107465 -0.0028867714 -0.0078081023 -0.0025373659 -10.196976 0 29900 -10.196976 -10.196976 -0.0087298102 -0.0070055907 -0.012634935 -0.0065489048 -10.196976 0 30000 -10.196976 -10.196976 -0.00041492118 -0.00056391232 -0.00033063694 -0.00035021427 -10.196976 0 30100 -10.196976 -10.196976 -9.7084068e-05 -0.00038621024 0.00014385202 -4.8893989e-05 -10.196976 0 30200 -10.196976 -10.196976 -0.00024680916 -0.0002612497 -0.00024639714 -0.00023278063 -10.196976 0 30300 -10.196976 -10.196976 7.5979717e-06 5.2366764e-05 -4.9540637e-05 1.9967788e-05 -10.196976 0 30303 -10.196976 -10.196976 -3.8275325e-06 -7.2621525e-06 -6.4238263e-06 2.2033813e-06 -10.196976 0 Loop time of 57.3017 on 1 procs for 953 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1969677938 -10.1969761236 -10.1969761236 Force two-norm initial, final = 0.0109267 3.06094e-08 Force max component initial, final = 0.0106503 1.90771e-08 Final line search alpha, max atom move = 1 1.90771e-08 Iterations, force evaluations = 953 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.266 | 56.266 | 56.266 | 0.0 | 98.19 Neigh | 0.028668 | 0.028668 | 0.028668 | 0.0 | 0.05 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.32 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.00 Other | | 0.8187 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 1196.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30303 -10.198231 -10.198231 -2.7047488 0.75711424 -0.088800566 -8.7825602 -10.198231 0 30400 -10.198267 -10.198267 0.11738923 -0.034222321 0.28606825 0.10032177 -10.198267 0 30500 -10.198267 -10.198267 -0.022086551 0.06975191 -0.038925848 -0.097085716 -10.198267 0 30600 -10.198267 -10.198267 0.053010176 0.10978682 -0.023109749 0.072353461 -10.198267 0 30700 -10.198267 -10.198267 0.0028257931 0.0028282219 0.001375746 0.0042734114 -10.198267 0 30800 -10.198267 -10.198267 0.0041997713 0.0015860964 0.0066757558 0.0043374617 -10.198267 0 30900 -10.198267 -10.198267 0.0002400731 -0.0013163811 -0.00025549222 0.0022920926 -10.198267 0 30914 -10.198267 -10.198267 -0.00018719848 -0.00014586193 -0.00024483515 -0.00017089835 -10.198267 0 Loop time of 36.8879 on 1 procs for 611 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1982311418 -10.1982674547 -10.1982674547 Force two-norm initial, final = 0.0236097 9.26299e-07 Force max component initial, final = 0.0230712 6.4309e-07 Final line search alpha, max atom move = 1 6.4309e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.195 | 36.195 | 36.195 | 0.0 | 98.12 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 0.07 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.37 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.00 Other | | 0.5274 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 1196.93 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30914 -10.200196 -10.200196 -4.105485 1.1353223 -0.083162959 -13.368614 -10.200196 0 31000 -10.200281 -10.200281 0.5846523 0.096562506 0.30335836 1.354036 -10.200281 0 31100 -10.200281 -10.200281 0.016708916 0.029886841 0.021412153 -0.0011722463 -10.200281 0 31200 -10.200281 -10.200281 0.0012208528 0.0011475397 0.0021316866 0.00038333218 -10.200281 0 31300 -10.200281 -10.200281 0.0011802215 -3.6519703e-05 0.002340046 0.0012371383 -10.200281 0 31400 -10.200281 -10.200281 0.00068999655 0.00056921484 0.00075907973 0.00074169508 -10.200281 0 31459 -10.200281 -10.200281 2.8534663e-05 0.00010893987 -8.1598839e-05 5.8262958e-05 -10.200281 0 Loop time of 32.8653 on 1 procs for 545 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2001960135 -10.200280967 -10.200280967 Force two-norm initial, final = 0.035927 3.92625e-07 Force max component initial, final = 0.0351139 2.86078e-07 Final line search alpha, max atom move = 1 2.86078e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.117 | 32.117 | 32.117 | 0.0 | 97.72 Neigh | 0.035795 | 0.035795 | 0.035795 | 0.0 | 0.11 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 0.42 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.00 Other | | 0.5733 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138902 ave 138902 max 138902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138902 Ave neighs/atom = 1197.43 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 : 31459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31459 -10.202894 -10.202894 -5.5266089 1.4185424 -0.10706741 -17.891302 -10.202894 0 31500 -10.203043 -10.203043 1.5450111 0.14373954 1.2956759 3.195618 -10.203043 0 31600 -10.203049 -10.203049 -0.081669458 -0.19947296 -0.23004705 0.18451163 -10.203049 0 31700 -10.203049 -10.203049 0.029429918 0.026515831 0.026842846 0.034931078 -10.203049 0 31800 -10.203049 -10.203049 4.0127425e-05 0.0076965404 0.0097360418 -0.0173122 -10.203049 0 31900 -10.203049 -10.203049 0.00051605283 0.0016079062 -0.0011992013 0.0011394536 -10.203049 0 32000 -10.203049 -10.203049 0.00070578905 0.00037666269 0.0016910819 4.9622601e-05 -10.203049 0 32100 -10.203049 -10.203049 -8.5217712e-05 0.00010636701 -0.00020424533 -0.00015777481 -10.203049 0 32177 -10.203049 -10.203049 -1.1044972e-07 9.1186498e-07 5.0650136e-08 -1.2938643e-06 -10.203049 0 Loop time of 43.3613 on 1 procs for 718 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2028943029 -10.2030492641 -10.2030492641 Force two-norm initial, final = 0.0480575 1.88819e-08 Force max component initial, final = 0.0469836 4.09492e-09 Final line search alpha, max atom move = 0.5 2.04746e-09 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.434 | 42.434 | 42.434 | 0.0 | 97.86 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 0.03 Comm | 0.26295 | 0.26295 | 0.26295 | 0.0 | 0.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.00 Other | | 0.6491 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 1197.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32177 -10.206366 -10.206366 -7.0037004 1.5146265 -0.08139406 -22.444334 -10.206366 0 32200 -10.206585 -10.206585 -1.6304784 0.72102421 0.74421173 -6.356671 -10.206585 0 32300 -10.206609 -10.206609 0.11798211 0.52869571 0.028954534 -0.2037039 -10.206609 0 32400 -10.206612 -10.206612 0.14522483 0.15233016 -0.074584757 0.35792907 -10.206612 0 32500 -10.206613 -10.206613 -0.20113337 -0.32649322 -0.23982068 -0.037086225 -10.206613 0 32600 -10.206614 -10.206614 -0.020930485 -0.015263224 -0.03041342 -0.017114811 -10.206614 0 32700 -10.206614 -10.206614 -0.006559441 0.013229564 -0.019327327 -0.013580559 -10.206614 0 32800 -10.206614 -10.206614 0.0039668133 0.0058875113 0.0019303942 0.0040825345 -10.206614 0 32900 -10.206614 -10.206614 3.3625377e-05 -0.00023827278 6.7760047e-05 0.00027138887 -10.206614 0 33000 -10.206614 -10.206614 -1.1340566e-05 -1.1883451e-05 -1.3218693e-05 -8.9195525e-06 -10.206614 0 33100 -10.206614 -10.206614 -4.1037239e-06 5.7563857e-07 -3.5181937e-06 -9.3686165e-06 -10.206614 0 33200 -10.206614 -10.206614 1.2874145e-09 6.7111603e-09 5.2882659e-09 -8.1371828e-09 -10.206614 0 33300 -10.206614 -10.206614 1.113302e-08 1.5109047e-08 3.4470041e-09 1.4843009e-08 -10.206614 0 33400 -10.206614 -10.206614 1.4623131e-10 1.0535894e-10 9.3208874e-11 2.4012612e-10 -10.206614 0 33421 -10.206614 -10.206614 2.3819446e-11 5.9874961e-11 2.1409107e-11 -9.8257319e-12 -10.206614 0 Loop time of 75.0715 on 1 procs for 1244 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2063658914 -10.2066135491 -10.2066135491 Force two-norm initial, final = 0.0602268 2.2688e-13 Force max component initial, final = 0.0589241 1.57134e-13 Final line search alpha, max atom move = 1 1.57134e-13 Iterations, force evaluations = 1244 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.587 | 73.587 | 73.587 | 0.0 | 98.02 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.03 Comm | 0.36417 | 0.36417 | 0.36417 | 0.0 | 0.49 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.04 Other | | 1.069 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 1198.09 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 : 33421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33421 -10.210659 -10.210659 -8.446363 1.5715294 -0.062094933 -26.848524 -10.210659 0 33500 -10.21102 -10.21102 0.25796177 0.14546009 0.38564721 0.24277802 -10.21102 0 33600 -10.211021 -10.211021 0.015351182 -0.032386253 -0.055393267 0.13383307 -10.211021 0 33700 -10.211021 -10.211021 0.026636992 0.037504507 0.051010285 -0.0086038181 -10.211021 0 33800 -10.211021 -10.211021 0.0018029845 -0.0013978343 -0.0020412858 0.0088480735 -10.211021 0 33900 -10.211021 -10.211021 0.0069504347 0.0065130831 0.0048445434 0.0094936775 -10.211021 0 34000 -10.211021 -10.211021 0.00014302316 0.00012334521 0.00015991769 0.00014580659 -10.211021 0 34100 -10.211021 -10.211021 0.00023656839 0.00025672661 0.00040107045 5.1908092e-05 -10.211021 0 34142 -10.211021 -10.211021 1.1011025e-06 3.3936757e-07 2.372154e-06 5.91786e-07 -10.211021 0 Loop time of 42.2782 on 1 procs for 721 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2106586839 -10.2110211806 -10.2110211806 Force two-norm initial, final = 0.0720057 3.92402e-08 Force max component initial, final = 0.0704624 9.48503e-09 Final line search alpha, max atom move = 0.5 4.74251e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.37 | 41.37 | 41.37 | 0.0 | 97.85 Neigh | 0.072472 | 0.072472 | 0.072472 | 0.0 | 0.17 Comm | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.41 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.00 Other | | 0.6618 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 1197.41 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 : 34142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34142 -10.215818 -10.215818 -9.9608955 1.3665277 -0.017090026 -31.232124 -10.215818 0 34200 -10.216302 -10.216302 0.031680095 -0.017293076 0.44102268 -0.32868932 -10.216302 0 34300 -10.216318 -10.216318 0.17847164 -0.054552213 0.16891564 0.42105148 -10.216318 0 34400 -10.216318 -10.216318 0.029222535 0.088406688 -0.03286211 0.032123028 -10.216318 0 34500 -10.216318 -10.216318 -0.0046797739 -0.0039383757 -0.0077731182 -0.0023278277 -10.216318 0 34600 -10.216318 -10.216318 -0.0051582647 -0.0055614662 -0.0094521696 -0.00046115823 -10.216318 0 34700 -10.216318 -10.216318 -0.00056062485 -0.00038182148 0.00026380288 -0.0015638559 -10.216318 0 34763 -10.216318 -10.216318 2.6133248e-05 -9.2871437e-05 7.1407532e-06 0.00016413043 -10.216318 0 Loop time of 38.509 on 1 procs for 621 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2158179516 -10.2163179629 -10.2163179629 Force two-norm initial, final = 0.0836916 4.96505e-07 Force max component initial, final = 0.0819332 4.30575e-07 Final line search alpha, max atom move = 1 4.30575e-07 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.682 | 37.682 | 37.682 | 0.0 | 97.85 Neigh | 0.17199 | 0.17199 | 0.17199 | 0.0 | 0.45 Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.49 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.00 Other | | 0.4668 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138868 ave 138868 max 138868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138868 Ave neighs/atom = 1197.14 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 : 34763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34763 -10.22188 -10.22188 -11.386061 1.0369192 0.081498329 -35.276601 -10.22188 0 34800 -10.222489 -10.222489 1.0846677 0.90266969 1.6614932 0.68984015 -10.222489 0 34900 -10.222521 -10.222521 -0.35913585 -1.2300671 -0.66731374 0.81997331 -10.222521 0 35000 -10.222535 -10.222535 0.048555819 -0.0006771157 0.14830501 -0.0019604372 -10.222535 0 35100 -10.222535 -10.222535 0.015469691 -0.092999805 0.13516867 0.0042402115 -10.222535 0 35200 -10.222535 -10.222535 -0.021395046 -0.040730593 -0.058053533 0.034598987 -10.222535 0 35300 -10.222535 -10.222535 0.015846804 -0.0040539347 -0.017467298 0.069061644 -10.222535 0 35400 -10.222535 -10.222535 -0.039180005 -0.027797277 -0.022178344 -0.067564393 -10.222535 0 35500 -10.222535 -10.222535 -0.0094675112 -0.012613535 -0.011004845 -0.0047841533 -10.222535 0 35600 -10.222535 -10.222535 0.00032548381 -0.00063449656 0.0010184186 0.00059252939 -10.222535 0 35700 -10.222535 -10.222535 0.00067858144 0.0012190423 6.7756326e-06 0.00080992633 -10.222535 0 35800 -10.222535 -10.222535 -2.1796774e-06 2.1720108e-07 -4.9290569e-06 -1.8271764e-06 -10.222535 0 35900 -10.222535 -10.222535 -4.8511983e-08 -2.6540944e-09 2.6805396e-07 -4.1093582e-07 -10.222535 0 36000 -10.222535 -10.222535 -2.5284865e-10 -4.8208249e-10 -3.5175477e-10 7.5291295e-11 -10.222535 0 36090 -10.222535 -10.222535 1.0292286e-10 1.0017184e-10 1.9758358e-10 1.1013157e-11 -10.222535 0 Loop time of 89.0591 on 1 procs for 1327 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2218803247 -10.2225350966 -10.2225350966 Force two-norm initial, final = 0.0944863 7.30374e-13 Force max component initial, final = 0.0924989 5.17836e-13 Final line search alpha, max atom move = 1 5.17836e-13 Iterations, force evaluations = 1327 2651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.952 | 86.952 | 86.952 | 0.0 | 97.63 Neigh | 0.23995 | 0.23995 | 0.23995 | 0.0 | 0.27 Comm | 0.45839 | 0.45839 | 0.45839 | 0.0 | 0.51 Output | 0.01233 | 0.01233 | 0.01233 | 0.0 | 0.01 Modify | 0.023027 | 0.023027 | 0.023027 | 0.0 | 0.03 Other | | 1.373 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 1196.51 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36090 -10.228847 -10.228847 -12.732051 0.36981781 0.3521547 -38.918124 -10.228847 0 36100 -10.229499 -10.229499 -1.0691288 0.29046264 -1.1382227 -2.3596262 -10.229499 0 36200 -10.229656 -10.229656 0.5654715 0.70374973 1.8692522 -0.87658739 -10.229656 0 36300 -10.229663 -10.229663 0.052633828 0.052803829 -0.073792949 0.1788906 -10.229663 0 36400 -10.229664 -10.229664 0.1580885 0.018558997 0.21340132 0.24230518 -10.229664 0 36500 -10.229664 -10.229664 -0.0020373351 0.0056998884 0.0073243763 -0.01913627 -10.229664 0 36600 -10.229664 -10.229664 0.0073942984 0.010437579 0.013495127 -0.0017498104 -10.229664 0 36700 -10.229664 -10.229664 0.0056164033 0.0040823585 -1.3841789e-05 0.012780693 -10.229664 0 36800 -10.229664 -10.229664 0.0076214417 0.010644602 0.021378547 -0.0091588242 -10.229664 0 36900 -10.229664 -10.229664 -0.0015329276 -0.0025753184 0.0015738484 -0.0035973129 -10.229664 0 37000 -10.229664 -10.229664 -0.001401765 -0.0016710308 -0.0018322171 -0.00070204727 -10.229664 0 37100 -10.229664 -10.229664 3.8735177e-07 0.00029963742 -0.0009741557 0.00067568033 -10.229664 0 37200 -10.229664 -10.229664 -0.00059416028 -0.00022987997 -0.0003979925 -0.0011546084 -10.229664 0 37300 -10.229664 -10.229664 -2.2227566e-05 -5.6542969e-05 -0.00011053594 0.00010039621 -10.229664 0 37400 -10.229664 -10.229664 8.0355163e-08 5.4807997e-08 7.1056445e-08 1.1520105e-07 -10.229664 0 37500 -10.229664 -10.229664 2.8661773e-11 6.3196289e-09 -5.4348902e-09 -7.9875342e-10 -10.229664 0 37524 -10.229664 -10.229664 -3.4926293e-10 -1.0957043e-10 -1.458587e-10 -7.9235967e-10 -10.229664 0 Loop time of 95.8393 on 1 procs for 1434 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2288468479 -10.2296637698 -10.2296637698 Force two-norm initial, final = 0.104208 2.49114e-12 Force max component initial, final = 0.101992 2.07659e-12 Final line search alpha, max atom move = 1 2.07659e-12 Iterations, force evaluations = 1434 2863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.543 | 93.543 | 93.543 | 0.0 | 97.60 Neigh | 0.24932 | 0.24932 | 0.24932 | 0.0 | 0.26 Comm | 0.58345 | 0.58345 | 0.58345 | 0.0 | 0.61 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.0030837 | 0.0030837 | 0.0030837 | 0.0 | 0.00 Other | | 1.46 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 1197.66 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 : 37524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37524 -10.236649 -10.236649 -13.936901 -0.69390916 0.71427246 -41.831065 -10.236649 0 37600 -10.237595 -10.237595 -0.23788121 -0.2419006 -0.23996866 -0.23177436 -10.237595 0 37700 -10.237615 -10.237615 0.0013448485 0.019112721 -0.030375773 0.015297598 -10.237615 0 37800 -10.237616 -10.237616 0.017367291 0.0088677688 0.031786824 0.01144728 -10.237616 0 37900 -10.237616 -10.237616 0.00042977465 -0.0023732835 0.003839666 -0.0001770585 -10.237616 0 38000 -10.237616 -10.237616 -0.0050150791 0.017632544 -0.03441828 0.0017404992 -10.237616 0 38100 -10.237616 -10.237616 -4.364951e-05 -0.00054633383 -0.0034091739 0.0038245592 -10.237616 0 38200 -10.237616 -10.237616 0.00024361029 0.001427013 -0.0055654626 0.0048692805 -10.237616 0 38300 -10.237616 -10.237616 0.00021555668 -0.00057914841 -3.0627907e-05 0.0012564463 -10.237616 0 38400 -10.237616 -10.237616 1.1674302e-07 -2.6976086e-07 1.6953497e-06 -1.0753598e-06 -10.237616 0 38500 -10.237616 -10.237616 -1.3906067e-07 -4.5986442e-07 -1.6074858e-07 2.0343098e-07 -10.237616 0 38600 -10.237616 -10.237616 -1.244708e-10 -1.7892661e-11 3.7202446e-11 -3.9272218e-10 -10.237616 0 38680 -10.237616 -10.237616 1.6302257e-10 2.0066318e-10 1.6121946e-10 1.2718508e-10 -10.237616 0 Loop time of 77.7108 on 1 procs for 1156 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.236649246 -10.2376156205 -10.2376156205 Force two-norm initial, final = 0.11203 8.97538e-13 Force max component initial, final = 0.109561 5.25176e-13 Final line search alpha, max atom move = 1 5.25176e-13 Iterations, force evaluations = 1156 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.777 | 75.777 | 75.777 | 0.0 | 97.51 Neigh | 0.25702 | 0.25702 | 0.25702 | 0.0 | 0.33 Comm | 0.62412 | 0.62412 | 0.62412 | 0.0 | 0.80 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.00 Other | | 1.05 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138977 ave 138977 max 138977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138977 Ave neighs/atom = 1198.08 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 : 38680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38680 -10.245095 -10.245095 -14.703278 -2.1390013 1.3602365 -43.331069 -10.245095 0 38700 -10.246019 -10.246019 0.38354819 0.54605509 0.22425482 0.38033467 -10.246019 0 38800 -10.246156 -10.246156 0.063587115 0.044311033 0.059679296 0.086771016 -10.246156 0 38900 -10.246158 -10.246158 -0.0002924456 -0.13920652 -0.17109709 0.30942628 -10.246158 0 39000 -10.246158 -10.246158 0.0036557003 0.0016421073 0.0020632543 0.0072617393 -10.246158 0 39100 -10.246158 -10.246158 -0.00065481548 -0.00055913577 -0.00032238938 -0.0010829213 -10.246158 0 39200 -10.246158 -10.246158 0.0003807241 0.00020548533 0.00036487873 0.00057180824 -10.246158 0 39300 -10.246158 -10.246158 -2.1777224e-06 -1.904985e-06 -1.7982172e-06 -2.8299651e-06 -10.246158 0 39302 -10.246158 -10.246158 3.7221635e-06 5.8991991e-06 4.6804823e-06 5.8680912e-07 -10.246158 0 Loop time of 41.6507 on 1 procs for 622 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2450954658 -10.2461579233 -10.2461579233 Force two-norm initial, final = 0.116221 2.03087e-08 Force max component initial, final = 0.113419 1.54294e-08 Final line search alpha, max atom move = 1 1.54294e-08 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.486 | 40.486 | 40.486 | 0.0 | 97.20 Neigh | 0.23316 | 0.23316 | 0.23316 | 0.0 | 0.56 Comm | 0.18799 | 0.18799 | 0.18799 | 0.0 | 0.45 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.00 Other | | 0.7421 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 39302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39302 -10.253778 -10.253778 -14.788525 -4.0442641 2.4080564 -42.729367 -10.253778 0 39400 -10.254825 -10.254825 0.40493248 0.25063749 0.35205503 0.61210494 -10.254825 0 39500 -10.254829 -10.254829 0.038833555 0.050299549 0.15938257 -0.093181453 -10.254829 0 39600 -10.25483 -10.25483 -0.067951692 -0.023531563 -0.068545943 -0.11177757 -10.25483 0 39700 -10.25483 -10.25483 0.042696079 0.02299411 0.20679748 -0.10170335 -10.25483 0 39800 -10.25483 -10.25483 -0.013286816 -0.012744825 -0.032339056 0.0052234334 -10.25483 0 39900 -10.25483 -10.25483 -0.0013290754 0.0011702943 -0.0016382171 -0.0035193033 -10.25483 0 40000 -10.25483 -10.25483 -0.0014820543 -0.0019828807 -0.0030291764 0.00056589405 -10.25483 0 40100 -10.25483 -10.25483 0.00024523816 0.00017862888 -0.00091020013 0.0014672857 -10.25483 0 40114 -10.25483 -10.25483 0.00022244753 0.00012665471 0.00068228857 -0.0001416007 -10.25483 0 Loop time of 55.1103 on 1 procs for 812 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.253777516 -10.2548302102 -10.2548302102 Force two-norm initial, final = 0.115095 1.87966e-06 Force max component initial, final = 0.111772 1.78365e-06 Final line search alpha, max atom move = 1 1.78365e-06 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.742 | 53.742 | 53.742 | 0.0 | 97.52 Neigh | 0.33225 | 0.33225 | 0.33225 | 0.0 | 0.60 Comm | 0.34006 | 0.34006 | 0.34006 | 0.0 | 0.62 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.00 Other | | 0.6941 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139242 ave 139242 max 139242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139242 Ave neighs/atom = 1200.36 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 : 40114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40114 -10.262005 -10.262005 -13.705203 -6.2016621 3.9084196 -38.822367 -10.262005 0 40200 -10.262865 -10.262865 -0.064148893 0.10986731 1.300899 -1.603213 -10.262865 0 40300 -10.262889 -10.262889 -0.15837291 -0.31002598 -0.12596069 -0.039132051 -10.262889 0 40400 -10.26289 -10.26289 -0.093886049 -0.010517459 -0.22343317 -0.047707518 -10.26289 0 40500 -10.26289 -10.26289 -0.044560119 -0.10491462 0.056923294 -0.085689034 -10.26289 0 40600 -10.26289 -10.26289 -0.0092672721 -0.013888564 0.036437026 -0.050350278 -10.26289 0 40700 -10.26289 -10.26289 -0.038893153 -0.0094631206 0.0069406996 -0.11415704 -10.26289 0 40800 -10.26289 -10.26289 -0.0031921099 0.0062772998 -0.001020042 -0.014833588 -10.26289 0 40900 -10.26289 -10.26289 -6.3151041e-05 0.0076861847 -0.0037460593 -0.0041295786 -10.26289 0 41000 -10.26289 -10.26289 -0.00086772714 8.4956831e-05 -0.0031829413 0.00049480309 -10.26289 0 41100 -10.26289 -10.26289 0.00094030345 0.0021675448 0.0013764335 -0.00072306794 -10.26289 0 41200 -10.26289 -10.26289 0.00073997913 0.0009693812 0.00054358883 0.00070696735 -10.26289 0 41212 -10.26289 -10.26289 -0.00032139996 -7.0091646e-05 -0.00042482905 -0.0004692792 -10.26289 0 Loop time of 74.5991 on 1 procs for 1098 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.262005073 -10.2628898905 -10.2628898905 Force two-norm initial, final = 0.105761 1.74187e-06 Force max component initial, final = 0.10149 1.22695e-06 Final line search alpha, max atom move = 1 1.22695e-06 Iterations, force evaluations = 1098 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.948 | 72.948 | 72.948 | 0.0 | 97.79 Neigh | 0.30493 | 0.30493 | 0.30493 | 0.0 | 0.41 Comm | 0.29336 | 0.29336 | 0.29336 | 0.0 | 0.39 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 0.00 Other | | 1.05 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139384 ave 139384 max 139384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139384 Ave neighs/atom = 1201.59 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 : 41212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41212 -10.268808 -10.268808 -11.219064 -8.4448191 5.9199782 -31.132351 -10.268808 0 41300 -10.269364 -10.269364 -1.7104981 -1.7810483 -3.3730768 0.022630901 -10.269364 0 41400 -10.26938 -10.26938 -0.010990003 -0.011124031 -0.0017297482 -0.020116229 -10.26938 0 41500 -10.269381 -10.269381 0.00035708048 -0.00090364914 0.0016904309 0.00028445969 -10.269381 0 41600 -10.269381 -10.269381 0.0069627487 0.01020457 0.0037193818 0.0069642942 -10.269381 0 41700 -10.269381 -10.269381 0.0001750262 0.0002220116 0.00011272343 0.00019034358 -10.269381 0 41800 -10.269381 -10.269381 1.1079593e-05 2.4771989e-05 -1.6040103e-05 2.4506892e-05 -10.269381 0 41900 -10.269381 -10.269381 7.6149861e-08 1.2034215e-07 -7.6140671e-08 1.8424811e-07 -10.269381 0 41925 -10.269381 -10.269381 -1.0511568e-11 7.4909797e-09 -9.9539602e-09 2.4314458e-09 -10.269381 0 Loop time of 47.9278 on 1 procs for 713 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2688084782 -10.2693805758 -10.2693805758 Force two-norm initial, final = 0.0876775 9.48094e-11 Force max component initial, final = 0.0813431 2.59931e-11 Final line search alpha, max atom move = 0.5 1.29965e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.985 | 46.985 | 46.985 | 0.0 | 98.03 Neigh | 0.15808 | 0.15808 | 0.15808 | 0.0 | 0.33 Comm | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.46 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.00 Other | | 0.5643 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139485 ave 139485 max 139485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139485 Ave neighs/atom = 1202.46 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 : 41925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41925 -10.273206 -10.273206 -7.186648 -10.189331 8.2217528 -19.592366 -10.273206 0 42000 -10.273428 -10.273428 0.74407261 0.87974631 0.72926809 0.62320343 -10.273428 0 42100 -10.273439 -10.273439 0.13905951 0.12026664 -0.026696382 0.32360827 -10.273439 0 42200 -10.273439 -10.273439 -0.036740433 -0.016924699 0.084876667 -0.17817327 -10.273439 0 42300 -10.273439 -10.273439 -0.0073143299 -0.0015721233 -0.0010493233 -0.019321543 -10.273439 0 42400 -10.273439 -10.273439 -0.0051477952 -0.001255167 -0.0071816678 -0.0070065507 -10.273439 0 42500 -10.273439 -10.273439 -0.00050133121 -0.00032061613 -0.00065201808 -0.00053135941 -10.273439 0 42556 -10.273439 -10.273439 -1.3421604e-05 -1.1903401e-05 -6.2694138e-05 3.4332728e-05 -10.273439 0 Loop time of 42.4062 on 1 procs for 631 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2732058328 -10.2734394 -10.2734394 Force two-norm initial, final = 0.0627047 2.21666e-07 Force max component initial, final = 0.0511703 1.63661e-07 Final line search alpha, max atom move = 1 1.63661e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.444 | 41.444 | 41.444 | 0.0 | 97.73 Neigh | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.24 Comm | 0.35955 | 0.35955 | 0.35955 | 0.0 | 0.85 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.00 Other | | 0.5009 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139534 ave 139534 max 139534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139534 Ave neighs/atom = 1202.88 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42556 -10.27469 -10.27469 -2.3531953 -11.010665 10.284 -6.3329209 -10.27469 0 42600 -10.274726 -10.274726 0.19095409 0.097415007 0.088479706 0.38696757 -10.274726 0 42700 -10.274728 -10.274728 0.17398567 0.48049708 0.086264384 -0.044804457 -10.274728 0 42800 -10.274728 -10.274728 -0.15835237 -0.096734985 -0.17129781 -0.20702432 -10.274728 0 42900 -10.274728 -10.274728 0.0017885594 -0.091049957 -0.0022604552 0.09867609 -10.274728 0 43000 -10.274728 -10.274728 -0.013067934 -0.0088810163 -0.017542872 -0.012779913 -10.274728 0 43100 -10.274728 -10.274728 0.00454874 0.011501658 0.0037613111 -0.0016167493 -10.274728 0 43200 -10.274728 -10.274728 -0.0024715419 -0.0045408544 -0.00087295932 -0.0020008121 -10.274728 0 43262 -10.274728 -10.274728 -2.4052827e-07 -7.48375e-08 -3.7309107e-06 3.0841634e-06 -10.274728 0 Loop time of 47.7993 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2746904908 -10.2747281341 -10.2747281341 Force two-norm initial, final = 0.0429063 3.49749e-07 Force max component initial, final = 0.02875 8.02659e-08 Final line search alpha, max atom move = 0.5 4.01329e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.901 | 46.901 | 46.901 | 0.0 | 98.12 Neigh | 0.032247 | 0.032247 | 0.032247 | 0.0 | 0.07 Comm | 0.28675 | 0.28675 | 0.28675 | 0.0 | 0.60 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.05 Other | | 0.5575 | | | 1.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139639 ave 139639 max 139639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139639 Ave neighs/atom = 1203.78 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43262 -10.274312 -10.274312 0.78564757 0.1546236 0.10920809 2.093111 -10.274312 0 43300 -10.274314 -10.274314 -0.10471791 -0.058151176 0.013348332 -0.2693509 -10.274314 0 43400 -10.274314 -10.274314 -0.0073990449 -0.010771953 -0.0074350557 -0.0039901266 -10.274314 0 43500 -10.274314 -10.274314 -0.0013254811 -0.00069212956 0.0004610574 -0.003745371 -10.274314 0 43600 -10.274314 -10.274314 -0.0001873033 -0.00039646548 0.00079231642 -0.00095776083 -10.274314 0 43631 -10.274314 -10.274314 3.5862247e-06 1.3671645e-06 8.2269117e-06 1.1645979e-06 -10.274314 0 Loop time of 24.4733 on 1 procs for 369 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.274311921 -10.274314298 -10.274314298 Force two-norm initial, final = 0.00563293 3.11375e-07 Force max component initial, final = 0.00546491 9.57193e-08 Final line search alpha, max atom move = 0.5 4.78596e-08 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.961 | 23.961 | 23.961 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.00 Other | | 0.3575 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139601 ave 139601 max 139601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139601 Ave neighs/atom = 1203.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43631 -10.273071 -10.273071 2.3443957 -10.58183 11.37601 6.2390071 -10.273071 0 43700 -10.273102 -10.273102 0.07897588 0.12423147 0.17525042 -0.062554256 -10.273102 0 43800 -10.273103 -10.273103 0.0096625607 -0.071633896 0.036494018 0.06412756 -10.273103 0 43900 -10.273103 -10.273103 0.064461487 0.098784043 0.025208896 0.069391522 -10.273103 0 44000 -10.273103 -10.273103 0.0064867176 0.020989966 0.0046830296 -0.0062128433 -10.273103 0 44100 -10.273103 -10.273103 0.00064808002 0.0017027606 0.00075175362 -0.0005102742 -10.273103 0 44200 -10.273103 -10.273103 0.00080112689 0.0012946923 -0.0012813048 0.0023899931 -10.273103 0 44300 -10.273103 -10.273103 0.00033543921 0.0004526163 0.00024748061 0.00030622072 -10.273103 0 44343 -10.273103 -10.273103 1.3586886e-05 1.4106526e-05 1.5724056e-05 1.0930076e-05 -10.273103 0 Loop time of 48.3147 on 1 procs for 712 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2730706614 -10.2731031925 -10.2731031925 Force two-norm initial, final = 0.0439148 1.95509e-07 Force max component initial, final = 0.0297024 4.48376e-08 Final line search alpha, max atom move = 0.5 2.24188e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.442 | 47.442 | 47.442 | 0.0 | 98.19 Neigh | 0.05846 | 0.05846 | 0.05846 | 0.0 | 0.12 Comm | 0.30721 | 0.30721 | 0.30721 | 0.0 | 0.64 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.00 Other | | 0.5052 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139835 ave 139835 max 139835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139835 Ave neighs/atom = 1205.47 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 : 44343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44343 -10.270241 -10.270241 5.4201512 -9.4582892 11.386683 14.33206 -10.270241 0 44400 -10.270351 -10.270351 -0.29379345 -0.094404895 -0.32587708 -0.46109837 -10.270351 0 44500 -10.270354 -10.270354 0.030392147 0.031160638 0.053096893 0.0069189098 -10.270354 0 44600 -10.270354 -10.270354 -0.04952705 -0.033022701 0.017558852 -0.1331173 -10.270354 0 44700 -10.270354 -10.270354 -0.0015979916 0.010766963 -0.017827992 0.0022670543 -10.270354 0 44800 -10.270354 -10.270354 6.1897497e-05 -0.00059321204 0.0009240926 -0.00014518807 -10.270354 0 44900 -10.270354 -10.270354 -6.779015e-05 -0.00043493638 -0.00082916637 0.0010607323 -10.270354 0 45000 -10.270354 -10.270354 9.7740166e-05 0.00055897799 -0.00012744865 -0.00013830885 -10.270354 0 45100 -10.270354 -10.270354 0.00040771485 -0.0010398337 0.00068864363 0.0015743346 -10.270354 0 45200 -10.270354 -10.270354 0.0010166178 0.00072476376 0.0007383196 0.0015867701 -10.270354 0 45300 -10.270354 -10.270354 0.00017703749 0.00018820205 -0.00033495584 0.00067786627 -10.270354 0 45398 -10.270354 -10.270354 -1.8245146e-05 -3.8739862e-05 1.8150896e-06 -1.7810667e-05 -10.270354 0 Loop time of 71.8614 on 1 procs for 1055 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2702411967 -10.270353856 -10.270353856 Force two-norm initial, final = 0.0545085 1.47696e-07 Force max component initial, final = 0.0374232 1.01198e-07 Final line search alpha, max atom move = 0.5 5.05988e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.333 | 70.333 | 70.333 | 0.0 | 97.87 Neigh | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.16 Comm | 0.40189 | 0.40189 | 0.40189 | 0.0 | 0.56 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.00 Other | | 1.007 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140071 ave 140071 max 140071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140071 Ave neighs/atom = 1207.51 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 : 45398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45398 -10.266767 -10.266767 6.8185625 -7.988392 10.426326 18.017754 -10.266767 0 45400 -10.266781 -10.266781 -0.40337535 1.3921583 0.094277811 -2.6965622 -10.266781 0 45500 -10.26693 -10.26693 -0.33744225 0.067227205 0.47910264 -1.5586566 -10.26693 0 45600 -10.266934 -10.266934 0.15281387 0.052411072 0.15577177 0.25025875 -10.266934 0 45700 -10.266934 -10.266934 -0.21528475 -0.23955769 -0.040674687 -0.36562188 -10.266934 0 45800 -10.266935 -10.266935 0.0022198181 0.0038715895 0.0014985083 0.0012893565 -10.266935 0 45900 -10.266935 -10.266935 0.00018781042 -0.00043251556 7.8738376e-05 0.00091720846 -10.266935 0 46000 -10.266935 -10.266935 0.00029516104 0.00061863445 -0.000290116 0.00055696466 -10.266935 0 46100 -10.266935 -10.266935 6.6184084e-07 2.5592368e-07 -5.2539317e-07 2.254992e-06 -10.266935 0 46104 -10.266935 -10.266935 -5.2058384e-09 1.2139648e-06 -1.0271534e-06 -2.0242888e-07 -10.266935 0 Loop time of 45.2441 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2667671691 -10.26693486 -10.26693486 Force two-norm initial, final = 0.0592443 2.00338e-08 Force max component initial, final = 0.047055 5.31958e-09 Final line search alpha, max atom move = 0.5 2.65979e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.344 | 44.344 | 44.344 | 0.0 | 98.01 Neigh | 0.034052 | 0.034052 | 0.034052 | 0.0 | 0.08 Comm | 0.31456 | 0.31456 | 0.31456 | 0.0 | 0.70 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 0.00 Other | | 0.5499 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139823 ave 139823 max 139823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139823 Ave neighs/atom = 1205.37 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46104 -10.263349 -10.263349 6.9091747 -6.3606807 8.8562089 18.231996 -10.263349 0 46200 -10.263515 -10.263515 0.26423911 0.049048901 0.15924658 0.58442185 -10.263515 0 46300 -10.263516 -10.263516 -0.055527384 0.031272277 -0.25252358 0.054669151 -10.263516 0 46400 -10.263516 -10.263516 -0.075960936 -0.034061088 -0.11187519 -0.081946527 -10.263516 0 46500 -10.263516 -10.263516 -0.055307818 -0.066681113 -0.064271483 -0.034970859 -10.263516 0 46600 -10.263516 -10.263516 0.0019330465 0.0080314562 -0.019214243 0.016981926 -10.263516 0 46700 -10.263516 -10.263516 0.010859276 0.012116509 0.012991784 0.0074695353 -10.263516 0 46800 -10.263516 -10.263516 -0.00022782741 -0.0011990517 0.0030240773 -0.0025085077 -10.263516 0 46900 -10.263516 -10.263516 -0.00079299141 -0.0019957882 0.00021204929 -0.00059523529 -10.263516 0 46927 -10.263516 -10.263516 9.2754541e-06 -2.3401802e-05 5.4344137e-05 -3.1159729e-06 -10.263516 0 Loop time of 47.3597 on 1 procs for 823 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2633494674 -10.2635164653 -10.2635164653 Force two-norm initial, final = 0.0565579 2.5877e-07 Force max component initial, final = 0.0476247 1.41974e-07 Final line search alpha, max atom move = 1 1.41974e-07 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.315 | 46.315 | 46.315 | 0.0 | 97.79 Neigh | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.09 Comm | 0.23154 | 0.23154 | 0.23154 | 0.0 | 0.49 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.00 Other | | 0.7685 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139798 ave 139798 max 139798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139798 Ave neighs/atom = 1205.16 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 : 46927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46927 -10.260406 -10.260406 6.0409997 -4.8089698 6.9873162 15.944653 -10.260406 0 47000 -10.260531 -10.260531 0.18141615 -0.044880132 0.30197274 0.28715586 -10.260531 0 47100 -10.260533 -10.260533 -0.0024758527 0.0083619836 -0.02307902 0.0072894785 -10.260533 0 47200 -10.260533 -10.260533 -0.0035291508 -0.02993942 0.00069384172 0.018658126 -10.260533 0 47288 -10.260533 -10.260533 5.977374e-05 5.9981692e-05 7.2858914e-05 4.6480613e-05 -10.260533 0 Loop time of 20.7604 on 1 procs for 361 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2604060287 -10.2605333914 -10.2605333914 Force two-norm initial, final = 0.0481382 7.18998e-07 Force max component initial, final = 0.041659 1.90388e-07 Final line search alpha, max atom move = 0.5 9.51939e-08 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.335 | 20.335 | 20.335 | 0.0 | 97.95 Neigh | 0.036016 | 0.036016 | 0.036016 | 0.0 | 0.17 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.00 Other | | 0.2438 | | | 1.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139737 ave 139737 max 139737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139737 Ave neighs/atom = 1204.63 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47288 -10.258163 -10.258163 4.6421664 -3.389315 5.038282 12.277532 -10.258163 0 47300 -10.258224 -10.258224 -0.91044593 -0.82589169 -1.3562379 -0.54920822 -10.258224 0 47400 -10.258239 -10.258239 0.31523629 0.38837423 0.20885999 0.34847466 -10.258239 0 47500 -10.258239 -10.258239 0.036381467 0.10596234 0.015845235 -0.012663176 -10.258239 0 47600 -10.258239 -10.258239 -0.013006268 0.027033329 -0.003401674 -0.062650461 -10.258239 0 47700 -10.258239 -10.258239 5.6984376e-05 -0.016806279 0.0022878176 0.014689414 -10.258239 0 47800 -10.258239 -10.258239 3.8877798e-06 0.00023989204 -0.00011051873 -0.00011770997 -10.258239 0 47900 -10.258239 -10.258239 -2.3260268e-07 -8.6577986e-06 6.8608955e-06 1.0990951e-06 -10.258239 0 47994 -10.258239 -10.258239 7.9448189e-10 3.1486763e-09 -3.0554847e-09 2.290254e-09 -10.258239 0 Loop time of 39.8206 on 1 procs for 706 steps with 116 atoms 34.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2581633885 -10.2582392118 -10.2582392118 Force two-norm initial, final = 0.0365307 1.04182e-10 Force max component initial, final = 0.0320842 2.03917e-11 Final line search alpha, max atom move = 0.5 1.01958e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.058 | 39.058 | 39.058 | 0.0 | 98.08 Neigh | 0.033369 | 0.033369 | 0.033369 | 0.0 | 0.08 Comm | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.53 Output | 0.019961 | 0.019961 | 0.019961 | 0.0 | 0.05 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.00 Other | | 0.4963 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139720 ave 139720 max 139720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139720 Ave neighs/atom = 1204.48 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47994 -10.256738 -10.256738 2.9723256 -2.013445 3.0994825 7.8309393 -10.256738 0 48000 -10.25676 -10.25676 -0.068707341 -1.2229709 2.9653602 -1.9485114 -10.25676 0 48100 -10.256769 -10.256769 0.02660948 0.17378083 0.070566422 -0.16451881 -10.256769 0 48200 -10.25677 -10.25677 0.026540874 -0.079302714 -0.066107796 0.22503313 -10.25677 0 48300 -10.25677 -10.25677 -0.021438716 -0.019206141 0.015926519 -0.061036525 -10.25677 0 48400 -10.25677 -10.25677 -0.0080074214 -0.030459845 -0.008917465 0.015355045 -10.25677 0 48500 -10.25677 -10.25677 0.0031383118 0.005148533 0.010065131 -0.0057987284 -10.25677 0 48600 -10.25677 -10.25677 -5.6318292e-06 -7.8596397e-06 -6.7650543e-06 -2.2707935e-06 -10.25677 0 48700 -10.25677 -10.25677 -6.8165305e-08 -6.312897e-08 5.7142043e-09 -1.4708115e-07 -10.25677 0 48705 -10.25677 -10.25677 -5.3375605e-09 -3.7855708e-07 2.3586433e-07 1.2668007e-07 -10.25677 0 Loop time of 41.2405 on 1 procs for 711 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2567382819 -10.2567699489 -10.2567699489 Force two-norm initial, final = 0.0231119 2.83676e-09 Force max component initial, final = 0.0204673 9.89548e-10 Final line search alpha, max atom move = 0.5 4.94774e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.341 | 40.341 | 40.341 | 0.0 | 97.82 Neigh | 0.012431 | 0.012431 | 0.012431 | 0.0 | 0.03 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.46 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.00 Other | | 0.6941 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139595 ave 139595 max 139595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139595 Ave neighs/atom = 1203.41 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48705 -10.256184 -10.256184 1.1657499 -0.77682344 1.2024536 3.0716196 -10.256184 0 48800 -10.25619 -10.25619 -0.079522577 0.12452942 -0.18621827 -0.17687888 -10.25619 0 48900 -10.25619 -10.25619 0.022261121 0.081601598 0.023546963 -0.038365198 -10.25619 0 49000 -10.25619 -10.25619 0.055145493 0.066485801 0.030355692 0.068594986 -10.25619 0 49100 -10.25619 -10.25619 0.0014174367 0.0020537866 0.00089717294 0.0013013507 -10.25619 0 49200 -10.25619 -10.25619 -0.00046578308 0.0010180615 -0.0011888364 -0.0012265744 -10.25619 0 49300 -10.25619 -10.25619 2.6050079e-05 0.00011274217 -0.00022664462 0.00019205268 -10.25619 0 49400 -10.25619 -10.25619 1.9919465e-06 6.9774529e-06 1.2811473e-06 -2.2827608e-06 -10.25619 0 49420 -10.25619 -10.25619 6.6650063e-08 -1.0691094e-07 -1.5167991e-07 4.5854103e-07 -10.25619 0 Loop time of 43.8628 on 1 procs for 715 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2561842521 -10.2561899807 -10.2561899807 Force two-norm initial, final = 0.00907641 8.3895e-09 Force max component initial, final = 0.00802896 1.93453e-09 Final line search alpha, max atom move = 0.5 9.67267e-10 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.942 | 42.942 | 42.942 | 0.0 | 97.90 Neigh | 0.007678 | 0.007678 | 0.007678 | 0.0 | 0.02 Comm | 0.30679 | 0.30679 | 0.30679 | 0.0 | 0.70 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.00 Other | | 0.6038 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49420 -10.256518 -10.256518 -0.63309717 0.44914172 -0.63460007 -1.7138332 -10.256518 0 49500 -10.256521 -10.256521 0.064584941 0.077679232 -0.067468585 0.18354418 -10.256521 0 49600 -10.256521 -10.256521 0.0011601251 0.00046673258 0.003707415 -0.00069377236 -10.256521 0 49700 -10.256521 -10.256521 0.0001647679 0.00042582117 0.00011839617 -4.9913655e-05 -10.256521 0 49775 -10.256521 -10.256521 -8.4632496e-08 -6.1845308e-08 -1.5121012e-07 -4.0842061e-08 -10.256521 0 Loop time of 22.4248 on 1 procs for 355 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2565184646 -10.2565209055 -10.2565209055 Force two-norm initial, final = 0.00508127 2.47689e-08 Force max component initial, final = 0.00448 4.94078e-09 Final line search alpha, max atom move = 0.5 2.47039e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093837 | 0.093837 | 0.093837 | 0.0 | 0.42 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.00 Other | | 0.3636 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139636 ave 139636 max 139636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139636 Ave neighs/atom = 1203.76 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49775 -10.257729 -10.257729 -2.3541646 1.6532957 -2.4193424 -6.296447 -10.257729 0 49800 -10.257749 -10.257749 -0.10660158 0.30459348 -0.29872663 -0.32567158 -10.257749 0 49900 -10.257751 -10.257751 0.038429432 0.0086282114 0.017043332 0.089616753 -10.257751 0 50000 -10.257751 -10.257751 0.037010247 0.046219569 0.043827807 0.020983365 -10.257751 0 50100 -10.257751 -10.257751 4.2015035e-05 0.00063602507 0.00048085572 -0.00099083568 -10.257751 0 50128 -10.257751 -10.257751 9.0494823e-05 0.00012532068 0.00011551943 3.0644359e-05 -10.257751 0 Loop time of 22.7482 on 1 procs for 353 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2577291067 -10.257750889 -10.257750889 Force two-norm initial, final = 0.0185432 8.31889e-07 Force max component initial, final = 0.0164587 3.27548e-07 Final line search alpha, max atom move = 0.5 1.63774e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.173 | 22.173 | 22.173 | 0.0 | 97.47 Neigh | 0.0082102 | 0.0082102 | 0.0082102 | 0.0 | 0.04 Comm | 0.20133 | 0.20133 | 0.20133 | 0.0 | 0.89 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.3637 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139627 ave 139627 max 139627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139627 Ave neighs/atom = 1203.68 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50128 -10.25977 -10.25977 -3.9186871 2.9179994 -4.1861767 -10.487884 -10.25977 0 50200 -10.259829 -10.259829 0.35174946 1.0184938 -0.057403981 0.094158605 -10.259829 0 50300 -10.259829 -10.259829 0.084581387 0.10531167 0.042793853 0.10563863 -10.259829 0 50400 -10.259829 -10.259829 0.023058983 -0.0021652446 0.027324963 0.04401723 -10.259829 0 50500 -10.259829 -10.259829 -0.015665272 -0.006166588 -0.022400727 -0.018428502 -10.259829 0 50600 -10.259829 -10.259829 -0.0047220243 5.9800012e-05 -0.01379122 -0.000434653 -10.259829 0 50700 -10.259829 -10.259829 0.001034122 -0.0004154046 0.0018378528 0.0016799177 -10.259829 0 50701 -10.259829 -10.259829 -0.0011616477 -0.0025151804 -0.0010165365 4.6773708e-05 -10.259829 0 Loop time of 34.9271 on 1 procs for 573 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2597696252 -10.2598294139 -10.2598294139 Force two-norm initial, final = 0.0311142 7.43842e-06 Force max component initial, final = 0.0274126 6.57278e-06 Final line search alpha, max atom move = 1 6.57278e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.101 | 34.101 | 34.101 | 0.0 | 97.64 Neigh | 0.054382 | 0.054382 | 0.054382 | 0.0 | 0.16 Comm | 0.21814 | 0.21814 | 0.21814 | 0.0 | 0.62 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.01 Other | | 0.5511 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139597 ave 139597 max 139597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139597 Ave neighs/atom = 1203.42 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50701 -10.262537 -10.262537 -5.2872443 4.0812871 -5.9098882 -14.033132 -10.262537 0 50800 -10.262644 -10.262644 0.02318197 -0.10051258 0.093849632 0.076208862 -10.262644 0 50900 -10.262645 -10.262645 0.009790778 -0.054175328 0.015615851 0.067931812 -10.262645 0 51000 -10.262645 -10.262645 0.035922056 0.050509626 -0.021658548 0.078915088 -10.262645 0 51100 -10.262645 -10.262645 0.0011526099 0.00045582922 -0.00076572372 0.0037677241 -10.262645 0 51200 -10.262645 -10.262645 -0.00014635952 0.000580622 -2.8345845e-05 -0.00099135471 -10.262645 0 51300 -10.262645 -10.262645 -3.6310614e-05 -0.00013866529 -0.00035578934 0.00038552279 -10.262645 0 51400 -10.262645 -10.262645 2.4444425e-05 7.9826241e-05 3.3124708e-05 -3.9617673e-05 -10.262645 0 51412 -10.262645 -10.262645 3.4596257e-08 -1.2454129e-05 5.4260204e-06 7.1318974e-06 -10.262645 0 Loop time of 42.2565 on 1 procs for 711 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2625371775 -10.2626449988 -10.2626449988 Force two-norm initial, final = 0.042027 5.40271e-08 Force max component initial, final = 0.0366739 3.25386e-08 Final line search alpha, max atom move = 0.5 1.62693e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.196 | 41.196 | 41.196 | 0.0 | 97.49 Neigh | 0.066833 | 0.066833 | 0.066833 | 0.0 | 0.16 Comm | 0.29133 | 0.29133 | 0.29133 | 0.0 | 0.69 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.01 Other | | 0.6997 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139592 ave 139592 max 139592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139592 Ave neighs/atom = 1203.38 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 : 51412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51412 -10.265833 -10.265833 -6.1892379 5.4170894 -7.559702 -16.425101 -10.265833 0 51500 -10.265983 -10.265983 -0.21635967 -0.67007705 0.1610905 -0.14009247 -10.265983 0 51600 -10.265983 -10.265983 0.021149934 0.040111247 0.0084170592 0.014921496 -10.265983 0 51700 -10.265983 -10.265983 -0.0055570013 -0.010815378 -0.0031726107 -0.0026830148 -10.265983 0 51800 -10.265983 -10.265983 0.00037994367 0.00033705212 0.00052790624 0.00027487265 -10.265983 0 51839 -10.265983 -10.265983 0.00018658779 0.00030689183 -0.00021360647 0.000466478 -10.265983 0 Loop time of 26.2827 on 1 procs for 427 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2658334637 -10.2659833078 -10.2659833078 Force two-norm initial, final = 0.0502724 1.61844e-06 Force max component initial, final = 0.042917 1.21891e-06 Final line search alpha, max atom move = 1 1.21891e-06 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.342 | 25.342 | 25.342 | 0.0 | 96.42 Neigh | 0.19896 | 0.19896 | 0.19896 | 0.0 | 0.76 Comm | 0.29688 | 0.29688 | 0.29688 | 0.0 | 1.13 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.01 Other | | 0.4434 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139665 ave 139665 max 139665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139665 Ave neighs/atom = 1204.01 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 : 51839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51839 -10.269304 -10.269304 -6.3473157 6.8911982 -9.0767319 -16.856414 -10.269304 0 51900 -10.269463 -10.269463 -1.0118249 -0.56221131 -1.5027214 -0.97054214 -10.269463 0 52000 -10.269467 -10.269467 0.096603737 0.13364875 0.064834302 0.091328164 -10.269467 0 52100 -10.269467 -10.269467 -0.0099659875 -0.019729094 -0.059597346 0.049428478 -10.269467 0 52200 -10.269467 -10.269467 -0.0037212527 -0.0028734407 -0.00492679 -0.0033635275 -10.269467 0 52300 -10.269467 -10.269467 -0.0007338904 -0.00092435384 -0.00064908624 -0.00062823112 -10.269467 0 52400 -10.269467 -10.269467 -0.00010255372 -0.00015218073 -3.9837586e-05 -0.00011564286 -10.269467 0 52500 -10.269467 -10.269467 -2.8248925e-06 -1.4451556e-06 -3.8901386e-06 -3.1393833e-06 -10.269467 0 52563 -10.269467 -10.269467 3.1544185e-07 3.6610145e-07 9.7894781e-08 4.8232933e-07 -10.269467 0 Loop time of 44.9663 on 1 procs for 724 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2693044818 -10.2694671743 -10.2694671743 Force two-norm initial, final = 0.0541086 1.61146e-09 Force max component initial, final = 0.0440344 1.26007e-09 Final line search alpha, max atom move = 1 1.26007e-09 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.39 | 43.39 | 43.39 | 0.0 | 96.49 Neigh | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.35 Comm | 0.5987 | 0.5987 | 0.5987 | 0.0 | 1.33 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0064838 | 0.0064838 | 0.0064838 | 0.0 | 0.01 Other | | 0.813 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139617 ave 139617 max 139617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139617 Ave neighs/atom = 1203.59 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 : 52563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52563 -10.272367 -10.272367 -5.5295103 8.3475845 -10.273421 -14.662694 -10.272367 0 52600 -10.27248 -10.27248 -0.49154226 1.0272441 -2.1318329 -0.37003799 -10.27248 0 52700 -10.272492 -10.272492 0.12933387 -0.10730189 0.34207827 0.15322524 -10.272492 0 52800 -10.272494 -10.272494 0.0034026854 0.06535766 0.014128497 -0.0692781 -10.272494 0 52900 -10.272494 -10.272494 0.023752265 0.052702129 0.019716883 -0.0011622172 -10.272494 0 53000 -10.272494 -10.272494 0.047252313 0.027917923 0.071151271 0.042687743 -10.272494 0 53100 -10.272494 -10.272494 -0.026300527 -0.059412489 -0.0040244507 -0.015464641 -10.272494 0 53200 -10.272494 -10.272494 -0.012258834 -0.016111964 -0.007729218 -0.012935321 -10.272494 0 53300 -10.272494 -10.272494 -0.0057300434 -0.014297948 0.0022894809 -0.0051816632 -10.272494 0 53400 -10.272494 -10.272494 -0.0011522507 -0.0003262338 -0.0029049323 -0.00022558603 -10.272494 0 53500 -10.272494 -10.272494 -0.00050496731 -0.00058391822 0.0003434967 -0.0012744804 -10.272494 0 53600 -10.272494 -10.272494 -5.5039449e-05 -7.3692173e-05 -8.7258205e-05 -4.16797e-06 -10.272494 0 53626 -10.272494 -10.272494 1.4392003e-05 1.4326642e-05 1.3666961e-05 1.5182406e-05 -10.272494 0 Loop time of 64.9173 on 1 procs for 1063 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2723674845 -10.2724938264 -10.2724938264 Force two-norm initial, final = 0.0523466 1.46481e-07 Force max component initial, final = 0.0382953 3.96549e-08 Final line search alpha, max atom move = 0.5 1.98274e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.958 | 62.958 | 62.958 | 0.0 | 96.98 Neigh | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.06 Comm | 0.66502 | 0.66502 | 0.66502 | 0.0 | 1.02 Output | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.00 Modify | 0.013281 | 0.013281 | 0.013281 | 0.0 | 0.02 Other | | 1.241 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53626 -10.274185 -10.274185 -3.2158191 9.8423211 -10.938077 -8.5517017 -10.274185 0 53700 -10.274235 -10.274235 0.20787316 0.11476934 0.27354464 0.2353055 -10.274235 0 53800 -10.274236 -10.274236 0.0069988143 -0.045957099 0.056272814 0.010680728 -10.274236 0 53900 -10.274236 -10.274236 -0.0048833767 -0.0099358652 0.0064640869 -0.011178352 -10.274236 0 54000 -10.274236 -10.274236 0.00023851906 0.00075670346 0.00024095746 -0.00028210373 -10.274236 0 54044 -10.274236 -10.274236 -7.4155777e-05 -0.0015365635 -0.0016900241 0.0030041203 -10.274236 0 Loop time of 23.7719 on 1 procs for 418 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2741850406 -10.2742356888 -10.2742356888 Force two-norm initial, final = 0.0447619 1.00403e-05 Force max component initial, final = 0.0285622 7.84483e-06 Final line search alpha, max atom move = 1 7.84483e-06 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.947 | 22.947 | 22.947 | 0.0 | 96.53 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 0.18 Comm | 0.22731 | 0.22731 | 0.22731 | 0.0 | 0.96 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.037105 | 0.037105 | 0.037105 | 0.0 | 0.16 Other | | 0.5184 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139409 ave 139409 max 139409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139409 Ave neighs/atom = 1201.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54044 -10.273792 -10.273792 0.84718895 11.038835 -10.730688 2.2334204 -10.273792 0 54100 -10.273808 -10.273808 0.21021623 0.17289156 0.39542203 0.062335082 -10.273808 0 54200 -10.273808 -10.273808 0.028251077 0.13634935 0.021235739 -0.072831859 -10.273808 0 54300 -10.273809 -10.273809 0.10164313 0.10639107 0.07670671 0.12183162 -10.273809 0 54400 -10.273809 -10.273809 0.018005486 0.14156687 0.06353914 -0.15108955 -10.273809 0 54500 -10.273809 -10.273809 -0.0012469097 -0.0010484075 -0.00032834503 -0.0023639766 -10.273809 0 54600 -10.273809 -10.273809 -0.0021008529 -0.0016417181 -0.0031469057 -0.0015139348 -10.273809 0 54700 -10.273809 -10.273809 -0.0004544865 -0.00026563767 -0.00054648697 -0.00055133486 -10.273809 0 54750 -10.273809 -10.273809 -1.2190948e-07 -3.0587385e-06 1.6119552e-06 1.0810548e-06 -10.273809 0 Loop time of 41.4941 on 1 procs for 706 steps with 116 atoms 35.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2737916965 -10.2738092015 -10.2738092015 Force two-norm initial, final = 0.0407009 1.74721e-07 Force max component initial, final = 0.0288223 3.73438e-08 Final line search alpha, max atom move = 0.5 1.86719e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 96.43 Neigh | 0.0046158 | 0.0046158 | 0.0046158 | 0.0 | 0.01 Comm | 0.42789 | 0.42789 | 0.42789 | 0.0 | 1.03 Output | 0.038196 | 0.038196 | 0.038196 | 0.0 | 0.09 Modify | 0.047176 | 0.047176 | 0.047176 | 0.0 | 0.11 Other | | 0.9644 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139351 ave 139351 max 139351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139351 Ave neighs/atom = 1201.3 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 : 54750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54750 -10.270497 -10.270497 6.1762501 11.401836 -9.5778669 16.704781 -10.270497 0 54800 -10.270649 -10.270649 -0.20167737 -0.22108524 -0.21078093 -0.17316595 -10.270649 0 54900 -10.270654 -10.270654 -0.035177776 -0.13632771 0.029883602 0.00091078421 -10.270654 0 55000 -10.270655 -10.270655 -0.07630429 -0.061708712 -0.12240401 -0.044800152 -10.270655 0 55100 -10.270655 -10.270655 -0.063518685 -0.043188481 -0.026118822 -0.12124875 -10.270655 0 55200 -10.270655 -10.270655 -0.0017716989 0.0027995512 -0.0043518245 -0.0037628235 -10.270655 0 55300 -10.270655 -10.270655 -0.0043002936 -0.01265223 0.0015977834 -0.0018464343 -10.270655 0 55400 -10.270655 -10.270655 -6.9921796e-05 -9.6088266e-05 -3.2680591e-05 -8.099653e-05 -10.270655 0 55460 -10.270655 -10.270655 -4.0390511e-08 -2.4244504e-06 2.238e-06 6.5278847e-08 -10.270655 0 Loop time of 38.9005 on 1 procs for 710 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2704974368 -10.2706554317 -10.2706554317 Force two-norm initial, final = 0.0593701 1.13644e-07 Force max component initial, final = 0.0436172 2.37953e-08 Final line search alpha, max atom move = 0.5 1.18976e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.605 | 37.605 | 37.605 | 0.0 | 96.67 Neigh | 0.056854 | 0.056854 | 0.056854 | 0.0 | 0.15 Comm | 0.47618 | 0.47618 | 0.47618 | 0.0 | 1.22 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.05 Modify | 0.0032015 | 0.0032015 | 0.0032015 | 0.0 | 0.01 Other | | 0.7389 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 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 : 55460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55460 -10.264381 -10.264381 11.730254 10.597339 -7.6321253 32.225548 -10.264381 0 55500 -10.264863 -10.264863 -0.36965486 -3.2766554 -0.79512475 2.9628156 -10.264863 0 55600 -10.264889 -10.264889 -0.0052226747 -0.017199366 0.041524754 -0.039993411 -10.264889 0 55700 -10.264889 -10.264889 0.082372582 0.098694019 0.12453842 0.023885306 -10.264889 0 55800 -10.264889 -10.264889 0.013564696 0.00087028576 -0.0062488037 0.046072607 -10.264889 0 55900 -10.264889 -10.264889 -0.010695297 -0.0087311115 0.013064465 -0.036419246 -10.264889 0 56000 -10.264889 -10.264889 -0.0032952478 -0.0022200849 0.005376836 -0.013042494 -10.264889 0 56100 -10.264889 -10.264889 -4.9020845e-05 0.00016589637 0.00057932377 -0.00089228268 -10.264889 0 56166 -10.264889 -10.264889 -4.5820674e-06 -2.2155911e-06 -7.3224029e-06 -4.2082081e-06 -10.264889 0 Loop time of 41.8862 on 1 procs for 706 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.264380891 -10.2648888358 -10.2648888358 Force two-norm initial, final = 0.0929014 4.84667e-07 Force max component initial, final = 0.084159 1.23866e-07 Final line search alpha, max atom move = 0.5 6.1933e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.065 | 40.065 | 40.065 | 0.0 | 95.65 Neigh | 0.2144 | 0.2144 | 0.2144 | 0.0 | 0.51 Comm | 0.47977 | 0.47977 | 0.47977 | 0.0 | 1.15 Output | 0.010353 | 0.010353 | 0.010353 | 0.0 | 0.02 Modify | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.06 Other | | 1.093 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139317 ave 139317 max 139317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139317 Ave neighs/atom = 1201.01 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 : 56166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56166 -10.256335 -10.256335 16.037192 8.6113222 -5.4632628 44.963515 -10.256335 0 56200 -10.257173 -10.257173 4.5390779 0.89126167 7.7620269 4.9639451 -10.257173 0 56300 -10.257249 -10.257249 -0.049998795 -0.040820264 -0.102381 -0.0067951227 -10.257249 0 56400 -10.257251 -10.257251 0.069312998 -0.045667845 0.080536957 0.17306988 -10.257251 0 56500 -10.257252 -10.257252 0.088356618 0.14942263 0.052415097 0.06323213 -10.257252 0 56600 -10.257252 -10.257252 -0.028185549 0.01058086 -0.042544592 -0.052592914 -10.257252 0 56700 -10.257252 -10.257252 -0.01292626 0.0032842631 -0.02931967 -0.012743373 -10.257252 0 56800 -10.257252 -10.257252 -0.011108557 -0.010463476 -0.015074729 -0.0077874682 -10.257252 0 56900 -10.257252 -10.257252 0.0010250872 0.0016812828 0.0024622837 -0.0010683048 -10.257252 0 57000 -10.257252 -10.257252 0.0014268094 0.0012684545 0.0023715336 0.00064044029 -10.257252 0 57100 -10.257252 -10.257252 0.0029442007 0.0032056628 0.0029228971 0.0027040422 -10.257252 0 57200 -10.257252 -10.257252 0.00021420478 0.00023511644 8.7362932e-05 0.00032013498 -10.257252 0 57300 -10.257252 -10.257252 1.2053365e-05 8.7055678e-06 6.4850389e-06 2.096949e-05 -10.257252 0 57400 -10.257252 -10.257252 4.5051871e-06 3.814378e-06 4.3423374e-06 5.3588459e-06 -10.257252 0 57500 -10.257252 -10.257252 1.0567222e-07 1.7820294e-07 2.5199724e-07 -1.1318351e-07 -10.257252 0 57570 -10.257252 -10.257252 -1.883288e-09 -2.83983e-09 -2.4746406e-09 -3.3539343e-10 -10.257252 0 Loop time of 73.9907 on 1 procs for 1404 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.256335045 -10.2572516782 -10.2572516782 Force two-norm initial, final = 0.123421 1.13176e-11 Force max component initial, final = 0.117467 7.42301e-12 Final line search alpha, max atom move = 1 7.42301e-12 Iterations, force evaluations = 1404 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.512 | 71.512 | 71.512 | 0.0 | 96.65 Neigh | 0.26712 | 0.26712 | 0.26712 | 0.0 | 0.36 Comm | 0.88041 | 0.88041 | 0.88041 | 0.0 | 1.19 Output | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.00 Modify | 0.014753 | 0.014753 | 0.014753 | 0.0 | 0.02 Other | | 1.315 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139248 ave 139248 max 139248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139248 Ave neighs/atom = 1200.41 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 : 57570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57570 -10.247522 -10.247522 18.42524 6.0474386 -3.5479318 52.776212 -10.247522 0 57600 -10.248606 -10.248606 -3.7223527 -5.808473 -0.488116 -4.8704693 -10.248606 0 57700 -10.248715 -10.248715 -0.076728339 -0.33757382 0.24448775 -0.13709895 -10.248715 0 57800 -10.248715 -10.248715 -0.0080293756 -0.011949001 -0.0010769437 -0.011062182 -10.248715 0 57900 -10.248715 -10.248715 -0.0013815574 0.0034405809 -0.012515637 0.0049303842 -10.248715 0 58000 -10.248715 -10.248715 0.001973062 0.002519634 0.0022023452 0.0011972068 -10.248715 0 58100 -10.248715 -10.248715 -0.00041497642 -0.00054414284 -0.00050888475 -0.00019190168 -10.248715 0 58200 -10.248715 -10.248715 9.6592669e-05 0.00012907468 0.00013085655 2.9846772e-05 -10.248715 0 58281 -10.248715 -10.248715 5.100265e-09 -4.6151268e-07 1.4277286e-07 3.3404061e-07 -10.248715 0 Loop time of 35.7566 on 1 procs for 711 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2475219137 -10.2487151041 -10.2487151041 Force two-norm initial, final = 0.142573 3.44289e-09 Force max component initial, final = 0.137947 1.20714e-09 Final line search alpha, max atom move = 0.5 6.03568e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.167 | 34.167 | 34.167 | 0.0 | 95.56 Neigh | 0.20586 | 0.20586 | 0.20586 | 0.0 | 0.58 Comm | 0.52229 | 0.52229 | 0.52229 | 0.0 | 1.46 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0032086 | 0.0032086 | 0.0032086 | 0.0 | 0.01 Other | | 0.8572 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139170 ave 139170 max 139170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139170 Ave neighs/atom = 1199.74 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 : 58281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58281 -10.238838 -10.238838 18.877294 3.4486138 -2.1158665 55.299135 -10.238838 0 58300 -10.239922 -10.239922 0.34576395 3.630305 -2.9196734 0.32666029 -10.239922 0 58400 -10.240103 -10.240103 0.011932439 -0.60121929 0.77682756 -0.13981094 -10.240103 0 58500 -10.240104 -10.240104 0.0073006503 0.019671251 -0.056928298 0.059158998 -10.240104 0 58600 -10.240104 -10.240104 -0.031801836 -0.042036702 -0.063420445 0.01005164 -10.240104 0 58700 -10.240104 -10.240104 -0.0029780347 -0.016049794 0.0019191288 0.0051965606 -10.240104 0 58800 -10.240104 -10.240104 0.00081423346 0.00016443753 0.00082998874 0.0014482741 -10.240104 0 58900 -10.240104 -10.240104 2.5544422e-05 -0.0001024687 -0.00017946441 0.00035856638 -10.240104 0 58987 -10.240104 -10.240104 -1.3912595e-07 -2.4784606e-07 -5.7389246e-08 -1.1214255e-07 -10.240104 0 Loop time of 34.566 on 1 procs for 706 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.238838491 -10.2401044047 -10.2401044047 Force two-norm initial, final = 0.148495 5.2401e-08 Force max component initial, final = 0.144627 1.30092e-08 Final line search alpha, max atom move = 0.5 6.50458e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.358 | 33.358 | 33.358 | 0.0 | 96.51 Neigh | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.53 Comm | 0.42085 | 0.42085 | 0.42085 | 0.0 | 1.22 Output | 0.008625 | 0.008625 | 0.008625 | 0.0 | 0.02 Modify | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 0.02 Other | | 0.5877 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 Neighbor list builds = 39 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 : 58987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58987 -10.230785 -10.230785 18.046057 1.36458 -1.1801542 53.953744 -10.230785 0 59000 -10.231743 -10.231743 -0.15940365 4.0733997 -6.3114006 1.7597899 -10.231743 0 59100 -10.231959 -10.231959 -1.3029643 -2.0944734 -0.76596557 -1.0484538 -10.231959 0 59200 -10.231964 -10.231964 -0.10020546 -0.16793433 0.018201124 -0.15088316 -10.231964 0 59300 -10.231965 -10.231965 -0.035096206 -0.06490105 -0.030480649 -0.0099069189 -10.231965 0 59400 -10.231965 -10.231965 -0.011910638 -0.038018088 -0.0077875971 0.01007377 -10.231965 0 59500 -10.231965 -10.231965 0.0023058949 0.0011923087 0.0032133105 0.0025120655 -10.231965 0 59600 -10.231965 -10.231965 -0.00072683533 5.7678233e-05 -0.0012286724 -0.0010095118 -10.231965 0 59700 -10.231965 -10.231965 3.0092525e-07 2.6242198e-06 -2.8168375e-07 -1.4397603e-06 -10.231965 0 59800 -10.231965 -10.231965 1.5195606e-07 1.486309e-06 1.0361229e-06 -2.0665637e-06 -10.231965 0 59900 -10.231965 -10.231965 3.7366009e-06 4.0592155e-06 7.381926e-06 -2.3133893e-07 -10.231965 0 60000 -10.231965 -10.231965 3.7600986e-07 2.8991752e-07 3.0798393e-07 5.3012812e-07 -10.231965 0 60049 -10.231965 -10.231965 4.7110774e-10 -1.677104e-08 -1.2068839e-08 3.0253202e-08 -10.231965 0 Loop time of 49.9712 on 1 procs for 1062 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2307848213 -10.2319648769 -10.2319648769 Force two-norm initial, final = 0.144563 3.51572e-10 Force max component initial, final = 0.141197 8.48178e-11 Final line search alpha, max atom move = 0.5 4.24089e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.085 | 48.085 | 48.085 | 0.0 | 96.23 Neigh | 0.26286 | 0.26286 | 0.26286 | 0.0 | 0.53 Comm | 0.55876 | 0.55876 | 0.55876 | 0.0 | 1.12 Output | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.00 Modify | 0.0058126 | 0.0058126 | 0.0058126 | 0.0 | 0.01 Other | | 1.058 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139105 ave 139105 max 139105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139105 Ave neighs/atom = 1199.18 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 : 60049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60049 -10.223584 -10.223584 16.424845 -0.19975504 -0.60094079 50.075229 -10.223584 0 60100 -10.224556 -10.224556 -0.33693797 -0.30591828 -0.85864646 0.15375084 -10.224556 0 60200 -10.224591 -10.224591 0.071699584 0.080246821 0.12297538 0.011876554 -10.224591 0 60300 -10.224592 -10.224592 0.02659531 0.01562394 0.025185144 0.038976845 -10.224592 0 60400 -10.224592 -10.224592 0.00036817108 0.0016006643 -0.0012448337 0.00074868263 -10.224592 0 60500 -10.224592 -10.224592 -0.016077682 -0.010506438 -0.0053308507 -0.032395757 -10.224592 0 60600 -10.224592 -10.224592 -0.00040929507 -0.00041387596 -0.00028558296 -0.0005284263 -10.224592 0 60700 -10.224592 -10.224592 3.7101546e-05 6.3554864e-05 0.00013873836 -9.0988583e-05 -10.224592 0 60772 -10.224592 -10.224592 -1.152845e-05 -4.3307081e-05 3.0607224e-05 -2.1885491e-05 -10.224592 0 Loop time of 38.2347 on 1 procs for 723 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2235841733 -10.2245923014 -10.2245923014 Force two-norm initial, final = 0.134097 2.50013e-07 Force max component initial, final = 0.13113 1.13486e-07 Final line search alpha, max atom move = 0.5 5.67432e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.814 | 36.814 | 36.814 | 0.0 | 96.28 Neigh | 0.12914 | 0.12914 | 0.12914 | 0.0 | 0.34 Comm | 0.42421 | 0.42421 | 0.42421 | 0.0 | 1.11 Output | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Modify | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.01 Other | | 0.8632 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138965 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 1197.97 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 : 60772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60772 -10.217304 -10.217304 14.475985 -1.1859846 -0.24960056 44.863542 -10.217304 0 60800 -10.218029 -10.218029 0.21312177 -0.54578059 -0.221041 1.4061869 -10.218029 0 60900 -10.21811 -10.21811 -0.067003859 -0.25597427 0.059980445 -0.0050177499 -10.21811 0 61000 -10.218111 -10.218111 -0.10454622 -0.13888303 0.016345417 -0.19110105 -10.218111 0 61100 -10.218112 -10.218112 -0.082780928 0.059074313 -0.044635787 -0.26278131 -10.218112 0 61200 -10.218113 -10.218113 0.0076146979 -0.0033554791 0.034656094 -0.0084565209 -10.218113 0 61300 -10.218113 -10.218113 -0.0014017121 -0.010191565 0.00093076421 0.0050556644 -10.218113 0 61400 -10.218113 -10.218113 -0.0001559094 -0.0017223835 0.0057628784 -0.0045082231 -10.218113 0 61500 -10.218113 -10.218113 -1.7692682e-05 -7.3003202e-05 0.00034414509 -0.00032421993 -10.218113 0 61542 -10.218113 -10.218113 0.00039195804 0.00062267287 0.00021177267 0.00034142858 -10.218113 0 Loop time of 36.3359 on 1 procs for 770 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2173036837 -10.2181126181 -10.2181126181 Force two-norm initial, final = 0.120168 1.94491e-06 Force max component initial, final = 0.117553 1.63259e-06 Final line search alpha, max atom move = 1 1.63259e-06 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.083 | 35.083 | 35.083 | 0.0 | 96.55 Neigh | 0.21601 | 0.21601 | 0.21601 | 0.0 | 0.59 Comm | 0.45095 | 0.45095 | 0.45095 | 0.0 | 1.24 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0035515 | 0.0035515 | 0.0035515 | 0.0 | 0.01 Other | | 0.5817 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 61542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61542 -10.211937 -10.211937 12.431562 -1.7376238 -0.07331615 39.105627 -10.211937 0 61600 -10.212537 -10.212537 -4.9825507 -6.5834682 -5.8430943 -2.5210896 -10.212537 0 61700 -10.212554 -10.212554 -0.0077817493 0.057924171 -0.075540229 -0.0057291901 -10.212554 0 61800 -10.212554 -10.212554 -0.074953301 -0.14040936 0.035533502 -0.11998405 -10.212554 0 61900 -10.212554 -10.212554 -0.19776185 -0.34239728 0.067017684 -0.31790596 -10.212554 0 62000 -10.212554 -10.212554 0.0063984584 -0.0012332839 0.014710455 0.0057182044 -10.212554 0 62100 -10.212554 -10.212554 0.016514038 0.0061332034 0.028833879 0.014575032 -10.212554 0 62200 -10.212554 -10.212554 9.9455732e-05 -0.00015389616 0.00062658159 -0.00017431824 -10.212554 0 62263 -10.212554 -10.212554 7.5206571e-06 -3.2207966e-05 -5.0074917e-06 5.9777429e-05 -10.212554 0 Loop time of 42.6248 on 1 procs for 721 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2119373319 -10.2125542778 -10.2125542778 Force two-norm initial, final = 0.104801 9.91384e-07 Force max component initial, final = 0.102523 2.3927e-07 Final line search alpha, max atom move = 0.5 1.19635e-07 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.845 | 40.845 | 40.845 | 0.0 | 95.82 Neigh | 0.072061 | 0.072061 | 0.072061 | 0.0 | 0.17 Comm | 0.34084 | 0.34084 | 0.34084 | 0.0 | 0.80 Output | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.00 Modify | 0.0049496 | 0.0049496 | 0.0049496 | 0.0 | 0.01 Other | | 1.361 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138757 ave 138757 max 138757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138757 Ave neighs/atom = 1196.18 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 : 62263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62263 -10.20745 -10.20745 10.391974 -1.9433358 0.017612825 33.101644 -10.20745 0 62300 -10.207868 -10.207868 0.29812978 0.23396344 0.45281439 0.20761152 -10.207868 0 62400 -10.207889 -10.207889 -0.16971929 -0.12645006 0.46514278 -0.84785061 -10.207889 0 62500 -10.207892 -10.207892 0.43233387 0.12955231 0.43751621 0.72993309 -10.207892 0 62600 -10.207894 -10.207894 0.12293716 0.28388394 0.13877104 -0.053843484 -10.207894 0 62700 -10.207896 -10.207896 0.037844495 0.097097488 0.14054557 -0.12410957 -10.207896 0 62800 -10.207896 -10.207896 -0.011118201 -0.00044340754 0.0074926482 -0.040403842 -10.207896 0 62900 -10.207896 -10.207896 -0.0039618774 -0.0041695054 -0.0057036716 -0.0020124552 -10.207896 0 63000 -10.207896 -10.207896 0.0018896156 0.0019969929 0.0014625144 0.0022093395 -10.207896 0 63100 -10.207896 -10.207896 0.0016482223 0.0021888829 0.0013532693 0.0014025147 -10.207896 0 Loop time of 52.4268 on 1 procs for 837 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2074495827 -10.2078962337 -10.2078962337 Force two-norm initial, final = 0.0887778 8.33275e-06 Force max component initial, final = 0.0868255 5.74418e-06 Final line search alpha, max atom move = 1 5.74418e-06 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.883 | 50.883 | 50.883 | 0.0 | 97.05 Neigh | 0.12369 | 0.12369 | 0.12369 | 0.0 | 0.24 Comm | 0.47365 | 0.47365 | 0.47365 | 0.0 | 0.90 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.003195 | 0.003195 | 0.003195 | 0.0 | 0.01 Other | | 0.9429 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 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 : 63100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63100 -10.203789 -10.203789 8.4699952 -1.8721837 0.051166388 27.231003 -10.203789 0 63200 -10.204088 -10.204088 0.10615833 -0.095536984 0.98778727 -0.57377529 -10.204088 0 63300 -10.204092 -10.204092 -0.26025182 0.088904698 -0.62402402 -0.24563614 -10.204092 0 63400 -10.204093 -10.204093 -0.11936631 -0.07982696 -0.18165725 -0.096614713 -10.204093 0 63500 -10.204095 -10.204095 -0.15216564 -0.084259602 -0.065630333 -0.30660697 -10.204095 0 63600 -10.204095 -10.204095 -0.0017751687 -0.0015696234 -0.00082344299 -0.0029324397 -10.204095 0 63700 -10.204095 -10.204095 -0.00011459741 0.00040584352 0.00068213255 -0.0014317683 -10.204095 0 63800 -10.204095 -10.204095 0.00018641337 0.00022433038 0.00036464177 -2.9732043e-05 -10.204095 0 63806 -10.204095 -10.204095 -1.3897658e-07 -6.3292375e-07 2.8118077e-07 -6.5186765e-08 -10.204095 0 Loop time of 39.7703 on 1 procs for 706 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2037894343 -10.2040949742 -10.2040949742 Force two-norm initial, final = 0.0730774 7.26306e-08 Force max component initial, final = 0.0714576 1.48503e-08 Final line search alpha, max atom move = 0.5 7.42515e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.552 | 38.552 | 38.552 | 0.0 | 96.94 Neigh | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.11 Comm | 0.34329 | 0.34329 | 0.34329 | 0.0 | 0.86 Output | 0.008153 | 0.008153 | 0.008153 | 0.0 | 0.02 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.04 Other | | 0.804 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138737 ave 138737 max 138737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138737 Ave neighs/atom = 1196.01 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 : 63806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63806 -10.200911 -10.200911 6.6316571 -1.6645703 0.071783472 21.487758 -10.200911 0 63900 -10.201104 -10.201104 0.022682191 0.10599869 0.034920627 -0.07287274 -10.201104 0 64000 -10.201104 -10.201104 -0.010989234 -0.0012638192 -0.01156458 -0.020139302 -10.201104 0 64100 -10.201104 -10.201104 0.0010255809 -0.0027710935 -0.0022286026 0.0080764387 -10.201104 0 64200 -10.201104 -10.201104 0.00052737594 -0.00031885199 -0.00076232327 0.0026633031 -10.201104 0 64300 -10.201104 -10.201104 -3.6693138e-05 -5.3177505e-05 -2.8043822e-06 -5.4097526e-05 -10.201104 0 64400 -10.201104 -10.201104 7.5054408e-07 1.0648994e-06 9.4749283e-07 2.3924004e-07 -10.201104 0 64418 -10.201104 -10.201104 -6.8258186e-09 -1.2434052e-08 -2.4221968e-08 1.6178564e-08 -10.201104 0 Loop time of 33.1297 on 1 procs for 612 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2009107868 -10.2011040817 -10.2011040817 Force two-norm initial, final = 0.0577051 1.14589e-10 Force max component initial, final = 0.0564071 6.36012e-11 Final line search alpha, max atom move = 0.5 3.18006e-11 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.102 | 32.102 | 32.102 | 0.0 | 96.90 Neigh | 0.059403 | 0.059403 | 0.059403 | 0.0 | 0.18 Comm | 0.35453 | 0.35453 | 0.35453 | 0.0 | 1.07 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.01 Other | | 0.6117 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138757 ave 138757 max 138757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138757 Ave neighs/atom = 1196.18 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 : 64418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64418 -10.19877 -10.19877 4.8991143 -1.3393696 0.067299823 15.969413 -10.19877 0 64500 -10.198873 -10.198873 -0.29485948 -0.74804032 0.11989228 -0.25643041 -10.198873 0 64600 -10.198878 -10.198878 -0.37905277 -0.61016523 0.13635862 -0.6633517 -10.198878 0 64700 -10.198879 -10.198879 -0.027619428 -0.20622035 -0.12120977 0.24457184 -10.198879 0 64800 -10.198879 -10.198879 0.060189827 0.040901135 0.058814337 0.080854008 -10.198879 0 64900 -10.198879 -10.198879 -0.010426239 -0.03254758 -0.0098397839 0.011108648 -10.198879 0 65000 -10.198879 -10.198879 -0.0017438497 -5.281909e-05 -0.0005129957 -0.0046657343 -10.198879 0 65100 -10.198879 -10.198879 0.00040839349 0.00071362162 0.0005023049 9.2539495e-06 -10.198879 0 65127 -10.198879 -10.198879 -4.5200367e-07 -1.7302632e-05 -4.6611864e-06 2.0607807e-05 -10.198879 0 Loop time of 36.408 on 1 procs for 709 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1987701046 -10.1988788912 -10.1988788912 Force two-norm initial, final = 0.042912 4.47032e-07 Force max component initial, final = 0.0419332 8.96484e-08 Final line search alpha, max atom move = 0.5 4.48242e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.174 | 35.174 | 35.174 | 0.0 | 96.61 Neigh | 0.073857 | 0.073857 | 0.073857 | 0.0 | 0.20 Comm | 0.28777 | 0.28777 | 0.28777 | 0.0 | 0.79 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.024495 | 0.024495 | 0.024495 | 0.0 | 0.07 Other | | 0.8474 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138773 ave 138773 max 138773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138773 Ave neighs/atom = 1196.32 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 : 65127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65127 -10.197335 -10.197335 3.2707391 -0.92549551 0.051141306 10.686571 -10.197335 0 65200 -10.197384 -10.197384 -0.73249832 -0.48393617 -0.47837742 -1.2351814 -10.197384 0 65300 -10.197385 -10.197385 -0.024112996 -0.095621697 -0.11273465 0.13601736 -10.197385 0 65400 -10.197385 -10.197385 0.069538594 0.067093953 0.070179588 0.07134224 -10.197385 0 65500 -10.197385 -10.197385 -0.0050918216 0.0011875632 0.005083476 -0.021546504 -10.197385 0 65600 -10.197385 -10.197385 0.0078336583 0.021342054 0.01255962 -0.010400699 -10.197385 0 65700 -10.197385 -10.197385 0.009903986 0.012090166 0.013358405 0.0042633863 -10.197385 0 65800 -10.197385 -10.197385 0.0028717026 0.0017982752 0.0012762705 0.005540562 -10.197385 0 65900 -10.197385 -10.197385 0.00069210155 0.00054396501 0.00043923109 0.0010931085 -10.197385 0 66000 -10.197385 -10.197385 -0.00013944334 3.8231357e-05 -0.00015751345 -0.00029904792 -10.197385 0 66100 -10.197385 -10.197385 1.433209e-05 -1.125729e-05 3.3413318e-06 5.0912226e-05 -10.197385 0 66200 -10.197385 -10.197385 6.5718599e-07 7.1361479e-07 1.5533548e-07 1.1026077e-06 -10.197385 0 66300 -10.197385 -10.197385 -6.1244901e-07 -1.0316751e-06 6.0268319e-08 -8.6594023e-07 -10.197385 0 66400 -10.197385 -10.197385 1.4819876e-10 1.4061315e-10 -5.4052483e-10 8.4450795e-10 -10.197385 0 66433 -10.197385 -10.197385 -8.2490316e-10 -1.0375828e-09 -2.1115879e-10 -1.2259679e-09 -10.197385 0 Loop time of 65.9848 on 1 procs for 1306 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.19733475 -10.1973846775 -10.1973846775 Force two-norm initial, final = 0.028728 4.35211e-12 Force max component initial, final = 0.0280675 3.21993e-12 Final line search alpha, max atom move = 1 3.21993e-12 Iterations, force evaluations = 1306 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.594 | 64.594 | 64.594 | 0.0 | 97.89 Neigh | 0.018277 | 0.018277 | 0.018277 | 0.0 | 0.03 Comm | 0.523 | 0.523 | 0.523 | 0.0 | 0.79 Output | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.00 Modify | 0.012133 | 0.012133 | 0.012133 | 0.0 | 0.02 Other | | 0.8365 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138784 ave 138784 max 138784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138784 Ave neighs/atom = 1196.41 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66433 -10.196583 -10.196583 1.7052703 -0.49336242 0.026836182 5.5823372 -10.196583 0 66500 -10.196596 -10.196596 -0.042967524 -0.6156336 0.76387561 -0.27714459 -10.196596 0 66600 -10.196597 -10.196597 0.21882885 0.2461788 0.20135491 0.20895284 -10.196597 0 66700 -10.196597 -10.196597 -0.013066337 -0.06172926 0.023552348 -0.0010220996 -10.196597 0 66800 -10.196597 -10.196597 0.056633222 0.013828963 0.067394496 0.088676208 -10.196597 0 66900 -10.196597 -10.196597 0.029188757 0.013014434 0.040712519 0.033839319 -10.196597 0 67000 -10.196597 -10.196597 0.00010776746 0.00031376711 -5.6481652e-05 6.6016929e-05 -10.196597 0 67100 -10.196597 -10.196597 4.3152166e-07 -4.7176934e-05 5.7382047e-05 -8.9105475e-06 -10.196597 0 67139 -10.196597 -10.196597 -8.4977114e-10 -1.1618191e-08 -3.6305799e-08 4.5374677e-08 -10.196597 0 Loop time of 37.7834 on 1 procs for 706 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1965826845 -10.1965971647 -10.1965971647 Force two-norm initial, final = 0.0150227 1.19914e-09 Force max component initial, final = 0.0146638 2.40078e-10 Final line search alpha, max atom move = 0.5 1.20039e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.921 | 36.921 | 36.921 | 0.0 | 97.72 Neigh | 0.0091782 | 0.0091782 | 0.0091782 | 0.0 | 0.02 Comm | 0.3396 | 0.3396 | 0.3396 | 0.0 | 0.90 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0022514 | 0.0022514 | 0.0022514 | 0.0 | 0.01 Other | | 0.511 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 1196.72 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67139 -10.196502 -10.196502 0.20008105 -0.048451655 -0.016674154 0.66536896 -10.196502 0 67200 -10.196503 -10.196503 0.0086192714 0.011613787 0.027058955 -0.012814928 -10.196503 0 67300 -10.196503 -10.196503 -0.021634536 -0.031181893 -0.027834414 -0.0058872995 -10.196503 0 67400 -10.196503 -10.196503 0.014696892 0.014439216 0.0057775639 0.023873898 -10.196503 0 67500 -10.196503 -10.196503 8.7978974e-05 0.0013855943 0.0013909366 -0.002512594 -10.196503 0 67583 -10.196503 -10.196503 0.00010641527 0.00024917782 0.00045948184 -0.00038941386 -10.196503 0 Loop time of 23.1096 on 1 procs for 444 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1965019798 -10.1965030092 -10.1965030092 Force two-norm initial, final = 0.00192268 1.75583e-06 Force max component initial, final = 0.00174795 1.20709e-06 Final line search alpha, max atom move = 1 1.20709e-06 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.378 | 22.378 | 22.378 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2752 | 0.2752 | 0.2752 | 0.0 | 1.19 Output | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.10 Modify | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.01 Other | | 0.4304 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67583 -10.197092 -10.197092 -1.2420485 0.39800188 -0.024464437 -4.0996828 -10.197092 0 67600 -10.197099 -10.197099 -0.23772709 -0.48930292 -0.075563083 -0.14831528 -10.197099 0 67700 -10.197101 -10.197101 -0.10834111 -0.1957142 -0.065679868 -0.06362926 -10.197101 0 67800 -10.197101 -10.197101 -0.014982476 0.059139566 -0.07944632 -0.024640675 -10.197101 0 67900 -10.197101 -10.197101 -0.009685219 0.017841991 -0.067457543 0.020559895 -10.197101 0 68000 -10.197101 -10.197101 -0.0096710033 -0.01124521 -0.023044052 0.0052762523 -10.197101 0 68100 -10.197101 -10.197101 -0.0019111482 0.00012619514 -0.0017191872 -0.0041404524 -10.197101 0 68200 -10.197101 -10.197101 1.2899698e-06 3.9535068e-06 2.2354424e-06 -2.3190399e-06 -10.197101 0 68300 -10.197101 -10.197101 -2.3455255e-07 -2.2153848e-07 -2.282744e-07 -2.5384477e-07 -10.197101 0 68306 -10.197101 -10.197101 -1.7410545e-08 8.0907867e-09 -6.2342806e-08 2.0203842e-09 -10.197101 0 Loop time of 34.7395 on 1 procs for 723 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.197092442 -10.1971009484 -10.1971009484 Force two-norm initial, final = 0.0110516 4.53363e-10 Force max component initial, final = 0.0107701 1.63769e-10 Final line search alpha, max atom move = 0.5 8.18847e-11 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.611 | 33.611 | 33.611 | 0.0 | 96.75 Neigh | 0.043571 | 0.043571 | 0.043571 | 0.0 | 0.13 Comm | 0.32625 | 0.32625 | 0.32625 | 0.0 | 0.94 Output | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.01 Modify | 0.005801 | 0.005801 | 0.005801 | 0.0 | 0.02 Other | | 0.7502 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 1196.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68306 -10.198364 -10.198364 -2.7096605 0.76502006 -0.069760065 -8.8242414 -10.198364 0 68400 -10.198399 -10.198399 0.074184253 -0.15094708 0.48668066 -0.11318083 -10.198399 0 68500 -10.1984 -10.1984 0.14374081 -0.036774835 0.22819954 0.23979772 -10.1984 0 68600 -10.198401 -10.198401 -0.097499156 -0.1452332 -0.013679106 -0.13358516 -10.198401 0 68700 -10.198401 -10.198401 -0.03103636 -0.0072702679 -0.037735526 -0.048103286 -10.198401 0 68800 -10.198401 -10.198401 1.618305e-05 4.3299073e-05 0.00011216535 -0.00010691528 -10.198401 0 68900 -10.198401 -10.198401 1.0396809e-05 1.5708792e-05 2.5196067e-05 -9.7144326e-06 -10.198401 0 68979 -10.198401 -10.198401 -7.013248e-07 -5.5320146e-07 -9.6489526e-07 -5.8587767e-07 -10.198401 0 Loop time of 33.2356 on 1 procs for 673 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1983639489 -10.1984006446 -10.1984006446 Force two-norm initial, final = 0.0237228 3.79666e-09 Force max component initial, final = 0.0231804 2.53438e-09 Final line search alpha, max atom move = 1 2.53438e-09 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.193 | 32.193 | 32.193 | 0.0 | 96.86 Neigh | 0.055953 | 0.055953 | 0.055953 | 0.0 | 0.17 Comm | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.09 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.0029252 | 0.0029252 | 0.0029252 | 0.0 | 0.01 Other | | 0.6201 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 1196.94 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68979 -10.200338 -10.200338 -4.1249173 1.1356935 -0.090278212 -13.420167 -10.200338 0 69000 -10.200412 -10.200412 -0.939077 2.5683655 -1.8281254 -3.5574711 -10.200412 0 69100 -10.200422 -10.200422 -0.091053722 -0.14171208 0.28682205 -0.41827113 -10.200422 0 69200 -10.200423 -10.200423 -0.028019251 -0.15261248 -0.12230756 0.19086229 -10.200423 0 69300 -10.200423 -10.200423 -0.079203276 0.020438537 -0.07218054 -0.18586782 -10.200423 0 69400 -10.200423 -10.200423 0.040054706 0.087379588 0.0038695855 0.028914946 -10.200423 0 69500 -10.200423 -10.200423 0.0030669278 0.0016855282 -0.0013335264 0.0088487816 -10.200423 0 69600 -10.200423 -10.200423 -0.00020746072 1.9188679e-05 -0.00056209605 -7.9474791e-05 -10.200423 0 69695 -10.200423 -10.200423 6.6637368e-07 -4.625372e-06 -2.0946391e-06 8.7191321e-06 -10.200423 0 Loop time of 40.1258 on 1 procs for 716 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2003377111 -10.2004233082 -10.2004233082 Force two-norm initial, final = 0.0360644 2.61008e-07 Force max component initial, final = 0.0352488 6.21047e-08 Final line search alpha, max atom move = 0.5 3.10524e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.53 | 38.53 | 38.53 | 0.0 | 96.02 Neigh | 0.026987 | 0.026987 | 0.026987 | 0.0 | 0.07 Comm | 0.52003 | 0.52003 | 0.52003 | 0.0 | 1.30 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.0075169 | 0.0075169 | 0.0075169 | 0.0 | 0.02 Other | | 1.041 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 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 : 69695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69695 -10.203046 -10.203046 -5.5450509 1.4142583 -0.10432513 -17.945086 -10.203046 0 69700 -10.203146 -10.203146 -6.7248402 -4.5673222 -3.9202186 -11.68698 -10.203146 0 69800 -10.203201 -10.203201 -0.017655938 0.080853452 -0.1169921 -0.016829162 -10.203201 0 69900 -10.203201 -10.203201 0.0042332166 -0.024162532 -0.01823431 0.055096491 -10.203201 0 70000 -10.203202 -10.203202 -0.017731386 -0.01458937 -0.018884936 -0.019719852 -10.203202 0 70100 -10.203202 -10.203202 -0.0030175985 -0.0036826639 -0.0099191137 0.0045489819 -10.203202 0 70200 -10.203202 -10.203202 1.941969e-05 2.7876407e-05 0.00024562818 -0.00021524552 -10.203202 0 70300 -10.203202 -10.203202 3.4934451e-05 4.0777459e-05 -2.25079e-05 8.6533794e-05 -10.203202 0 70400 -10.203202 -10.203202 -1.0171457e-08 -2.0607275e-08 -1.120826e-08 1.3011652e-09 -10.203202 0 70416 -10.203202 -10.203202 2.1513399e-09 -1.3740318e-07 1.2929282e-07 1.4564379e-08 -10.203202 0 Loop time of 35.7145 on 1 procs for 721 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2030456337 -10.2032015257 -10.2032015257 Force two-norm initial, final = 0.0481997 1.75583e-09 Force max component initial, final = 0.0471242 4.32047e-10 Final line search alpha, max atom move = 0.5 2.16024e-10 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.311 | 34.311 | 34.311 | 0.0 | 96.07 Neigh | 0.015844 | 0.015844 | 0.015844 | 0.0 | 0.04 Comm | 0.46402 | 0.46402 | 0.46402 | 0.0 | 1.30 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 0.01 Other | | 0.9201 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138875 ave 138875 max 138875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138875 Ave neighs/atom = 1197.2 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70416 -10.206528 -10.206528 -7.0350436 1.5238156 -0.12176124 -22.507185 -10.206528 0 70500 -10.206776 -10.206776 -0.12485944 -0.26897031 -0.30737325 0.20176522 -10.206776 0 70600 -10.206776 -10.206776 0.055598621 0.010764658 0.074349008 0.081682197 -10.206776 0 70700 -10.206777 -10.206777 -0.018521208 0.050967738 -0.051565875 -0.054965486 -10.206777 0 70800 -10.206777 -10.206777 0.038037984 0.055351346 0.049533316 0.0092292886 -10.206777 0 70900 -10.206777 -10.206777 -0.016602519 -0.015041068 -0.018352355 -0.016414134 -10.206777 0 71000 -10.206777 -10.206777 -0.00078748505 -0.0053522297 -0.0042174771 0.0072072517 -10.206777 0 71100 -10.206777 -10.206777 0.005753222 0.0035249088 0.0019940597 0.011740698 -10.206777 0 71200 -10.206777 -10.206777 -0.00041630387 -0.00011789269 -0.00018025767 -0.00095076124 -10.206777 0 71225 -10.206777 -10.206777 5.390795e-05 -1.8588997e-05 -2.9240439e-05 0.00020955329 -10.206777 0 Loop time of 42.6805 on 1 procs for 809 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2065278 -10.2067766111 -10.2067766111 Force two-norm initial, final = 0.0603953 5.80048e-07 Force max component initial, final = 0.0590883 5.50139e-07 Final line search alpha, max atom move = 1 5.50139e-07 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.911 | 40.911 | 40.911 | 0.0 | 95.85 Neigh | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.29 Comm | 0.50929 | 0.50929 | 0.50929 | 0.0 | 1.19 Output | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.00 Modify | 0.0038605 | 0.0038605 | 0.0038605 | 0.0 | 0.01 Other | | 1.131 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 1198.09 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 : 71225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71225 -10.210832 -10.210832 -8.4738468 1.5681912 -0.078848297 -26.910883 -10.210832 0 71300 -10.211183 -10.211183 -0.085069584 -1.1080877 -0.19163535 1.0445143 -10.211183 0 71400 -10.211195 -10.211195 0.29967301 0.0042942935 0.42636681 0.46835793 -10.211195 0 71500 -10.211195 -10.211195 0.0065409103 -0.0030337821 -0.0067688816 0.029425394 -10.211195 0 71600 -10.211196 -10.211196 0.008270122 0.012972695 0.0037041188 0.0081335517 -10.211196 0 71700 -10.211196 -10.211196 -0.0023688111 -0.0036797957 -0.0066457516 0.003219114 -10.211196 0 71800 -10.211196 -10.211196 -0.00045620216 -0.00041696348 0.0011228354 -0.0020744785 -10.211196 0 71900 -10.211196 -10.211196 -0.00019268241 -0.00019245821 -0.00039823221 1.2643208e-05 -10.211196 0 71948 -10.211196 -10.211196 2.6075471e-07 1.0164346e-05 -7.4941888e-06 -1.8878928e-06 -10.211196 0 Loop time of 35.657 on 1 procs for 723 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2108315101 -10.2111955361 -10.2111955361 Force two-norm initial, final = 0.0721701 5.19901e-08 Force max component initial, final = 0.070625 2.66632e-08 Final line search alpha, max atom move = 0.5 1.33316e-08 Iterations, force evaluations = 723 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.282 | 34.282 | 34.282 | 0.0 | 96.14 Neigh | 0.095775 | 0.095775 | 0.095775 | 0.0 | 0.27 Comm | 0.49796 | 0.49796 | 0.49796 | 0.0 | 1.40 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.01 Other | | 0.778 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138788 ave 138788 max 138788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138788 Ave neighs/atom = 1196.45 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 : 71948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71948 -10.216002 -10.216002 -9.9680837 1.3825326 -0.025397086 -31.261386 -10.216002 0 72000 -10.216482 -10.216482 -1.9156905 -1.5830338 -5.0084556 0.84441775 -10.216482 0 72100 -10.216502 -10.216502 0.10600862 0.19758257 0.018166211 0.10227706 -10.216502 0 72200 -10.216502 -10.216502 0.090522052 0.40737285 -0.16533333 0.029526634 -10.216502 0 72300 -10.216503 -10.216503 0.043852733 0.053619906 -0.034044685 0.11198298 -10.216503 0 72400 -10.216503 -10.216503 0.0081728924 -0.00097477679 0.0083550634 0.017138391 -10.216503 0 72500 -10.216503 -10.216503 0.0033743211 -0.0020504574 0.012156269 1.71521e-05 -10.216503 0 72600 -10.216503 -10.216503 0.00035438475 0.0004824851 0.00021376684 0.00036690231 -10.216503 0 72700 -10.216503 -10.216503 4.4224595e-05 -1.2679454e-05 7.1996139e-05 7.33571e-05 -10.216503 0 72800 -10.216503 -10.216503 1.282951e-07 2.7853572e-07 1.0330673e-07 3.0428318e-09 -10.216503 0 72836 -10.216503 -10.216503 -2.335064e-09 7.1867277e-09 -1.989826e-08 5.7063403e-09 -10.216503 0 Loop time of 43.2148 on 1 procs for 888 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2160019423 -10.2165032411 -10.2165032411 Force two-norm initial, final = 0.0837725 1.36146e-10 Force max component initial, final = 0.0820086 5.21772e-11 Final line search alpha, max atom move = 1 5.21772e-11 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.641 | 41.641 | 41.641 | 0.0 | 96.36 Neigh | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.37 Comm | 0.50337 | 0.50337 | 0.50337 | 0.0 | 1.16 Output | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.00 Modify | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 0.01 Other | | 0.908 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 1196.93 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 : 72836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72836 -10.222074 -10.222074 -11.3872 1.0442313 0.097556965 -35.303387 -10.222074 0 72900 -10.222715 -10.222715 -0.15585667 0.1107712 0.25241062 -0.83075183 -10.222715 0 73000 -10.222728 -10.222728 -0.30601651 -0.26904415 -0.60579064 -0.043214749 -10.222728 0 73100 -10.222729 -10.222729 0.014748412 0.15368453 -0.03248438 -0.07695491 -10.222729 0 73200 -10.222729 -10.222729 -0.0013667058 0.019237443 0.011023049 -0.03436061 -10.222729 0 73300 -10.222729 -10.222729 -0.0014039598 0.0035555116 -0.0026097166 -0.0051576745 -10.222729 0 73400 -10.222729 -10.222729 0.0138663 0.026283833 0.012799574 0.0025154946 -10.222729 0 73500 -10.222729 -10.222729 -2.0618527e-05 -0.0016907617 -0.0039370297 0.0055659358 -10.222729 0 73600 -10.222729 -10.222729 -0.0044308417 -0.0014439163 -0.0030770455 -0.0087715632 -10.222729 0 73700 -10.222729 -10.222729 0.00010566107 0.00024827428 0.00046109279 -0.00039238386 -10.222729 0 73800 -10.222729 -10.222729 4.1815091e-06 4.5202741e-06 3.8034517e-06 4.2208014e-06 -10.222729 0 73891 -10.222729 -10.222729 7.3771667e-08 1.4916402e-08 1.3380066e-08 1.9301853e-07 -10.222729 0 Loop time of 48.8863 on 1 procs for 1055 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2220735166 -10.2227292491 -10.2227292491 Force two-norm initial, final = 0.094558 1.3137e-09 Force max component initial, final = 0.0925676 5.06113e-10 Final line search alpha, max atom move = 0.5 2.53057e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.054 | 47.054 | 47.054 | 0.0 | 96.25 Neigh | 0.17712 | 0.17712 | 0.17712 | 0.0 | 0.36 Comm | 0.51639 | 0.51639 | 0.51639 | 0.0 | 1.06 Output | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.04 Modify | 0.027325 | 0.027325 | 0.027325 | 0.0 | 0.06 Other | | 1.089 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 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 : 73891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73891 -10.229045 -10.229045 -12.757857 0.36128035 0.30402263 -38.938874 -10.229045 0 73900 -10.229697 -10.229697 3.0059255 5.2682465 1.2944477 2.4550824 -10.229697 0 74000 -10.22986 -10.22986 0.13339325 0.23358346 0.0014614428 0.16513486 -10.22986 0 74100 -10.229862 -10.229862 0.00091637405 0.0013632971 0.00075463996 0.00063118506 -10.229862 0 74200 -10.229862 -10.229862 -0.0042457399 0.012645669 5.8278607e-06 -0.025388717 -10.229862 0 74300 -10.229862 -10.229862 -0.0007560259 0.00028380457 -0.01165066 0.0090987782 -10.229862 0 74400 -10.229862 -10.229862 -0.00075509962 -0.00052877083 -0.00071527738 -0.0010212506 -10.229862 0 74500 -10.229862 -10.229862 2.0430409e-05 1.9817296e-05 6.5208174e-05 -2.3734244e-05 -10.229862 0 74539 -10.229862 -10.229862 0.00020632498 0.00023523344 0.00014355518 0.00024018634 -10.229862 0 Loop time of 29.6428 on 1 procs for 648 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2290451117 -10.2298623687 -10.2298623687 Force two-norm initial, final = 0.10426 9.65517e-07 Force max component initial, final = 0.102045 6.29462e-07 Final line search alpha, max atom move = 1 6.29462e-07 Iterations, force evaluations = 648 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.443 | 28.443 | 28.443 | 0.0 | 95.95 Neigh | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.50 Comm | 0.40512 | 0.40512 | 0.40512 | 0.0 | 1.37 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0025542 | 0.0025542 | 0.0025542 | 0.0 | 0.01 Other | | 0.6439 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 1197.95 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 : 74539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74539 -10.236845 -10.236845 -13.930876 -0.69337365 0.67769616 -41.776949 -10.236845 0 74600 -10.237792 -10.237792 -0.24723622 -0.05082027 -0.51485705 -0.17603135 -10.237792 0 74700 -10.237804 -10.237804 0.15645148 -0.14469765 0.55672542 0.057326659 -10.237804 0 74800 -10.237807 -10.237807 0.060729154 -0.026521629 0.0070700433 0.20163905 -10.237807 0 74900 -10.237809 -10.237809 0.037782007 0.036569149 -0.33895159 0.41572846 -10.237809 0 75000 -10.237809 -10.237809 -0.0020622925 -0.00479491 -0.0025939161 0.0012019487 -10.237809 0 75100 -10.237809 -10.237809 -0.0038812872 0.00016846866 -0.0017702397 -0.01004209 -10.237809 0 75200 -10.237809 -10.237809 0.0026337492 0.0030270982 0.003603155 0.0012709943 -10.237809 0 75300 -10.237809 -10.237809 -0.00024503626 -0.00043437901 -0.0001792519 -0.00012147786 -10.237809 0 75400 -10.237809 -10.237809 -6.7467702e-05 -6.2590901e-05 -4.7025986e-05 -9.2786219e-05 -10.237809 0 75500 -10.237809 -10.237809 -0.00013254374 -0.0001424887 -0.00020710581 -4.8036715e-05 -10.237809 0 75600 -10.237809 -10.237809 1.3520106e-07 -7.3874556e-06 1.5195094e-05 -7.402035e-06 -10.237809 0 75601 -10.237809 -10.237809 1.3520106e-07 -7.3874556e-06 1.5195094e-05 -7.402035e-06 -10.237809 0 Loop time of 49.9202 on 1 procs for 1062 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2368450439 -10.2378091532 -10.2378091532 Force two-norm initial, final = 0.111885 1.73887e-07 Force max component initial, final = 0.109418 3.97748e-08 Final line search alpha, max atom move = 0.5 1.98874e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.581 | 47.581 | 47.581 | 0.0 | 95.31 Neigh | 0.28635 | 0.28635 | 0.28635 | 0.0 | 0.57 Comm | 0.63983 | 0.63983 | 0.63983 | 0.0 | 1.28 Output | 0.039191 | 0.039191 | 0.039191 | 0.0 | 0.08 Modify | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.07 Other | | 1.339 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 1198.09 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 : 75601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75601 -10.245273 -10.245273 -14.660444 -2.1536083 1.3534717 -43.181196 -10.245273 0 75700 -10.246324 -10.246324 -0.17107366 -0.23421678 -0.083500023 -0.19550418 -10.246324 0 75800 -10.246327 -10.246327 0.12955545 0.135236 0.096190751 0.1572396 -10.246327 0 75900 -10.246328 -10.246328 -0.38343795 -0.41785393 -0.16215054 -0.57030938 -10.246328 0 76000 -10.246329 -10.246329 -0.053964514 -0.04718478 -0.040912886 -0.073795877 -10.246329 0 76100 -10.246329 -10.246329 0.0019118202 0.012103567 -0.016871072 0.010502965 -10.246329 0 76200 -10.246329 -10.246329 0.0046643184 0.0021468425 0.0053961659 0.0064499468 -10.246329 0 76300 -10.246329 -10.246329 -0.00018050207 -4.1326439e-05 0.00048033012 -0.00098050987 -10.246329 0 76313 -10.246329 -10.246329 2.9571806e-06 3.992014e-06 6.9944513e-06 -2.1149236e-06 -10.246329 0 Loop time of 33.7412 on 1 procs for 712 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2452727768 -10.2463288392 -10.2463288392 Force two-norm initial, final = 0.115825 6.95768e-07 Force max component initial, final = 0.113025 1.48663e-07 Final line search alpha, max atom move = 0.5 7.43314e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.378 | 32.378 | 32.378 | 0.0 | 95.96 Neigh | 0.23537 | 0.23537 | 0.23537 | 0.0 | 0.70 Comm | 0.46275 | 0.46275 | 0.46275 | 0.0 | 1.37 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0031073 | 0.0031073 | 0.0031073 | 0.0 | 0.01 Other | | 0.6611 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139162 ave 139162 max 139162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139162 Ave neighs/atom = 1199.67 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 : 76313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76313 -10.25391 -10.25391 -14.712369 -4.0398126 2.3720573 -42.469351 -10.25391 0 76400 -10.254938 -10.254938 -0.13361008 -0.0013899146 -0.26731832 -0.13212201 -10.254938 0 76500 -10.254944 -10.254944 -0.11630197 -0.12597286 0.0088740286 -0.23180708 -10.254944 0 76600 -10.254947 -10.254947 -0.13135003 -0.27728883 0.070968768 -0.18773002 -10.254947 0 76700 -10.25495 -10.25495 0.11252541 0.17411927 0.047611814 0.11584514 -10.25495 0 76800 -10.25495 -10.25495 0.022866063 0.033136842 -0.025066941 0.060528288 -10.25495 0 76900 -10.25495 -10.25495 -0.011856862 -0.0078062126 0.039672784 -0.067437158 -10.25495 0 77000 -10.25495 -10.25495 0.071527221 0.01283078 0.11483936 0.086911521 -10.25495 0 77100 -10.254951 -10.254951 0.0017652003 -0.0016419289 0.0084930687 -0.0015555389 -10.254951 0 77200 -10.254951 -10.254951 0.002418536 0.0061148686 -0.004059509 0.0052002482 -10.254951 0 77300 -10.254951 -10.254951 -0.00042836185 -0.00065398875 -0.00029040593 -0.00034069086 -10.254951 0 77380 -10.254951 -10.254951 -1.4272278e-07 -1.2614053e-07 -2.5611893e-07 -4.5908867e-08 -10.254951 0 Loop time of 42.7676 on 1 procs for 1067 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2539100836 -10.2549505598 -10.2549505598 Force two-norm initial, final = 0.114399 9.83098e-09 Force max component initial, final = 0.111091 2.21187e-09 Final line search alpha, max atom move = 0.5 1.10594e-09 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.369 | 41.369 | 41.369 | 0.0 | 96.73 Neigh | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.12 Comm | 0.45507 | 0.45507 | 0.45507 | 0.0 | 1.06 Output | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.00 Modify | 0.010063 | 0.010063 | 0.010063 | 0.0 | 0.02 Other | | 0.8814 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139242 ave 139242 max 139242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139242 Ave neighs/atom = 1200.36 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 : 77380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77380 -10.262054 -10.262054 -13.590302 -6.1937858 3.8713941 -38.448514 -10.262054 0 77400 -10.262794 -10.262794 -3.2554012 -1.1910334 -3.9613688 -4.6138014 -10.262794 0 77500 -10.262916 -10.262916 -0.11709771 -0.31877984 -0.89589728 0.86338399 -10.262916 0 77600 -10.26292 -10.26292 0.025603439 0.042114308 0.033677475 0.0010185348 -10.26292 0 77700 -10.26292 -10.26292 0.0094917322 0.0033454229 0.0063488606 0.018780913 -10.26292 0 77800 -10.26292 -10.26292 0.010407307 0.013985067 0.0076006781 0.0096361776 -10.26292 0 77900 -10.26292 -10.26292 0.0038078494 0.0066579699 -0.00082816274 0.0055937411 -10.26292 0 77991 -10.26292 -10.26292 -0.00064989998 0.00027244231 -0.0012849229 -0.0009372193 -10.26292 0 Loop time of 23.9919 on 1 procs for 611 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 = -10.2620539644 -10.2629201424 -10.2629201424 Force two-norm initial, final = 0.104761 4.22751e-06 Force max component initial, final = 0.100512 3.35703e-06 Final line search alpha, max atom move = 1 3.35703e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.008 | 23.008 | 23.008 | 0.0 | 95.90 Neigh | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.77 Comm | 0.2559 | 0.2559 | 0.2559 | 0.0 | 1.07 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.01 Other | | 0.5411 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 77991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77991 -10.268729 -10.268729 -11.019853 -8.4080167 5.8923216 -30.543865 -10.268729 0 78000 -10.269094 -10.269094 -1.6772999 -0.44349457 -0.69480905 -3.893596 -10.269094 0 78100 -10.269275 -10.269275 -0.48764821 0.22968422 -0.68826742 -1.0043614 -10.269275 0 78200 -10.269277 -10.269277 -0.06718386 -0.34959312 -0.012687846 0.16072938 -10.269277 0 78300 -10.269279 -10.269279 0.10452067 -0.0077618778 0.18604559 0.13527829 -10.269279 0 78400 -10.269279 -10.269279 -0.00065574777 0.0046631717 0.0041037381 -0.010734153 -10.269279 0 78500 -10.269279 -10.269279 -0.0016296609 0.01105252 0.0078582923 -0.023799795 -10.269279 0 78600 -10.269279 -10.269279 2.7857738e-05 7.8672803e-05 6.6059864e-05 -6.1159454e-05 -10.269279 0 78700 -10.269279 -10.269279 2.1010261e-05 5.0964818e-05 4.544388e-05 -3.3377916e-05 -10.269279 0 78800 -10.269279 -10.269279 -6.7114741e-07 -4.7435398e-07 -2.0226338e-07 -1.3368249e-06 -10.269279 0 78900 -10.269279 -10.269279 -3.3623812e-09 -4.1876527e-08 -1.0040861e-07 1.3219799e-07 -10.269279 0 79000 -10.269279 -10.269279 8.4008508e-10 3.3839643e-09 2.1085776e-09 -2.9722867e-09 -10.269279 0 79001 -10.269279 -10.269279 6.3397239e-10 5.516777e-10 3.9485357e-10 9.5538591e-10 -10.269279 0 Loop time of 35.6061 on 1 procs for 1010 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 = -10.2687286863 -10.2692787232 -10.2692787232 Force two-norm initial, final = 0.0861422 3.25421e-12 Force max component initial, final = 0.0798054 2.49654e-12 Final line search alpha, max atom move = 1 2.49654e-12 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.335 | 34.335 | 34.335 | 0.0 | 96.43 Neigh | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.45 Comm | 0.35457 | 0.35457 | 0.35457 | 0.0 | 1.00 Output | 0.023161 | 0.023161 | 0.023161 | 0.0 | 0.07 Modify | 0.029895 | 0.029895 | 0.029895 | 0.0 | 0.08 Other | | 0.7034 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139491 ave 139491 max 139491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139491 Ave neighs/atom = 1202.51 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 : 79001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79001 -10.272962 -10.272962 -6.9359023 -10.121331 8.1836117 -18.869987 -10.272962 0 79100 -10.273167 -10.273167 -0.48935393 0.26316038 -1.3527085 -0.37851366 -10.273167 0 79200 -10.273175 -10.273175 0.24474678 0.50009152 -0.0042176213 0.23836643 -10.273175 0 79300 -10.273177 -10.273177 -0.010688424 0.3279572 -0.30608037 -0.053942097 -10.273177 0 79400 -10.273178 -10.273178 -0.010220156 0.050036648 0.0016896678 -0.082386784 -10.273178 0 79500 -10.273178 -10.273178 -0.079363738 -0.070960625 -0.098412086 -0.068718502 -10.273178 0 79600 -10.273178 -10.273178 -0.00027050767 -0.00070353151 -0.00026626961 0.00015827809 -10.273178 0 79700 -10.273178 -10.273178 -2.9724724e-05 -0.0010177201 -0.0018447335 0.0027732794 -10.273178 0 79707 -10.273178 -10.273178 6.0668381e-11 5.5689216e-07 -9.3309604e-07 3.7638588e-07 -10.273178 0 Loop time of 23.7942 on 1 procs for 706 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.272961552 -10.2731784564 -10.2731784564 Force two-norm initial, final = 0.0609799 2.46355e-07 Force max component initial, final = 0.0492839 6.07842e-08 Final line search alpha, max atom move = 0.5 3.03921e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.212 | 23.212 | 23.212 | 0.0 | 97.55 Neigh | 0.030544 | 0.030544 | 0.030544 | 0.0 | 0.13 Comm | 0.18911 | 0.18911 | 0.18911 | 0.0 | 0.79 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0021634 | 0.0021634 | 0.0021634 | 0.0 | 0.01 Other | | 0.3601 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 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 : 79707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79707 -10.27428 -10.27428 -2.071718 -10.886351 10.22889 -5.5576931 -10.27428 0 79800 -10.274313 -10.274313 -0.0081852485 -0.020668113 -0.0058602682 0.0019726352 -10.274313 0 79900 -10.274313 -10.274313 -0.0019832899 -0.0035501061 -0.016299306 0.013899543 -10.274313 0 80000 -10.274313 -10.274313 0.012493755 0.014647435 0.017175653 0.0056581779 -10.274313 0 80100 -10.274313 -10.274313 -0.0025645414 -0.010506811 -0.0018742207 0.0046874071 -10.274313 0 80200 -10.274313 -10.274313 0.00012688405 0.000273024 0.00017127572 -6.3647571e-05 -10.274313 0 80241 -10.274313 -10.274313 -0.00012556793 0.00010812863 -0.00014846209 -0.00033637034 -10.274313 0 Loop time of 20.9985 on 1 procs for 534 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2742804872 -10.274312761 -10.274312761 Force two-norm initial, final = 0.0418151 1.3231e-06 Force max component initial, final = 0.0284258 8.78332e-07 Final line search alpha, max atom move = 1 8.78332e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.353 | 20.353 | 20.353 | 0.0 | 96.93 Neigh | 0.040695 | 0.040695 | 0.040695 | 0.0 | 0.19 Comm | 0.20586 | 0.20586 | 0.20586 | 0.0 | 0.98 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.01 Other | | 0.3968 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139583 ave 139583 max 139583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139583 Ave neighs/atom = 1203.3 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 : 80241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80241 -10.273075 -10.273075 2.3108004 0.44201962 0.30507855 6.1853029 -10.273075 0 80300 -10.273095 -10.273095 -0.048721941 0.1397915 -0.17623841 -0.10971892 -10.273095 0 80400 -10.273096 -10.273096 -0.013406166 -0.014814305 0.01617566 -0.041579853 -10.273096 0 80500 -10.273096 -10.273096 -0.0028575789 -0.0069762815 -0.0062101673 0.0046137122 -10.273096 0 80600 -10.273096 -10.273096 -0.018897789 -0.030498158 -0.027348336 0.0011531272 -10.273096 0 80700 -10.273096 -10.273096 -0.0010296298 -0.0031347347 -0.0056530486 0.005698894 -10.273096 0 80800 -10.273096 -10.273096 0.0015617015 0.00028477623 0.0024830569 0.0019172715 -10.273096 0 80900 -10.273096 -10.273096 0.00090878017 0.0014990955 4.3690322e-05 0.0011835546 -10.273096 0 80977 -10.273096 -10.273096 -2.0885067e-06 -1.7997786e-05 -9.5574669e-06 2.1289733e-05 -10.273096 0 Loop time of 23.6804 on 1 procs for 736 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2730751969 -10.2730959073 -10.2730959073 Force two-norm initial, final = 0.0166475 3.34509e-07 Force max component initial, final = 0.0161496 7.10417e-08 Final line search alpha, max atom move = 0.5 3.55209e-08 Iterations, force evaluations = 736 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 97.64 Neigh | 0.015345 | 0.015345 | 0.015345 | 0.0 | 0.06 Comm | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.66 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0024993 | 0.0024993 | 0.0024993 | 0.0 | 0.01 Other | | 0.3838 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139615 ave 139615 max 139615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139615 Ave neighs/atom = 1203.58 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 : 80977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80977 -10.271533 -10.271533 2.9167713 -10.185115 11.020503 7.9149258 -10.271533 0 81000 -10.271574 -10.271574 -0.23879707 -0.71764452 1.1058594 -1.104606 -10.271574 0 81100 -10.271577 -10.271577 -0.19697182 -0.12638232 -0.042755115 -0.42177803 -10.271577 0 81200 -10.271577 -10.271577 -0.059244362 -0.076127583 -0.12421997 0.02261447 -10.271577 0 81300 -10.271577 -10.271577 0.064300306 0.078333081 0.053639752 0.060928086 -10.271577 0 81400 -10.271577 -10.271577 0.0068854893 0.013650015 0.010117096 -0.0031106435 -10.271577 0 81500 -10.271577 -10.271577 -0.0032021286 -0.004211163 -0.0014086936 -0.0039865292 -10.271577 0 81600 -10.271577 -10.271577 0.00026356402 0.0005267123 -0.00027350366 0.00053748342 -10.271577 0 81683 -10.271577 -10.271577 9.6974035e-09 -7.2157105e-08 5.9990596e-08 4.1258719e-08 -10.271577 0 Loop time of 24.4156 on 1 procs for 706 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.271533355 -10.2715772226 -10.2715772226 Force two-norm initial, final = 0.044593 3.76026e-08 Force max component initial, final = 0.0287763 1.01446e-08 Final line search alpha, max atom move = 0.5 5.07229e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.596 | 23.596 | 23.596 | 0.0 | 96.64 Neigh | 0.048386 | 0.048386 | 0.048386 | 0.0 | 0.20 Comm | 0.19018 | 0.19018 | 0.19018 | 0.0 | 0.78 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 0.5793 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139779 ave 139779 max 139779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139779 Ave neighs/atom = 1204.99 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 : 81683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81683 -10.268499 -10.268499 5.8128894 -9.0737354 10.954692 15.557711 -10.268499 0 81700 -10.268609 -10.268609 -2.8987422 -3.178766 -1.6086089 -3.9088516 -10.268609 0 81800 -10.268628 -10.268628 0.15226888 0.2267318 0.23274684 -0.002672008 -10.268628 0 81900 -10.268628 -10.268628 0.028154576 -0.046098041 -0.027797678 0.15835945 -10.268628 0 82000 -10.268628 -10.268628 -0.11482196 -0.065480578 -0.17309905 -0.10588625 -10.268628 0 82100 -10.268629 -10.268629 -0.0010721518 -0.032489696 0.0096231076 0.019650133 -10.268629 0 82200 -10.268629 -10.268629 0.00013109915 0.00025894263 1.785076e-05 0.00011650406 -10.268629 0 82300 -10.268629 -10.268629 7.2382225e-08 -3.2282775e-06 2.1280344e-06 1.3173898e-06 -10.268629 0 82301 -10.268629 -10.268629 -1.2169789e-05 -1.4635004e-05 -4.5472611e-05 2.3598249e-05 -10.268629 0 Loop time of 22.2461 on 1 procs for 618 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2684989975 -10.2686285909 -10.2686285909 Force two-norm initial, final = 0.0558574 1.3953e-07 Force max component initial, final = 0.0406272 1.18747e-07 Final line search alpha, max atom move = 1 1.18747e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.643 | 21.643 | 21.643 | 0.0 | 97.29 Neigh | 0.04308 | 0.04308 | 0.04308 | 0.0 | 0.19 Comm | 0.13997 | 0.13997 | 0.13997 | 0.0 | 0.63 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.418 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139747 ave 139747 max 139747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139747 Ave neighs/atom = 1204.72 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 : 82301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82301 -10.264921 -10.264921 7.0634146 -7.6435301 9.9771277 18.856646 -10.264921 0 82400 -10.265094 -10.265094 -0.39484625 0.30778346 -1.0071008 -0.48522137 -10.265094 0 82500 -10.2651 -10.2651 -0.11116955 0.086138828 -0.18514424 -0.23450323 -10.2651 0 82600 -10.265101 -10.265101 -0.06540108 0.14073889 -0.098956955 -0.23798518 -10.265101 0 82700 -10.265101 -10.265101 0.00275252 0.017088356 -0.0084112941 -0.0004195018 -10.265101 0 82800 -10.265101 -10.265101 0.0080364026 0.0060801195 0.00475329 0.013275798 -10.265101 0 82900 -10.265101 -10.265101 -0.015088565 -0.0080741762 -0.023029464 -0.014162053 -10.265101 0 83000 -10.265101 -10.265101 0.0001382596 0.00076177834 0.00077832968 -0.0011253292 -10.265101 0 83100 -10.265101 -10.265101 4.6547614e-05 2.6721405e-05 4.0608519e-05 7.2312918e-05 -10.265101 0 83200 -10.265101 -10.265101 -4.4895404e-08 -3.9417481e-08 1.3679247e-06 -1.4631934e-06 -10.265101 0 83300 -10.265101 -10.265101 -1.9228423e-08 -3.6970683e-09 -5.5648281e-08 1.6600813e-09 -10.265101 0 83355 -10.265101 -10.265101 6.112826e-11 -3.4884448e-10 -1.6031245e-10 6.925417e-10 -10.265101 0 Loop time of 35.2046 on 1 procs for 1054 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 = -10.2649208434 -10.2651012345 -10.2651012345 Force two-norm initial, final = 0.0602675 2.34983e-12 Force max component initial, final = 0.049251 1.80872e-12 Final line search alpha, max atom move = 1 1.80872e-12 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.436 | 34.436 | 34.436 | 0.0 | 97.82 Neigh | 0.049445 | 0.049445 | 0.049445 | 0.0 | 0.14 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 0.65 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0027411 | 0.0027411 | 0.0027411 | 0.0 | 0.01 Other | | 0.4877 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139723 ave 139723 max 139723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139723 Ave neighs/atom = 1204.51 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 : 83355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83355 -10.261462 -10.261462 7.0025754 -6.1081325 8.4290677 18.686791 -10.261462 0 83400 -10.261628 -10.261628 0.99992434 -0.94402227 2.1520944 1.7917009 -10.261628 0 83500 -10.261635 -10.261635 -0.23253611 -0.21053086 -0.60165058 0.11457312 -10.261635 0 83600 -10.261635 -10.261635 -0.040222533 -0.0011336384 -0.057836195 -0.061697765 -10.261635 0 83700 -10.261635 -10.261635 -0.06410411 -0.062523849 -0.017393217 -0.11239526 -10.261635 0 83800 -10.261635 -10.261635 0.00031797046 0.022981462 -0.02953281 0.00750526 -10.261635 0 83900 -10.261635 -10.261635 -0.012868172 -0.015276401 -0.0097629792 -0.013565135 -10.261635 0 84000 -10.261635 -10.261635 0.0032699871 0.004041896 0.0024901904 0.0032778751 -10.261635 0 84070 -10.261635 -10.261635 -0.00019425656 -0.00012548592 -0.00050789552 5.0611759e-05 -10.261635 0 Loop time of 26.4813 on 1 procs for 715 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2614615497 -10.2616352012 -10.2616352012 Force two-norm initial, final = 0.0569869 1.70392e-06 Force max component initial, final = 0.0488183 1.32704e-06 Final line search alpha, max atom move = 1 1.32704e-06 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.787 | 25.787 | 25.787 | 0.0 | 97.38 Neigh | 0.012675 | 0.012675 | 0.012675 | 0.0 | 0.05 Comm | 0.21924 | 0.21924 | 0.21924 | 0.0 | 0.83 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017876 | 0.017876 | 0.017876 | 0.0 | 0.07 Other | | 0.4439 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139682 ave 139682 max 139682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139682 Ave neighs/atom = 1204.16 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84070 -10.258509 -10.258509 6.0760178 -4.6113965 6.6391006 16.200349 -10.258509 0 84100 -10.258623 -10.258623 -0.10703263 0.32187428 -0.8388542 0.19588202 -10.258623 0 84200 -10.258639 -10.258639 -0.010802202 -0.056864006 -0.028541019 0.052998419 -10.258639 0 84300 -10.258639 -10.258639 -0.035785313 -0.017786781 -0.014158908 -0.07541025 -10.258639 0 84400 -10.25864 -10.25864 0.019744374 0.034334246 0.006747783 0.018151095 -10.25864 0 84500 -10.25864 -10.25864 0.0014695289 0.0013288105 0.002593247 0.00048652927 -10.25864 0 84600 -10.25864 -10.25864 -7.4276996e-05 -0.000139036 -7.816108e-05 -5.6339038e-06 -10.25864 0 84700 -10.25864 -10.25864 9.6270549e-07 2.95966e-06 -1.7024058e-06 1.6308622e-06 -10.25864 0 84800 -10.25864 -10.25864 -1.5356092e-07 -5.7147889e-07 3.9660649e-07 -2.8581036e-07 -10.25864 0 84900 -10.25864 -10.25864 -4.0259391e-09 -3.1538653e-09 -2.1421686e-08 1.2497734e-08 -10.25864 0 84925 -10.25864 -10.25864 -8.822597e-11 1.4201649e-10 -2.2488238e-10 -1.8181202e-10 -10.25864 0 Loop time of 28.1377 on 1 procs for 855 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2585094029 -10.2586395225 -10.2586395225 Force two-norm initial, final = 0.0482804 1.29041e-12 Force max component initial, final = 0.0423322 5.87716e-13 Final line search alpha, max atom move = 0.5 2.93858e-13 Iterations, force evaluations = 855 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.532 | 27.532 | 27.532 | 0.0 | 97.85 Neigh | 0.028732 | 0.028732 | 0.028732 | 0.0 | 0.10 Comm | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.57 Output | 0.014845 | 0.014845 | 0.014845 | 0.0 | 0.05 Modify | 0.018722 | 0.018722 | 0.018722 | 0.0 | 0.07 Other | | 0.3823 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139689 ave 139689 max 139689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139689 Ave neighs/atom = 1204.22 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84925 -10.256273 -10.256273 4.6303492 -3.2614349 4.7684959 12.383987 -10.256273 0 85000 -10.256348 -10.256348 -0.32254037 -0.065739601 -0.24349011 -0.6583914 -10.256348 0 85100 -10.25635 -10.25635 -0.073140049 -0.14224211 -0.11535139 0.038173346 -10.25635 0 85200 -10.25635 -10.25635 0.012605787 0.016410475 0.010555971 0.010850915 -10.25635 0 85300 -10.25635 -10.25635 -0.00053560436 -0.00083898919 -0.00016539313 -0.00060243077 -10.25635 0 85400 -10.25635 -10.25635 1.4339678e-05 3.123663e-05 8.5930459e-07 1.0923099e-05 -10.25635 0 85415 -10.25635 -10.25635 2.2936958e-06 -6.1831434e-06 1.7472334e-05 -4.4081034e-06 -10.25635 0 Loop time of 14.7018 on 1 procs for 490 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2562731837 -10.2563496938 -10.2563496938 Force two-norm initial, final = 0.0364614 7.00114e-08 Force max component initial, final = 0.0323664 4.56709e-08 Final line search alpha, max atom move = 0.5 2.28355e-08 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.35 | 14.35 | 14.35 | 0.0 | 97.61 Neigh | 0.060059 | 0.060059 | 0.060059 | 0.0 | 0.41 Comm | 0.098641 | 0.098641 | 0.098641 | 0.0 | 0.67 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.1916 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139588 ave 139588 max 139588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139588 Ave neighs/atom = 1203.34 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 : 85415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85415 -10.254859 -10.254859 2.9494323 -1.9386518 2.927765 7.8591837 -10.254859 0 85500 -10.25489 -10.25489 -0.045679765 -0.049483457 -0.011894441 -0.075661397 -10.25489 0 85600 -10.25489 -10.25489 -0.018172503 -0.055984269 -0.066902452 0.06836921 -10.25489 0 85700 -10.254891 -10.254891 -0.0040224218 -0.0046059843 -0.0066024436 -0.00085883754 -10.254891 0 85800 -10.254891 -10.254891 -0.00030775753 -0.0047202365 0.0010232804 0.0027736835 -10.254891 0 85900 -10.254891 -10.254891 0.00083094482 0.0019521793 -0.0012124426 0.0017530977 -10.254891 0 86000 -10.254891 -10.254891 0.0003237892 0.00018291048 0.00047895015 0.00030950698 -10.254891 0 86100 -10.254891 -10.254891 -4.1333106e-06 -2.3613985e-05 2.8368089e-05 -1.7154036e-05 -10.254891 0 86119 -10.254891 -10.254891 3.0992026e-07 4.5801001e-07 5.5765353e-07 -8.590278e-08 -10.254891 0 Loop time of 21.8064 on 1 procs for 704 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2548588736 -10.2548905308 -10.2548905308 Force two-norm initial, final = 0.0229834 7.11178e-09 Force max component initial, final = 0.0205437 1.87493e-09 Final line search alpha, max atom move = 0.5 9.37466e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.268 | 21.268 | 21.268 | 0.0 | 97.53 Neigh | 0.011827 | 0.011827 | 0.011827 | 0.0 | 0.05 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 0.63 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.01 Other | | 0.3877 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139623 ave 139623 max 139623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139623 Ave neighs/atom = 1203.65 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 : 86119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86119 -10.254315 -10.254315 1.1279613 -0.75625959 1.1139334 3.0262102 -10.254315 0 86200 -10.254321 -10.254321 0.047929232 -0.02242937 0.10602708 0.060189989 -10.254321 0 86300 -10.254321 -10.254321 -0.050094262 -0.066669898 0.005494366 -0.089107253 -10.254321 0 86400 -10.254321 -10.254321 -0.00066862142 -0.0027959246 0.0020359504 -0.0012458901 -10.254321 0 86500 -10.254321 -10.254321 -0.00047542385 -0.00060475067 0.00019597324 -0.0010174941 -10.254321 0 86600 -10.254321 -10.254321 1.8922706e-07 0.0009479885 0.00019890337 -0.0011463242 -10.254321 0 86700 -10.254321 -10.254321 6.9861581e-05 0.00022320298 9.9218628e-06 -2.3540096e-05 -10.254321 0 86800 -10.254321 -10.254321 -2.4723413e-06 -2.9404267e-06 -7.0471032e-06 2.5705059e-06 -10.254321 0 86843 -10.254321 -10.254321 3.5014374e-08 7.1059015e-08 -9.0608385e-08 1.2459249e-07 -10.254321 0 Loop time of 23.2905 on 1 procs for 724 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2543152282 -10.2543208396 -10.2543208396 Force two-norm initial, final = 0.00887827 3.08598e-09 Force max component initial, final = 0.00791126 6.74675e-10 Final line search alpha, max atom move = 0.5 3.37337e-10 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 97.70 Neigh | 0.008812 | 0.008812 | 0.008812 | 0.0 | 0.04 Comm | 0.17723 | 0.17723 | 0.17723 | 0.0 | 0.76 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.014633 | 0.014633 | 0.014633 | 0.0 | 0.06 Other | | 0.3351 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139565 ave 139565 max 139565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139565 Ave neighs/atom = 1203.15 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86843 -10.254657 -10.254657 -0.6331273 0.46183368 -0.60895023 -1.7522654 -10.254657 0 86900 -10.25466 -10.25466 0.0052927361 0.0018164866 -0.014151202 0.028212924 -10.25466 0 87000 -10.25466 -10.25466 0.0097766899 0.014948084 0.0063997083 0.0079822777 -10.25466 0 87100 -10.25466 -10.25466 -0.00056536976 -0.0012402842 0.00071161776 -0.0011674428 -10.25466 0 87200 -10.25466 -10.25466 0.0020638775 0.0023535321 0.0019921541 0.0018459463 -10.25466 0 87300 -10.25466 -10.25466 8.7162669e-06 0.00017579417 -0.00030778929 0.00015814392 -10.25466 0 87400 -10.25466 -10.25466 2.4800515e-07 2.5621408e-09 -7.9131022e-08 8.2058434e-07 -10.25466 0 87500 -10.25466 -10.25466 -7.1070486e-09 -7.7103264e-09 -5.0468303e-10 -1.3106136e-08 -10.25466 0 87598 -10.25466 -10.25466 -4.8227264e-11 -5.5157759e-11 -4.8671103e-11 -4.0852929e-11 -10.25466 0 Loop time of 19.0953 on 1 procs for 755 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 = -10.2546571592 -10.2546596908 -10.2546596908 Force two-norm initial, final = 0.00516376 3.01372e-13 Force max component initial, final = 0.00458103 1.44197e-13 Final line search alpha, max atom move = 1 1.44197e-13 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.71 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.01 Other | | 0.2879 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139572 ave 139572 max 139572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139572 Ave neighs/atom = 1203.21 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87598 -10.255874 -10.255874 -2.3792388 1.5918108 -2.3225731 -6.4069542 -10.255874 0 87600 -10.255875 -10.255875 -0.65642928 -0.96705008 -0.84322642 -0.15901133 -10.255875 0 87700 -10.255896 -10.255896 -0.0021318835 0.00312525 -0.01387595 0.0043550493 -10.255896 0 87800 -10.255896 -10.255896 0.0027088008 0.0047170486 0.00018476454 0.0032245893 -10.255896 0 87900 -10.255896 -10.255896 -3.9484078e-05 6.5120002e-05 -8.7373752e-05 -9.6198483e-05 -10.255896 0 87959 -10.255896 -10.255896 6.3096075e-06 6.7424361e-06 5.9335581e-06 6.2528284e-06 -10.255896 0 Loop time of 11.389 on 1 procs for 361 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 = -10.255873888 -10.255896183 -10.255896183 Force two-norm initial, final = 0.0186913 5.31013e-08 Force max component initial, final = 0.0167496 1.76247e-08 Final line search alpha, max atom move = 0.5 8.81237e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 97.41 Neigh | 0.026007 | 0.026007 | 0.026007 | 0.0 | 0.23 Comm | 0.084013 | 0.084013 | 0.084013 | 0.0 | 0.74 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.1835 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139611 ave 139611 max 139611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139611 Ave neighs/atom = 1203.54 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87959 -10.257923 -10.257923 -3.9392825 2.8311883 -3.9952436 -10.653792 -10.257923 0 88000 -10.257982 -10.257982 -0.22592858 0.23437247 -0.85812426 -0.05403397 -10.257982 0 88100 -10.257983 -10.257983 -0.11353949 -0.11604663 -0.092716865 -0.13185497 -10.257983 0 88200 -10.257983 -10.257983 -0.075354965 -0.089413552 -0.049810219 -0.086841124 -10.257983 0 88300 -10.257983 -10.257983 -0.063281578 -0.062883125 -0.080230349 -0.046731259 -10.257983 0 88400 -10.257984 -10.257984 0.042904608 -0.043553967 0.080336192 0.091931599 -10.257984 0 88500 -10.257984 -10.257984 0.004881871 0.021963654 0.0041418187 -0.01145986 -10.257984 0 88600 -10.257984 -10.257984 0.00061675429 -0.00077687485 0.0017074157 0.00091972201 -10.257984 0 88700 -10.257984 -10.257984 0.0004062331 0.00035523872 0.0010702589 -0.00020679836 -10.257984 0 88800 -10.257984 -10.257984 -0.00021147061 -0.00085359894 -0.00024539259 0.00046457972 -10.257984 0 88900 -10.257984 -10.257984 -5.121868e-05 0.00048726387 -0.00035839295 -0.00028252695 -10.257984 0 89000 -10.257984 -10.257984 0.0001852209 -7.2270219e-05 0.00032141368 0.00030651925 -10.257984 0 89035 -10.257984 -10.257984 -3.9569036e-05 -0.00033316012 -7.3045841e-05 0.00028749885 -10.257984 0 Loop time of 34.9129 on 1 procs for 1076 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 = -10.2579228152 -10.2579838974 -10.2579838974 Force two-norm initial, final = 0.0312895 1.17228e-06 Force max component initial, final = 0.0278497 8.70736e-07 Final line search alpha, max atom move = 1 8.70736e-07 Iterations, force evaluations = 1076 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.046 | 34.046 | 34.046 | 0.0 | 97.52 Neigh | 0.038333 | 0.038333 | 0.038333 | 0.0 | 0.11 Comm | 0.257 | 0.257 | 0.257 | 0.0 | 0.74 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.00 Modify | 0.0028884 | 0.0028884 | 0.0028884 | 0.0 | 0.01 Other | | 0.5677 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139585 ave 139585 max 139585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139585 Ave neighs/atom = 1203.32 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 : 89035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89035 -10.260708 -10.260708 -5.319872 3.9338456 -5.6335625 -14.259899 -10.260708 0 89100 -10.260816 -10.260816 -0.0097997338 -0.12968379 -0.099223286 0.19950787 -10.260816 0 89200 -10.260819 -10.260819 -0.021669317 -0.011172857 -0.0093594577 -0.044475637 -10.260819 0 89300 -10.260819 -10.260819 0.021309052 0.023698665 0.025018476 0.015210014 -10.260819 0 89400 -10.260819 -10.260819 -0.002837047 -0.004363992 -0.0022565373 -0.0018906118 -10.260819 0 89500 -10.260819 -10.260819 -0.00010071445 -0.0001243505 -2.3477257e-05 -0.00015431559 -10.260819 0 89600 -10.260819 -10.260819 -0.00015506456 -6.6290743e-05 -0.0002493619 -0.00014954103 -10.260819 0 89611 -10.260819 -10.260819 -1.529749e-06 -4.1234951e-06 -7.8638167e-07 3.206299e-07 -10.260819 0 Loop time of 17.4233 on 1 procs for 576 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2607080712 -10.2608186465 -10.2608186465 Force two-norm initial, final = 0.0422189 2.71322e-08 Force max component initial, final = 0.037271 1.07747e-08 Final line search alpha, max atom move = 0.5 5.38733e-09 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 97.65 Neigh | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.10 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.58 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 0.2888 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140640 ave 140640 max 140640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140640 Ave neighs/atom = 1212.41 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89611 -10.264045 -10.264045 -6.2226029 5.2361922 -7.1967902 -16.707211 -10.264045 0 89700 -10.264196 -10.264196 -0.0025203658 -0.24741754 0.11535644 0.1245 -10.264196 0 89800 -10.264199 -10.264199 -0.00062907133 -0.075535716 -0.024808416 0.098456918 -10.264199 0 89900 -10.264199 -10.264199 -0.084753275 0.079154638 -0.13171355 -0.20170091 -10.264199 0 90000 -10.2642 -10.2642 -0.0060849087 0.046425947 -0.005670626 -0.059010047 -10.2642 0 90100 -10.2642 -10.2642 0.012355432 -0.0078675118 0.010487093 0.034446716 -10.2642 0 90200 -10.2642 -10.2642 -0.0037520695 -0.0066487593 -0.0034649582 -0.001142491 -10.2642 0 90300 -10.2642 -10.2642 -0.0008198037 -0.0013958997 -0.00086145036 -0.00020206104 -10.2642 0 90400 -10.2642 -10.2642 -3.9253782e-05 -0.00085651104 2.0266572e-05 0.00071848312 -10.2642 0 90500 -10.2642 -10.2642 -1.6035148e-05 2.0602113e-05 -2.803472e-05 -4.0672837e-05 -10.2642 0 90600 -10.2642 -10.2642 5.7296614e-06 -9.5926277e-06 4.8920466e-06 2.1889565e-05 -10.2642 0 90673 -10.2642 -10.2642 4.8240174e-09 1.7929368e-07 -2.9112441e-08 -1.3570919e-07 -10.2642 0 Loop time of 29.6852 on 1 procs for 1062 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2640445304 -10.264199697 -10.264199697 Force two-norm initial, final = 0.0504529 2.95065e-09 Force max component initial, final = 0.0436592 4.87146e-10 Final line search alpha, max atom move = 0.5 2.43573e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 97.72 Neigh | 0.029081 | 0.029081 | 0.029081 | 0.0 | 0.10 Comm | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.69 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.0043128 | 0.0043128 | 0.0043128 | 0.0 | 0.01 Other | | 0.4384 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90673 -10.267598 -10.267598 -6.50338 6.5993476 -8.6582636 -17.451224 -10.267598 0 90700 -10.267752 -10.267752 -0.77275524 -1.8257122 -0.53547447 0.042920925 -10.267752 0 90800 -10.267762 -10.267762 -0.29457996 -0.64135293 -0.26235083 0.019963869 -10.267762 0 90900 -10.267767 -10.267767 0.080539969 0.091339216 -0.05070613 0.20098682 -10.267767 0 91000 -10.26777 -10.26777 -0.078437495 0.032855119 -0.38922427 0.12105667 -10.26777 0 91100 -10.267771 -10.267771 -0.016185684 0.018879945 -0.021605164 -0.045831832 -10.267771 0 91200 -10.267771 -10.267771 0.01332603 0.013522088 0.012187545 0.014268456 -10.267771 0 91300 -10.267771 -10.267771 -0.001062054 -0.0024912595 -0.00049228965 -0.00020261276 -10.267771 0 91400 -10.267771 -10.267771 0.0010352383 0.0016475702 0.00039786834 0.0010602762 -10.267771 0 91500 -10.267771 -10.267771 0.00014007921 -0.00041838068 0.00063612189 0.00020249643 -10.267771 0 91600 -10.267771 -10.267771 -9.1291986e-05 0.00012104155 -0.00031154676 -8.3370746e-05 -10.267771 0 91700 -10.267771 -10.267771 -0.00014337653 -0.00018856536 -9.7303809e-05 -0.00014426043 -10.267771 0 91800 -10.267771 -10.267771 7.7890309e-06 1.4116031e-05 8.5791639e-06 6.7189762e-07 -10.267771 0 91900 -10.267771 -10.267771 2.4064492e-07 6.8400109e-07 2.7453285e-07 -2.3659917e-07 -10.267771 0 91991 -10.267771 -10.267771 -6.5464999e-09 8.0019332e-09 -4.364339e-09 -2.3277094e-08 -10.267771 0 Loop time of 36.3367 on 1 procs for 1318 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2675981516 -10.2677706095 -10.2677706095 Force two-norm initial, final = 0.0547391 6.8316e-11 Force max component initial, final = 0.0455934 6.08176e-11 Final line search alpha, max atom move = 1 6.08176e-11 Iterations, force evaluations = 1318 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.594 | 35.594 | 35.594 | 0.0 | 97.96 Neigh | 0.030327 | 0.030327 | 0.030327 | 0.0 | 0.08 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.51 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.00 Modify | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 0.01 Other | | 0.5223 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139617 ave 139617 max 139617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139617 Ave neighs/atom = 1203.59 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 : 91991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91991 -10.270813 -10.270813 -5.7944212 7.9902822 -9.8268611 -15.546685 -10.270813 0 92000 -10.270907 -10.270907 -1.1835661 -0.36520753 -1.6246652 -1.5608255 -10.270907 0 92100 -10.270953 -10.270953 -0.015368269 0.093877545 0.082244122 -0.22222647 -10.270953 0 92200 -10.270953 -10.270953 0.0053940015 0.0021234087 0.0035241503 0.010534445 -10.270953 0 92300 -10.270953 -10.270953 -0.013845696 -0.0079781136 -0.013035143 -0.020523831 -10.270953 0 92400 -10.270953 -10.270953 0.00049239117 0.00073616145 0.00098048751 -0.00023947545 -10.270953 0 92500 -10.270953 -10.270953 -0.00032313629 -0.00056924829 -6.2232538e-05 -0.00033792805 -10.270953 0 92600 -10.270953 -10.270953 -8.0587377e-06 -7.8838961e-05 8.4754897e-06 4.6187258e-05 -10.270953 0 92697 -10.270953 -10.270953 -7.0205284e-10 2.2664162e-08 -9.7562901e-09 -1.5014031e-08 -10.270953 0 Loop time of 21.6113 on 1 procs for 706 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2708129797 -10.2709530851 -10.2709530851 Force two-norm initial, final = 0.0532052 2.37081e-09 Force max component initial, final = 0.0406083 5.32919e-10 Final line search alpha, max atom move = 0.5 2.6646e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 98.13 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 0.06 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 0.50 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.01 Other | | 0.2819 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139566 ave 139566 max 139566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139566 Ave neighs/atom = 1203.16 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92697 -10.272877 -10.272877 -3.6438581 9.3960207 -10.491239 -9.8363564 -10.272877 0 92700 -10.272886 -10.272886 0.17884762 -2.2505765 2.5842227 0.20289664 -10.272886 0 92800 -10.272939 -10.272939 -0.02379452 -0.058620995 -0.04800907 0.035246506 -10.272939 0 92900 -10.272939 -10.272939 0.0011398319 0.044650487 0.016181503 -0.057412494 -10.272939 0 93000 -10.272939 -10.272939 -0.058000226 -0.092879697 -0.13820849 0.057087507 -10.272939 0 93100 -10.272939 -10.272939 0.002241119 0.0054115356 0.0045755345 -0.0032637133 -10.272939 0 93200 -10.272939 -10.272939 0.0017718369 -0.00032505848 0.0014838441 0.0041567252 -10.272939 0 93300 -10.272939 -10.272939 -0.00026527078 0.0013755016 -0.00011887091 -0.0020524431 -10.272939 0 93305 -10.272939 -10.272939 -3.8678773e-06 8.0036232e-05 -0.0018477102 0.0017560704 -10.272939 0 Loop time of 23.1667 on 1 procs for 608 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 = -10.2728766151 -10.2729393103 -10.2729393103 Force two-norm initial, final = 0.0452703 6.80197e-06 Force max component initial, final = 0.0273979 4.8258e-06 Final line search alpha, max atom move = 1 4.8258e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.617 | 22.617 | 22.617 | 0.0 | 97.63 Neigh | 0.0401 | 0.0401 | 0.0401 | 0.0 | 0.17 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.65 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.01 Other | | 0.3573 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93305 -10.272825 -10.272825 0.23799446 10.537873 -10.338984 0.51509445 -10.272825 0 93400 -10.272839 -10.272839 -0.10540316 -0.1045488 -0.11413528 -0.097525415 -10.272839 0 93500 -10.272839 -10.272839 -0.11697007 -0.088377482 -0.066615755 -0.19591698 -10.272839 0 93600 -10.272839 -10.272839 -0.0094891924 0.042021151 0.023730048 -0.094218776 -10.272839 0 93700 -10.272839 -10.272839 -0.012702089 0.007280703 -0.019642139 -0.025744829 -10.272839 0 93800 -10.272839 -10.272839 -9.1621144e-05 -9.3735671e-05 -8.7792768e-05 -9.3334994e-05 -10.272839 0 93900 -10.272839 -10.272839 -1.0081862e-07 -1.2272199e-05 -1.7561553e-05 2.9531297e-05 -10.272839 0 94000 -10.272839 -10.272839 1.3578138e-07 1.3002512e-07 1.3509762e-07 1.422214e-07 -10.272839 0 94021 -10.272839 -10.272839 1.2104272e-08 2.0439356e-09 -1.778895e-08 5.2057831e-08 -10.272839 0 Loop time of 22.2386 on 1 procs for 716 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2728253234 -10.2728394317 -10.2728394317 Force two-norm initial, final = 0.0386342 3.03106e-10 Force max component initial, final = 0.0275164 1.35933e-10 Final line search alpha, max atom move = 0.5 6.79667e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 97.85 Neigh | 0.0052989 | 0.0052989 | 0.0052989 | 0.0 | 0.02 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.72 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.3116 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139367 ave 139367 max 139367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139367 Ave neighs/atom = 1201.44 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 : 94021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94021 -10.269921 -10.269921 5.4898613 10.949512 -9.2590371 14.779109 -10.269921 0 94100 -10.270046 -10.270046 -0.042304312 0.10818566 -0.070731376 -0.16436722 -10.270046 0 94200 -10.270047 -10.270047 0.033652741 0.12430724 -0.0056655887 -0.017683425 -10.270047 0 94300 -10.270047 -10.270047 0.029631175 0.055043241 0.011885671 0.021964614 -10.270047 0 94400 -10.270047 -10.270047 0.0079841233 -0.0047703714 0.014090898 0.014631844 -10.270047 0 94500 -10.270047 -10.270047 -0.0099347645 -0.021329755 -0.0023840623 -0.0060904763 -10.270047 0 94600 -10.270047 -10.270047 -0.0031151433 0.0046900049 0.0037421972 -0.017777632 -10.270047 0 94700 -10.270047 -10.270047 0.0032243256 0.0044741682 0.0021720254 0.0030267832 -10.270047 0 94800 -10.270047 -10.270047 -0.0020222298 -0.0039752174 -0.00089875843 -0.0011927137 -10.270047 0 94820 -10.270047 -10.270047 -0.00015773338 -0.00045992339 -0.00018026569 0.00016698892 -10.270047 0 Loop time of 24.5297 on 1 procs for 799 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2699207894 -10.2700470738 -10.2700470738 Force two-norm initial, final = 0.0545762 1.75652e-06 Force max component initial, final = 0.0385914 1.20094e-06 Final line search alpha, max atom move = 1 1.20094e-06 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 97.47 Neigh | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.21 Comm | 0.1571 | 0.1571 | 0.1571 | 0.0 | 0.64 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.01 Other | | 0.4096 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 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 : 94820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94820 -10.264157 -10.264157 11.028575 10.209864 -7.4355998 30.31146 -10.264157 0 94900 -10.264602 -10.264602 -0.44260301 -0.36908192 -0.11603213 -0.84269498 -10.264602 0 95000 -10.264608 -10.264608 -0.082809202 -0.10283559 -0.1027878 -0.042804217 -10.264608 0 95100 -10.264609 -10.264609 -0.01124663 -0.018572725 -0.025427085 0.010259921 -10.264609 0 95200 -10.264609 -10.264609 0.0037294755 0.028682962 -0.0053051628 -0.012189373 -10.264609 0 95292 -10.264609 -10.264609 0.00050976494 -7.1524764e-05 0.00070594831 0.00089487128 -10.264609 0 Loop time of 15.8057 on 1 procs for 472 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2641565349 -10.2646085576 -10.2646085576 Force two-norm initial, final = 0.0877213 3.05678e-06 Force max component initial, final = 0.0791633 2.33686e-06 Final line search alpha, max atom move = 1 2.33686e-06 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 97.66 Neigh | 0.031885 | 0.031885 | 0.031885 | 0.0 | 0.20 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.72 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.2221 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139377 ave 139377 max 139377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139377 Ave neighs/atom = 1201.53 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 : 95292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95292 -10.256363 -10.256363 15.486212 8.360617 -5.3155839 43.413602 -10.256363 0 95300 -10.256951 -10.256951 -1.6137571 -1.8979733 0.73684907 -3.6801472 -10.256951 0 95400 -10.257198 -10.257198 0.45503437 -1.568531 -0.20607941 3.1397135 -10.257198 0 95500 -10.25722 -10.25722 0.23984851 0.012370718 0.10214562 0.60502919 -10.25722 0 95600 -10.25722 -10.25722 -0.015232718 -0.035797727 -0.20921732 0.19931689 -10.25722 0 95700 -10.257221 -10.257221 -0.073736268 -0.18768613 0.0235305 -0.057053176 -10.257221 0 95800 -10.257221 -10.257221 0.0078290348 0.0082139514 0.005805102 0.0094680509 -10.257221 0 95900 -10.257221 -10.257221 0.04702096 0.0098892624 0.079712393 0.051461225 -10.257221 0 96000 -10.257221 -10.257221 -0.016849986 -0.01730113 -0.016406131 -0.016842699 -10.257221 0 96100 -10.257221 -10.257221 -3.6005773e-05 0.00014456235 -0.00054584861 0.00029326894 -10.257221 0 96200 -10.257221 -10.257221 -3.1327623e-05 2.1079724e-05 -3.6584337e-05 -7.8478255e-05 -10.257221 0 96300 -10.257221 -10.257221 2.6915299e-07 2.2604992e-07 6.2548668e-07 -4.4077628e-08 -10.257221 0 96315 -10.257221 -10.257221 -1.2616887e-07 3.8874892e-07 -2.1283813e-06 1.3611258e-06 -10.257221 0 Loop time of 43.8677 on 1 procs for 1023 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2563632157 -10.2572207098 -10.2572207098 Force two-norm initial, final = 0.119197 8.08628e-09 Force max component initial, final = 0.11342 5.56371e-09 Final line search alpha, max atom move = 0.5 2.78185e-09 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.672 | 42.672 | 42.672 | 0.0 | 97.27 Neigh | 0.25633 | 0.25633 | 0.25633 | 0.0 | 0.58 Comm | 0.25438 | 0.25438 | 0.25438 | 0.0 | 0.58 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.04 Other | | 0.6668 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139280 ave 139280 max 139280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139280 Ave neighs/atom = 1200.69 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 : 96315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96315 -10.247702 -10.247702 18.004954 5.8632076 -3.449649 51.601303 -10.247702 0 96400 -10.248839 -10.248839 0.66823242 0.9073995 1.1046552 -0.007357408 -10.248839 0 96500 -10.248848 -10.248848 0.12053393 0.10237571 0.20053399 0.058692095 -10.248848 0 96600 -10.248848 -10.248848 0.039260344 0.0023908586 -0.035374003 0.15076418 -10.248848 0 96700 -10.248848 -10.248848 0.010624794 0.017203294 0.01129951 0.0033715756 -10.248848 0 96800 -10.248848 -10.248848 0.00039070388 0.0002718901 -9.4958787e-05 0.00099518032 -10.248848 0 96900 -10.248848 -10.248848 0.00022484859 0.00026843256 0.00046788408 -6.1770883e-05 -10.248848 0 97000 -10.248848 -10.248848 5.2814017e-05 5.7150063e-05 9.5300256e-06 9.1761964e-05 -10.248848 0 97036 -10.248848 -10.248848 -4.5883536e-07 5.1322462e-06 4.5398226e-06 -1.1048575e-05 -10.248848 0 Loop time of 32.1972 on 1 procs for 721 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2477022264 -10.2488483277 -10.2488483277 Force two-norm initial, final = 0.139386 6.10874e-08 Force max component initial, final = 0.134876 2.88757e-08 Final line search alpha, max atom move = 0.5 1.44379e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.434 | 31.434 | 31.434 | 0.0 | 97.63 Neigh | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.36 Comm | 0.19742 | 0.19742 | 0.19742 | 0.0 | 0.61 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.01 Other | | 0.4475 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 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 : 97036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97036 -10.2391 -10.2391 18.61359 3.345538 -2.0433666 54.538598 -10.2391 0 97100 -10.240296 -10.240296 0.40638589 1.1695931 -1.0385859 1.0881505 -10.240296 0 97200 -10.240335 -10.240335 -0.043748195 0.0069094363 -0.064254224 -0.073899797 -10.240335 0 97300 -10.240335 -10.240335 0.033373544 0.057091048 0.035194626 0.0078349579 -10.240335 0 97400 -10.240335 -10.240335 -0.04860747 -0.043977894 -0.040782401 -0.061062115 -10.240335 0 97494 -10.240335 -10.240335 0.00096370473 0.0018928531 0.0015361694 -0.00053790829 -10.240335 0 Loop time of 20.3569 on 1 procs for 458 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2390997602 -10.2403353826 -10.2403353826 Force two-norm initial, final = 0.146443 7.27434e-06 Force max component initial, final = 0.142636 4.95411e-06 Final line search alpha, max atom move = 1 4.95411e-06 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 97.04 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.82 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.66 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.2999 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139133 ave 139133 max 139133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139133 Ave neighs/atom = 1199.42 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 : 97494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97494 -10.231087 -10.231087 17.913777 1.291031 -1.0646405 53.514942 -10.231087 0 97500 -10.231874 -10.231874 -8.3024398 -11.089607 -11.694311 -2.1234007 -10.231874 0 97600 -10.232232 -10.232232 -0.65679668 1.1533476 -1.2250318 -1.8987058 -10.232232 0 97700 -10.232246 -10.232246 -0.019932197 0.29283805 -0.38000783 0.027373185 -10.232246 0 97800 -10.232248 -10.232248 0.0090864807 0.31288882 -0.16464457 -0.12098481 -10.232248 0 97900 -10.23225 -10.23225 -0.0045867226 -0.13431835 0.0069722724 0.11358591 -10.23225 0 98000 -10.23225 -10.23225 0.051915451 0.067801082 0.052759844 0.035185426 -10.23225 0 98100 -10.23225 -10.23225 0.0024037611 -0.00038473681 -0.025395718 0.032991738 -10.23225 0 98200 -10.23225 -10.23225 0.00069406663 0.00067299367 0.0006938547 0.0007153515 -10.23225 0 98300 -10.23225 -10.23225 -0.00076923469 -0.0011026443 1.7367136e-05 -0.0012224269 -10.23225 0 98400 -10.23225 -10.23225 -5.0189586e-06 -3.4238013e-06 -3.7774158e-06 -7.8556589e-06 -10.23225 0 98500 -10.23225 -10.23225 -1.2502436e-05 -4.5935569e-06 -2.4476703e-05 -8.4370488e-06 -10.23225 0 98551 -10.23225 -10.23225 -3.1943736e-09 -3.0006807e-09 -2.6975787e-09 -3.8848615e-09 -10.23225 0 Loop time of 46.6726 on 1 procs for 1057 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2310869563 -10.2322497005 -10.2322497005 Force two-norm initial, final = 0.143376 4.63894e-10 Force max component initial, final = 0.140047 1.02472e-10 Final line search alpha, max atom move = 0.5 5.12358e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.458 | 45.458 | 45.458 | 0.0 | 97.40 Neigh | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.43 Comm | 0.23895 | 0.23895 | 0.23895 | 0.0 | 0.51 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.0025811 | 0.0025811 | 0.0025811 | 0.0 | 0.01 Other | | 0.7718 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139085 ave 139085 max 139085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139085 Ave neighs/atom = 1199.01 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 : 98551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98551 -10.223905 -10.223905 16.353066 -0.23621405 -0.51894289 49.814354 -10.223905 0 98600 -10.224862 -10.224862 0.4702138 0.27249729 -0.30335857 1.4415027 -10.224862 0 98700 -10.224904 -10.224904 -0.018379701 -0.078728392 0.040088897 -0.016499607 -10.224904 0 98800 -10.224904 -10.224904 -0.075726423 -0.15162056 0.014013061 -0.08957177 -10.224904 0 98900 -10.224904 -10.224904 -0.060078188 -0.18101622 -0.0061378071 0.0069194577 -10.224904 0 99000 -10.224904 -10.224904 0.028922978 -5.2648681e-05 0.044257686 0.042563897 -10.224904 0 99100 -10.224904 -10.224904 0.0077485596 0.0076265217 0.010934806 0.0046843508 -10.224904 0 99200 -10.224904 -10.224904 2.3278327e-05 0.0002310512 -0.00037325276 0.00021203655 -10.224904 0 99300 -10.224904 -10.224904 -1.8862817e-05 0.00085265792 4.8062948e-05 -0.00095730932 -10.224904 0 99400 -10.224904 -10.224904 -2.1455995e-07 -2.0620354e-07 -3.2755004e-07 -1.0992627e-07 -10.224904 0 99500 -10.224904 -10.224904 2.5051008e-09 1.0936077e-09 2.2449203e-09 4.1767745e-09 -10.224904 0 99582 -10.224904 -10.224904 -1.7816182e-11 -7.8246555e-11 -5.701052e-11 8.180853e-11 -10.224904 0 Loop time of 40.2617 on 1 procs for 1031 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 = -10.2239054061 -10.2249043032 -10.2249043032 Force two-norm initial, final = 0.133396 5.00624e-13 Force max component initial, final = 0.130444 2.14216e-13 Final line search alpha, max atom move = 1 2.14216e-13 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.136 | 39.136 | 39.136 | 0.0 | 97.20 Neigh | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.31 Comm | 0.29678 | 0.29678 | 0.29678 | 0.0 | 0.74 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.039794 | 0.039794 | 0.039794 | 0.0 | 0.10 Other | | 0.6633 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 1197.8 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 : 99582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99582 -10.217633 -10.217633 14.431765 -1.2322216 -0.19099151 44.718508 -10.217633 0 99600 -10.218318 -10.218318 -0.76150807 -2.2407591 -0.47505065 0.43128553 -10.218318 0 99700 -10.218434 -10.218434 -0.39325265 -0.054781817 -0.32788581 -0.79709032 -10.218434 0 99800 -10.218437 -10.218437 0.036694992 0.062748182 0.038668034 0.0086687606 -10.218437 0 99900 -10.218437 -10.218437 0.035469033 0.064307039 0.049754621 -0.007654562 -10.218437 0 100000 -10.218437 -10.218437 0.003050521 -0.00020497485 0.00029534588 0.0090611919 -10.218437 0 100100 -10.218437 -10.218437 -6.3329019e-05 -0.00079360087 -0.0013406556 0.0019442694 -10.218437 0 100200 -10.218437 -10.218437 -0.00028553726 -0.00065597718 -0.00050456387 0.00030392927 -10.218437 0 100286 -10.218437 -10.218437 1.9356547e-05 -1.9625078e-06 -5.8684016e-07 6.0618988e-05 -10.218437 0 Loop time of 28.9084 on 1 procs for 704 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2176330358 -10.2184372056 -10.2184372056 Force two-norm initial, final = 0.11978 3.60726e-07 Force max component initial, final = 0.11717 1.58829e-07 Final line search alpha, max atom move = 0.5 7.94145e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.201 | 28.201 | 28.201 | 0.0 | 97.55 Neigh | 0.18423 | 0.18423 | 0.18423 | 0.0 | 0.64 Comm | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.53 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.3697 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 1196.87 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 : 100286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100286 -10.21227 -10.21227 12.419812 -1.7516534 -0.01894195 39.03003 -10.21227 0 100300 -10.212765 -10.212765 0.12881165 -5.6972725 3.8240609 2.2596466 -10.212765 0 100400 -10.212877 -10.212877 -0.77010654 -1.1642119 -0.76482244 -0.38128525 -10.212877 0 100500 -10.212881 -10.212881 -0.27586827 -0.35927995 -0.020750451 -0.4475744 -10.212881 0 100600 -10.212882 -10.212882 0.1741155 0.23049324 0.30578832 -0.013935048 -10.212882 0 100700 -10.212884 -10.212884 -0.0020635363 -0.049964364 0.0089329168 0.034840838 -10.212884 0 100800 -10.212884 -10.212884 -0.0070785369 -0.013237395 -0.0080494262 5.12105e-05 -10.212884 0 100900 -10.212884 -10.212884 -0.00010386831 -0.00013676616 0.0001923003 -0.00036713907 -10.212884 0 100998 -10.212884 -10.212884 6.3596267e-05 5.3039773e-05 6.9931764e-05 6.7817265e-05 -10.212884 0 Loop time of 29.4194 on 1 procs for 712 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2122695336 -10.2128838208 -10.2128838208 Force two-norm initial, final = 0.104598 4.50228e-07 Force max component initial, final = 0.102322 1.83415e-07 Final line search alpha, max atom move = 0.5 9.17075e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.631 | 28.631 | 28.631 | 0.0 | 97.32 Neigh | 0.10426 | 0.10426 | 0.10426 | 0.0 | 0.35 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 0.61 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 0.5025 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138761 ave 138761 max 138761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138761 Ave neighs/atom = 1196.22 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 : 100998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100998 -10.207782 -10.207782 10.40084 -1.945442 0.06772164 33.080239 -10.207782 0 101000 -10.20781 -10.20781 -0.11460386 1.7128494 1.7694321 -3.826093 -10.20781 0 101100 -10.208226 -10.208226 0.00031575891 -0.43119687 0.56954928 -0.13740513 -10.208226 0 101200 -10.208227 -10.208227 0.07606323 0.094837321 0.064499351 0.068853017 -10.208227 0 101300 -10.208227 -10.208227 -0.010683478 0.023760843 -0.02065027 -0.035161008 -10.208227 0 101400 -10.208227 -10.208227 -0.0085005681 -0.012712646 -0.0091832868 -0.0036057721 -10.208227 0 101500 -10.208227 -10.208227 -0.00030854141 -0.000330365 -0.00025115452 -0.00034410472 -10.208227 0 101518 -10.208227 -10.208227 9.4694158e-05 -0.00030496286 3.8657559e-06 0.00058517958 -10.208227 0 Loop time of 21.8318 on 1 procs for 520 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2077819334 -10.208227318 -10.208227318 Force two-norm initial, final = 0.0887161 1.7483e-06 Force max component initial, final = 0.0867667 1.53488e-06 Final line search alpha, max atom move = 1 1.53488e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.253 | 21.253 | 21.253 | 0.0 | 97.35 Neigh | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.55 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.68 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.01 Other | | 0.3085 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 1197.5 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 : 101518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101518 -10.204122 -10.204122 8.4599498 -1.8993039 0.10046378 27.17869 -10.204122 0 101600 -10.204424 -10.204424 0.18160828 -0.15178437 0.46724011 0.22936912 -10.204424 0 101700 -10.204426 -10.204426 -0.057017422 -0.039854885 -0.046356456 -0.084840927 -10.204426 0 101800 -10.204426 -10.204426 0.00053074893 -0.021555363 0.025494015 -0.0023464046 -10.204426 0 101900 -10.204426 -10.204426 -0.049204398 -0.040756632 -0.092591122 -0.014265441 -10.204426 0 102000 -10.204426 -10.204426 -0.0042167879 -0.0084005572 -0.00054729933 -0.0037025071 -10.204426 0 102100 -10.204426 -10.204426 -0.00055796903 -0.00033722566 -0.00053848446 -0.00079819697 -10.204426 0 102200 -10.204426 -10.204426 -0.00097468224 0.00097016658 -0.0020059062 -0.0018883071 -10.204426 0 102300 -10.204426 -10.204426 0.00016323779 0.00012840544 -1.7012958e-06 0.00036300924 -10.204426 0 102325 -10.204426 -10.204426 -8.3402506e-05 0.00026597513 -0.00035606533 -0.00016011732 -10.204426 0 Loop time of 33.9406 on 1 procs for 807 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2041216663 -10.2044263779 -10.2044263779 Force two-norm initial, final = 0.0729429 1.43528e-06 Force max component initial, final = 0.0713181 9.34634e-07 Final line search alpha, max atom move = 1 9.34634e-07 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.922 | 32.922 | 32.922 | 0.0 | 97.00 Neigh | 0.055008 | 0.055008 | 0.055008 | 0.0 | 0.16 Comm | 0.29698 | 0.29698 | 0.29698 | 0.0 | 0.87 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.01 Other | | 0.6632 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138769 ave 138769 max 138769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138769 Ave neighs/atom = 1196.28 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 : 102325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102325 -10.201243 -10.201243 6.629227 -1.6727369 0.1116045 21.448814 -10.201243 0 102400 -10.201435 -10.201435 0.023719605 -0.033225992 0.16304973 -0.058664924 -10.201435 0 102500 -10.201436 -10.201436 0.044952181 0.061757919 0.00016473334 0.07293389 -10.201436 0 102600 -10.201436 -10.201436 -0.0083328888 0.10574773 -0.028419906 -0.10232649 -10.201436 0 102700 -10.201436 -10.201436 -0.0091143268 -0.01199779 -0.003785795 -0.011559395 -10.201436 0 102800 -10.201436 -10.201436 -0.0040081799 -0.0084760818 -0.0086384668 0.0050900089 -10.201436 0 102900 -10.201436 -10.201436 -0.000178566 -0.00020832282 -0.00028631506 -4.1060116e-05 -10.201436 0 103000 -10.201436 -10.201436 -1.3519119e-06 -1.2955586e-06 -2.0219739e-06 -7.3820334e-07 -10.201436 0 103031 -10.201436 -10.201436 1.5642343e-10 1.194229e-09 -3.3184491e-09 2.5934904e-09 -10.201436 0 Loop time of 29.8473 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2012433635 -10.2014359883 -10.2014359883 Force two-norm initial, final = 0.0576026 2.41259e-09 Force max component initial, final = 0.056303 4.97812e-10 Final line search alpha, max atom move = 0.5 2.48906e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 96.87 Neigh | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.21 Comm | 0.34866 | 0.34866 | 0.34866 | 0.0 | 1.17 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0025759 | 0.0025759 | 0.0025759 | 0.0 | 0.01 Other | | 0.5194 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138777 ave 138777 max 138777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138777 Ave neighs/atom = 1196.35 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 : 103031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103031 -10.199104 -10.199104 4.8903007 -1.3421822 0.084041108 15.929043 -10.199104 0 103100 -10.199206 -10.199206 -0.30005984 -0.47347433 0.30235587 -0.72906106 -10.199206 0 103200 -10.19921 -10.19921 0.35397737 0.29563998 0.61268435 0.15360778 -10.19921 0 103300 -10.199211 -10.199211 -0.1001846 -0.23669554 0.0060893369 -0.069947591 -10.199211 0 103400 -10.199212 -10.199212 -0.03040436 -0.051199507 -0.01846737 -0.021546203 -10.199212 0 103500 -10.199212 -10.199212 -0.0016891954 -0.0024701529 -0.010481225 0.0078837919 -10.199212 0 103600 -10.199212 -10.199212 0.0043720098 0.0024633233 0.0068814582 0.0037712479 -10.199212 0 103673 -10.199212 -10.199212 0.00070698491 0.00072957605 0.0005877001 0.00080367859 -10.199212 0 Loop time of 27.2138 on 1 procs for 642 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1991039581 -10.1992122913 -10.1992122913 Force two-norm initial, final = 0.0428049 3.3942e-06 Force max component initial, final = 0.0418259 2.11028e-06 Final line search alpha, max atom move = 1 2.11028e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.323 | 26.323 | 26.323 | 0.0 | 96.73 Neigh | 0.06304 | 0.06304 | 0.06304 | 0.0 | 0.23 Comm | 0.34012 | 0.34012 | 0.34012 | 0.0 | 1.25 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0023031 | 0.0023031 | 0.0023031 | 0.0 | 0.01 Other | | 0.485 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 1196.7 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 : 103673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103673 -10.197672 -10.197672 3.2580532 -0.92056394 0.053718452 10.641005 -10.197672 0 103700 -10.197717 -10.197717 0.11074738 0.11816054 0.010840289 0.20324132 -10.197717 0 103800 -10.197721 -10.197721 -0.037107127 -0.018630363 -0.026620925 -0.066070095 -10.197721 0 103900 -10.197721 -10.197721 -0.030625444 -0.031584415 -0.065356224 0.0050643072 -10.197721 0 104000 -10.197721 -10.197721 -0.064949946 -0.044225718 -0.078521852 -0.072102267 -10.197721 0 104100 -10.197721 -10.197721 0.0049748081 0.0032845676 0.00042173388 0.011218123 -10.197721 0 104200 -10.197721 -10.197721 4.3671819e-05 0.00028410713 -1.1825201e-05 -0.00014126647 -10.197721 0 104300 -10.197721 -10.197721 -0.00012925396 -0.00010433752 -0.00010033657 -0.00018308779 -10.197721 0 104384 -10.197721 -10.197721 -3.4979162e-09 -1.3527901e-06 8.4437895e-07 4.9791744e-07 -10.197721 0 Loop time of 30.5359 on 1 procs for 711 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1976715314 -10.1977210773 -10.1977210773 Force two-norm initial, final = 0.0286057 6.08098e-09 Force max component initial, final = 0.0279469 3.55346e-09 Final line search alpha, max atom move = 0.5 1.77673e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.488 | 29.488 | 29.488 | 0.0 | 96.57 Neigh | 0.020302 | 0.020302 | 0.020302 | 0.0 | 0.07 Comm | 0.40355 | 0.40355 | 0.40355 | 0.0 | 1.32 Output | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.00 Modify | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.01 Other | | 0.6202 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138796 ave 138796 max 138796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138796 Ave neighs/atom = 1196.52 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104384 -10.196924 -10.196924 1.6790029 -0.50065656 0.0070208812 5.5306445 -10.196924 0 104400 -10.196935 -10.196935 0.27104135 0.041172776 0.22705423 0.54489705 -10.196935 0 104500 -10.196937 -10.196937 -0.13409913 -0.022526109 -0.23673528 -0.14303601 -10.196937 0 104600 -10.196938 -10.196938 -0.061481523 0.029375033 -0.05357559 -0.16024401 -10.196938 0 104700 -10.196938 -10.196938 -0.0060814532 0.038781248 -0.062281899 0.0052562913 -10.196938 0 104800 -10.196938 -10.196938 -0.000241926 0.011806127 0.019760675 -0.03229258 -10.196938 0 104900 -10.196938 -10.196938 -0.0015445741 0.004335118 -0.0031012298 -0.0058676106 -10.196938 0 105000 -10.196938 -10.196938 -0.0016527221 -0.0023568193 -0.0039401914 0.0013388443 -10.196938 0 105100 -10.196938 -10.196938 -2.3206468e-05 1.4105258e-05 0.00032318631 -0.00040691098 -10.196938 0 105200 -10.196938 -10.196938 3.0161116e-05 5.5335433e-05 9.5684259e-05 -6.0536344e-05 -10.196938 0 105300 -10.196938 -10.196938 4.7728544e-07 4.7575219e-07 5.1165405e-07 4.4445008e-07 -10.196938 0 105400 -10.196938 -10.196938 6.1786001e-08 -8.8100039e-08 2.2929696e-08 2.5052835e-07 -10.196938 0 105456 -10.196938 -10.196938 3.4924093e-08 2.9411085e-08 2.2049782e-08 5.3311413e-08 -10.196938 0 Loop time of 45.9945 on 1 procs for 1072 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 = -10.1969240367 -10.1969382972 -10.1969382972 Force two-norm initial, final = 0.0148872 1.70434e-10 Force max component initial, final = 0.0145275 1.40035e-10 Final line search alpha, max atom move = 1 1.40035e-10 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.608 | 44.608 | 44.608 | 0.0 | 96.99 Neigh | 0.0091228 | 0.0091228 | 0.0091228 | 0.0 | 0.02 Comm | 0.44415 | 0.44415 | 0.44415 | 0.0 | 0.97 Output | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.00 Modify | 0.0042608 | 0.0042608 | 0.0042608 | 0.0 | 0.01 Other | | 0.9279 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105456 -10.19685 -10.19685 0.19200719 -0.033036815 -0.0095402395 0.61859862 -10.19685 0 105500 -10.196851 -10.196851 0.0046067317 0.011514343 0.011547796 -0.009241944 -10.196851 0 105600 -10.196851 -10.196851 0.0014090057 -0.0029717102 0.0045557553 0.002642972 -10.196851 0 105700 -10.196851 -10.196851 0.00030646374 -0.00043397914 0.00090522404 0.00044814631 -10.196851 0 105800 -10.196851 -10.196851 0.00026171929 0.00037792472 0.0014567024 -0.0010494692 -10.196851 0 105828 -10.196851 -10.196851 -7.2703022e-06 -6.6401152e-07 5.7682469e-06 -2.6915142e-05 -10.196851 0 Loop time of 11.6338 on 1 procs for 372 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1968499051 -10.1968509063 -10.1968509063 Force two-norm initial, final = 0.00180479 2.78105e-07 Force max component initial, final = 0.00162502 7.07046e-08 Final line search alpha, max atom move = 0.5 3.53523e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.34 | 11.34 | 11.34 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080248 | 0.080248 | 0.080248 | 0.0 | 0.69 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.01 Other | | 0.2116 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105828 -10.197449 -10.197449 -1.2602901 0.40259991 -0.03353883 -4.1499315 -10.197449 0 105900 -10.197457 -10.197457 0.15379661 0.089090494 0.065698162 0.30660118 -10.197457 0 106000 -10.197457 -10.197457 -0.012376345 -0.14426856 -0.0645036 0.17164312 -10.197457 0 106100 -10.197457 -10.197457 -0.0065657941 -0.065757454 0.025686888 0.020373184 -10.197457 0 106200 -10.197457 -10.197457 0.051322819 0.095670553 0.048361745 0.0099361579 -10.197457 0 106300 -10.197457 -10.197457 -0.0033523686 -0.010687068 -0.0030160582 0.0036460206 -10.197457 0 106400 -10.197457 -10.197457 -0.0042117392 0.0049110422 -0.0055744611 -0.011971799 -10.197457 0 106500 -10.197457 -10.197457 0.00053349517 0.00018208082 0.00058562761 0.00083277707 -10.197457 0 106544 -10.197457 -10.197457 1.6422555e-05 -5.7862248e-05 5.2129031e-05 5.5000883e-05 -10.197457 0 Loop time of 20.7488 on 1 procs for 716 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1974487439 -10.1974574444 -10.1974574444 Force two-norm initial, final = 0.0111866 2.90776e-07 Force max component initial, final = 0.0109017 1.51992e-07 Final line search alpha, max atom move = 0.5 7.59961e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.081 | 20.081 | 20.081 | 0.0 | 96.78 Neigh | 0.01308 | 0.01308 | 0.01308 | 0.0 | 0.06 Comm | 0.22532 | 0.22532 | 0.22532 | 0.0 | 1.09 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0025315 | 0.0025315 | 0.0025315 | 0.0 | 0.01 Other | | 0.426 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138796 ave 138796 max 138796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138796 Ave neighs/atom = 1196.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106544 -10.198731 -10.198731 -2.7299236 0.76737787 -0.080402241 -8.8767463 -10.198731 0 106600 -10.198765 -10.198765 -0.38420991 -0.28276909 -0.56458688 -0.30527375 -10.198765 0 106700 -10.198768 -10.198768 -0.036521837 -0.075591875 -0.036667765 0.0026941289 -10.198768 0 106800 -10.198768 -10.198768 0.0084654437 0.012656251 0.0073287272 0.0054113534 -10.198768 0 106900 -10.198768 -10.198768 -3.1138236e-05 0.00039730666 0.00045230201 -0.00094302338 -10.198768 0 107000 -10.198768 -10.198768 -0.00016500384 -0.00086120069 0.00065331832 -0.00028712915 -10.198768 0 107100 -10.198768 -10.198768 0.00012790901 -2.2086706e-07 0.00057628643 -0.00019233853 -10.198768 0 107200 -10.198768 -10.198768 0.00028503645 0.00028462658 0.00035829354 0.00021218924 -10.198768 0 107250 -10.198768 -10.198768 -1.7277809e-07 4.6138705e-08 -4.0270901e-07 -1.6176397e-07 -10.198768 0 Loop time of 28.2374 on 1 procs for 706 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.198730526 -10.1987676856 -10.1987676856 Force two-norm initial, final = 0.0238636 1.59433e-07 Force max component initial, final = 0.0233175 4.00457e-08 Final line search alpha, max atom move = 0.5 2.00229e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 96.72 Neigh | 0.013998 | 0.013998 | 0.013998 | 0.0 | 0.05 Comm | 0.29975 | 0.29975 | 0.29975 | 0.0 | 1.06 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0029061 | 0.0029061 | 0.0029061 | 0.0 | 0.01 Other | | 0.6098 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 1196.7 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107250 -10.200717 -10.200717 -4.1345703 1.1632885 -0.094689422 -13.47231 -10.200717 0 107300 -10.200801 -10.200801 -0.57909763 0.0052787834 -0.14288336 -1.5996883 -10.200801 0 107400 -10.200803 -10.200803 -0.00018113937 -0.0073399856 -0.012654335 0.019450903 -10.200803 0 107500 -10.200803 -10.200803 0.0142492 0.024897294 0.024753586 -0.0069032798 -10.200803 0 107600 -10.200803 -10.200803 -0.0024340792 0.0024979861 0.0054569079 -0.015257132 -10.200803 0 107700 -10.200803 -10.200803 -0.00011251786 -0.00020363302 0.00017179016 -0.0003057107 -10.200803 0 107759 -10.200803 -10.200803 -4.7309986e-05 -3.5022757e-05 -0.00016276988 5.5862676e-05 -10.200803 0 Loop time of 22.3516 on 1 procs for 509 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2007165935 -10.2008029446 -10.2008029446 Force two-norm initial, final = 0.0362098 4.72141e-07 Force max component initial, final = 0.0353845 4.2743e-07 Final line search alpha, max atom move = 1 4.2743e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.515 | 21.515 | 21.515 | 0.0 | 96.26 Neigh | 0.063144 | 0.063144 | 0.063144 | 0.0 | 0.28 Comm | 0.31342 | 0.31342 | 0.31342 | 0.0 | 1.40 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.01 Other | | 0.4576 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 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 : 107759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107759 -10.203439 -10.203439 -5.5733323 1.4153228 -0.13487202 -18.000448 -10.203439 0 107800 -10.203587 -10.203587 -0.1995912 -0.15174246 -0.12540351 -0.32162761 -10.203587 0 107900 -10.203595 -10.203595 -0.075902638 0.09397389 -0.10443863 -0.21724318 -10.203595 0 108000 -10.203595 -10.203595 -0.022327379 -0.12530025 0.027560499 0.030757612 -10.203595 0 108100 -10.203595 -10.203595 -0.018793222 -0.0001582999 -0.043726479 -0.012494887 -10.203595 0 108200 -10.203595 -10.203595 -0.0031511893 -0.0052220725 -0.0026030701 -0.0016284254 -10.203595 0 108300 -10.203595 -10.203595 0.0013541731 0.001822868 0.0012723415 0.00096730987 -10.203595 0 108400 -10.203595 -10.203595 -0.0010020217 -0.0022968728 -0.00073580504 2.6612737e-05 -10.203595 0 108471 -10.203595 -10.203595 -4.288755e-05 -4.5447365e-05 -5.0054558e-05 -3.3160727e-05 -10.203595 0 Loop time of 30.9929 on 1 procs for 712 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2034385121 -10.2035954706 -10.2035954706 Force two-norm initial, final = 0.0483481 9.11254e-07 Force max component initial, final = 0.0472678 2.12659e-07 Final line search alpha, max atom move = 0.5 1.0633e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.795 | 29.795 | 29.795 | 0.0 | 96.14 Neigh | 0.062715 | 0.062715 | 0.062715 | 0.0 | 0.20 Comm | 0.41462 | 0.41462 | 0.41462 | 0.0 | 1.34 Output | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.00 Modify | 0.0030725 | 0.0030725 | 0.0030725 | 0.0 | 0.01 Other | | 0.7165 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 1196.92 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 : 108471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108471 -10.206936 -10.206936 -7.0495616 1.5452995 -0.14209738 -22.551887 -10.206936 0 108500 -10.207161 -10.207161 0.17671354 2.0253407 -3.3469838 1.8517838 -10.207161 0 108600 -10.207184 -10.207184 0.708487 0.314854 0.64215829 1.1684487 -10.207184 0 108700 -10.207186 -10.207186 0.187005 0.21877005 0.14289066 0.19935427 -10.207186 0 108800 -10.207186 -10.207186 0.019112909 -0.050715511 0.0013222241 0.10673201 -10.207186 0 108900 -10.207186 -10.207186 0.020899679 0.064082376 0.0035481891 -0.0049315288 -10.207186 0 109000 -10.207186 -10.207186 -0.0017262651 -0.0058681516 0.0010390472 -0.00034969087 -10.207186 0 109100 -10.207186 -10.207186 -0.00086254315 -0.00076854956 -0.00078389525 -0.0010351846 -10.207186 0 109197 -10.207186 -10.207186 1.5968286e-07 3.8483202e-07 3.3687324e-09 9.0847837e-08 -10.207186 0 Loop time of 28.4148 on 1 procs for 726 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.206936384 -10.2071864623 -10.2071864623 Force two-norm initial, final = 0.0605193 1.19874e-08 Force max component initial, final = 0.0592034 2.64875e-09 Final line search alpha, max atom move = 0.5 1.32437e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.555 | 27.555 | 27.555 | 0.0 | 96.97 Neigh | 0.030454 | 0.030454 | 0.030454 | 0.0 | 0.11 Comm | 0.30299 | 0.30299 | 0.30299 | 0.0 | 1.07 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.00 Modify | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.01 Other | | 0.5231 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109197 -10.211256 -10.211256 -8.5192467 1.554852 -0.12033123 -26.992261 -10.211256 0 109200 -10.211284 -10.211284 2.4896959 -6.8602292 -3.3802875 17.709605 -10.211284 0 109300 -10.211621 -10.211621 -0.041104745 -0.10534377 0.02837952 -0.046349982 -10.211621 0 109400 -10.211621 -10.211621 -0.043174493 0.033392352 -0.13151801 -0.031397819 -10.211621 0 109500 -10.211621 -10.211621 -0.0087507653 0.011380224 -0.017665198 -0.019967321 -10.211621 0 109600 -10.211621 -10.211621 0.001503743 0.0011731177 0.0034573864 -0.00011927506 -10.211621 0 109700 -10.211621 -10.211621 -6.7213222e-05 -0.00034894113 -4.7825752e-05 0.00019512721 -10.211621 0 109800 -10.211621 -10.211621 -0.00058777098 -0.00027659816 0.00015456343 -0.0016412782 -10.211621 0 109900 -10.211621 -10.211621 -4.2103667e-06 -7.4104534e-06 -1.5461114e-05 1.0240467e-05 -10.211621 0 109903 -10.211621 -10.211621 -4.9960395e-07 -5.9893678e-07 -4.7530778e-07 -4.2456729e-07 -10.211621 0 Loop time of 27.2996 on 1 procs for 706 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2112557913 -10.2116213717 -10.2116213717 Force two-norm initial, final = 0.072382 8.21886e-08 Force max component initial, final = 0.0708359 1.98051e-08 Final line search alpha, max atom move = 0.5 9.90254e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.369 | 26.369 | 26.369 | 0.0 | 96.59 Neigh | 0.066962 | 0.066962 | 0.066962 | 0.0 | 0.25 Comm | 0.32811 | 0.32811 | 0.32811 | 0.0 | 1.20 Output | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.00 Modify | 0.0030365 | 0.0030365 | 0.0030365 | 0.0 | 0.01 Other | | 0.5322 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 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 : 109903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109903 -10.216441 -10.216441 -9.9735051 1.4056594 -0.059653366 -31.266522 -10.216441 0 110000 -10.21693 -10.21693 -0.12497585 -0.93731422 -0.018056725 0.58044338 -10.21693 0 110100 -10.216938 -10.216938 -0.055893887 -0.28469988 -0.44582322 0.56284144 -10.216938 0 110200 -10.21694 -10.21694 0.47911423 0.70559087 0.10398099 0.62777084 -10.21694 0 110300 -10.216943 -10.216943 -0.032057428 -0.091654253 -0.044353396 0.039835365 -10.216943 0 110400 -10.216943 -10.216943 0.018693629 0.020376337 0.029443585 0.0062609653 -10.216943 0 110500 -10.216943 -10.216943 -0.00026981508 -0.0014939038 0.0012034607 -0.00051900208 -10.216943 0 110585 -10.216943 -10.216943 -3.5277651e-06 1.2895202e-05 -1.6606374e-05 -6.872123e-06 -10.216943 0 Loop time of 21.6722 on 1 procs for 682 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 = -10.2164408612 -10.216943156 -10.216943156 Force two-norm initial, final = 0.0837906 1.24253e-07 Force max component initial, final = 0.0820189 4.35436e-08 Final line search alpha, max atom move = 1 4.35436e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.93 | 20.93 | 20.93 | 0.0 | 96.57 Neigh | 0.073218 | 0.073218 | 0.073218 | 0.0 | 0.34 Comm | 0.27129 | 0.27129 | 0.27129 | 0.0 | 1.25 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.00 Modify | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.07 Other | | 0.3828 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138824 ave 138824 max 138824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138824 Ave neighs/atom = 1196.76 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 : 110585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110585 -10.222522 -10.222522 -11.407392 1.0409997 0.047002644 -35.310177 -10.222522 0 110600 -10.223072 -10.223072 0.89519783 0.40779957 -1.5038548 3.7816487 -10.223072 0 110700 -10.223171 -10.223171 -0.12296531 -0.27204383 0.92061332 -1.0174654 -10.223171 0 110800 -10.223177 -10.223177 0.0099246836 0.022937234 0.0088225248 -0.0019857083 -10.223177 0 110900 -10.223177 -10.223177 -0.010128625 0.024227696 0.015296685 -0.069910256 -10.223177 0 111000 -10.223177 -10.223177 -0.012527148 -0.0060783826 -0.019516279 -0.011986784 -10.223177 0 111100 -10.223177 -10.223177 -0.00068943202 -0.0004788694 -0.00028041112 -0.0013090155 -10.223177 0 111200 -10.223177 -10.223177 -8.8501146e-06 3.1851979e-06 -4.0503503e-05 1.0767961e-05 -10.223177 0 111296 -10.223177 -10.223177 -1.8718025e-09 3.9367144e-07 -4.1472952e-07 1.5442668e-08 -10.223177 0 Loop time of 24.08 on 1 procs for 711 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2225215432 -10.2231771752 -10.2231771752 Force two-norm initial, final = 0.0945733 1.83743e-09 Force max component initial, final = 0.0925818 1.08688e-09 Final line search alpha, max atom move = 0.5 5.43441e-10 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.163 | 23.163 | 23.163 | 0.0 | 96.19 Neigh | 0.07941 | 0.07941 | 0.07941 | 0.0 | 0.33 Comm | 0.28406 | 0.28406 | 0.28406 | 0.0 | 1.18 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.00 Modify | 0.014781 | 0.014781 | 0.014781 | 0.0 | 0.06 Other | | 0.5378 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 1197.41 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 : 111296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111296 -10.229491 -10.229491 -12.733537 0.3885405 0.26067742 -38.849828 -10.229491 0 111300 -10.229867 -10.229867 -1.0100212 14.622371 27.289001 -44.941436 -10.229867 0 111400 -10.230291 -10.230291 0.46002716 -1.3897286 0.65091681 2.1188932 -10.230291 0 111500 -10.230301 -10.230301 -0.16247883 0.12442313 -0.52310177 -0.088757837 -10.230301 0 111600 -10.230304 -10.230304 -0.11012635 -0.010613702 -0.48530748 0.16554212 -10.230304 0 111700 -10.230305 -10.230305 -0.070830598 -0.16182769 -0.038899896 -0.011764206 -10.230305 0 111800 -10.230305 -10.230305 -0.018581866 -0.028040249 0.010926799 -0.038632147 -10.230305 0 111900 -10.230305 -10.230305 0.0045291487 0.0014164511 0.0071282331 0.005042762 -10.230305 0 112000 -10.230305 -10.230305 0.00029039202 -0.0031285553 -0.002884482 0.0068842135 -10.230305 0 112100 -10.230305 -10.230305 -0.00032541305 0.00058675899 0.00020006304 -0.0017630612 -10.230305 0 112200 -10.230305 -10.230305 -0.00020733623 -0.00039723209 -0.00036600356 0.00014122696 -10.230305 0 112300 -10.230305 -10.230305 5.9732868e-06 4.7974348e-06 5.9288734e-06 7.1935521e-06 -10.230305 0 112363 -10.230305 -10.230305 -1.1524765e-08 -4.0276899e-08 2.8135326e-08 -2.2432721e-08 -10.230305 0 Loop time of 37.3092 on 1 procs for 1067 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2294907952 -10.2303050492 -10.2303050492 Force two-norm initial, final = 0.104022 1.21968e-09 Force max component initial, final = 0.101808 2.78958e-10 Final line search alpha, max atom move = 0.5 1.39479e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.199 | 36.199 | 36.199 | 0.0 | 97.03 Neigh | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.32 Comm | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.95 Output | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.00 Modify | 0.0035493 | 0.0035493 | 0.0035493 | 0.0 | 0.01 Other | | 0.6308 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138978 ave 138978 max 138978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138978 Ave neighs/atom = 1198.09 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 : 112363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112363 -10.237266 -10.237266 -13.85297 -0.65351426 0.66377286 -41.569169 -10.237266 0 112400 -10.238169 -10.238169 0.98563863 -0.71879222 2.8690334 0.80667466 -10.238169 0 112500 -10.238218 -10.238218 0.20546706 -0.57913926 1.0708376 0.12470285 -10.238218 0 112600 -10.23822 -10.23822 0.32939429 0.40812855 0.48086236 0.099191955 -10.23822 0 112700 -10.23822 -10.23822 -0.050933538 0.064995544 -0.15766468 -0.060131477 -10.23822 0 112800 -10.23822 -10.23822 0.016554454 -0.0026022222 0.038831633 0.013433952 -10.23822 0 112900 -10.23822 -10.23822 -0.00081624187 -0.0010861669 -0.0002005435 -0.0011620152 -10.23822 0 113000 -10.23822 -10.23822 -3.0752163e-06 -1.8346744e-06 -4.019836e-06 -3.3711387e-06 -10.23822 0 113100 -10.23822 -10.23822 -2.6352664e-08 -1.4441252e-07 9.4343256e-08 -2.8988723e-08 -10.23822 0 113200 -10.23822 -10.23822 3.6666459e-08 -7.1078343e-09 8.0964545e-08 3.6142667e-08 -10.23822 0 113300 -10.23822 -10.23822 -1.3506592e-10 -2.8605774e-10 1.025905e-11 -1.2939906e-10 -10.23822 0 113309 -10.23822 -10.23822 7.3154986e-11 -4.810529e-10 -8.9490156e-10 1.5954194e-09 -10.23822 0 Loop time of 37.4278 on 1 procs for 946 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2372658389 -10.2382204292 -10.2382204292 Force two-norm initial, final = 0.111327 4.97734e-12 Force max component initial, final = 0.10887 4.17862e-12 Final line search alpha, max atom move = 1 4.17862e-12 Iterations, force evaluations = 946 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.473 | 36.473 | 36.473 | 0.0 | 97.45 Neigh | 0.070903 | 0.070903 | 0.070903 | 0.0 | 0.19 Comm | 0.30381 | 0.30381 | 0.30381 | 0.0 | 0.81 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.01 Other | | 0.5771 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139015 ave 139015 max 139015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139015 Ave neighs/atom = 1198.41 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 : 113309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113309 -10.245626 -10.245626 -14.547016 -2.1217489 1.2833545 -42.802653 -10.245626 0 113400 -10.246647 -10.246647 -0.68080193 -1.0039466 -1.2249639 0.18650472 -10.246647 0 113500 -10.246659 -10.246659 -0.25563874 -0.27426502 -0.32217766 -0.17047354 -10.246659 0 113600 -10.246661 -10.246661 0.12354016 0.12810538 0.29558474 -0.053069625 -10.246661 0 113700 -10.246663 -10.246663 0.030118803 -0.020429481 0.077244488 0.033541404 -10.246663 0 113800 -10.246663 -10.246663 -0.00018667434 -0.0090298859 0.0082382519 0.00023161101 -10.246663 0 113900 -10.246663 -10.246663 -0.01001158 -0.035377281 -0.00329082 0.0086333613 -10.246663 0 114000 -10.246663 -10.246663 -0.00054070896 -0.0022833444 0.0016496286 -0.00098841109 -10.246663 0 114100 -10.246663 -10.246663 0.0007054867 0.0015213677 0.00019957385 0.00039551853 -10.246663 0 114200 -10.246663 -10.246663 0.0001517356 0.00030860783 0.0001136934 3.2905572e-05 -10.246663 0 114300 -10.246663 -10.246663 1.5634622e-05 4.3439797e-05 5.6891496e-07 2.8951548e-06 -10.246663 0 114338 -10.246663 -10.246663 2.9597197e-06 -2.3647285e-05 -2.1479758e-05 5.4006202e-05 -10.246663 0 Loop time of 35.0159 on 1 procs for 1029 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2456261758 -10.2466628589 -10.2466628589 Force two-norm initial, final = 0.114802 1.65742e-07 Force max component initial, final = 0.11203 1.41365e-07 Final line search alpha, max atom move = 1 1.41365e-07 Iterations, force evaluations = 1029 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.88 | 33.88 | 33.88 | 0.0 | 96.76 Neigh | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.43 Comm | 0.27321 | 0.27321 | 0.27321 | 0.0 | 0.78 Output | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.00 Modify | 0.0030818 | 0.0030818 | 0.0030818 | 0.0 | 0.01 Other | | 0.7086 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 114338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114338 -10.254129 -10.254129 -14.494718 -3.9989896 2.3131802 -41.798345 -10.254129 0 114400 -10.255108 -10.255108 0.64231955 2.4485415 -2.4762344 1.9546516 -10.255108 0 114500 -10.255134 -10.255134 -0.070708683 -0.15242222 -0.13634574 0.076641907 -10.255134 0 114600 -10.255134 -10.255134 0.068203322 0.10890621 0.15852028 -0.062816518 -10.255134 0 114700 -10.255135 -10.255135 0.0012196622 0.072713899 -0.037219509 -0.031835403 -10.255135 0 114800 -10.255135 -10.255135 0.0014471442 0.0030144205 -0.012103323 0.013430335 -10.255135 0 114900 -10.255135 -10.255135 -2.1783914e-05 -0.00038383159 0.00095667926 -0.00063819941 -10.255135 0 115000 -10.255135 -10.255135 0.0013136926 0.00029043891 0.0016858444 0.0019647944 -10.255135 0 115100 -10.255135 -10.255135 5.4332893e-05 0.00015902419 -5.6405912e-05 6.0380397e-05 -10.255135 0 115200 -10.255135 -10.255135 5.7154356e-06 -1.2093311e-05 1.2192414e-05 1.7047203e-05 -10.255135 0 115300 -10.255135 -10.255135 -1.4293187e-06 -5.6019569e-06 9.2272206e-07 3.9127875e-07 -10.255135 0 115395 -10.255135 -10.255135 -3.3207311e-10 2.6917851e-10 1.2024659e-09 -2.4678637e-09 -10.255135 0 Loop time of 30.57 on 1 procs for 1057 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2541289365 -10.2551345938 -10.2551345938 Force two-norm initial, final = 0.112593 5.06067e-11 Force max component initial, final = 0.109333 1.07359e-11 Final line search alpha, max atom move = 0.5 5.36793e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.807 | 29.807 | 29.807 | 0.0 | 97.50 Neigh | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.43 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.53 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.05 Other | | 0.456 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139226 ave 139226 max 139226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139226 Ave neighs/atom = 1200.22 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 : 115395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115395 -10.26204 -10.26204 -13.20286 -6.1032662 3.8409719 -37.346284 -10.26204 0 115400 -10.262554 -10.262554 10.83346 26.614776 19.198022 -13.312419 -10.262554 0 115500 -10.262848 -10.262848 0.27142959 0.35626989 0.36264425 0.095374628 -10.262848 0 115600 -10.262854 -10.262854 0.24321593 0.47543319 0.11745051 0.13676408 -10.262854 0 115700 -10.262855 -10.262855 0.20441551 0.38440717 0.11339456 0.11544481 -10.262855 0 115800 -10.262855 -10.262855 0.0024878713 -0.008933039 0.011515125 0.0048815278 -10.262855 0 115900 -10.262855 -10.262855 0.00055986513 0.0037956659 -0.0015283523 -0.00058771814 -10.262855 0 116000 -10.262855 -10.262855 0.00097469341 -0.0033108129 0.0054683426 0.00076655053 -10.262855 0 116100 -10.262855 -10.262855 5.0667443e-06 3.2093402e-06 5.7448866e-06 6.2460061e-06 -10.262855 0 116184 -10.262855 -10.262855 9.8964759e-06 -1.6660813e-06 -1.8195787e-05 4.9551296e-05 -10.262855 0 Loop time of 20.6234 on 1 procs for 789 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 = -10.2620397741 -10.262855145 -10.262855145 Force two-norm initial, final = 0.101816 1.76409e-07 Force max component initial, final = 0.0976294 1.29551e-07 Final line search alpha, max atom move = 1 1.29551e-07 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 97.14 Neigh | 0.082248 | 0.082248 | 0.082248 | 0.0 | 0.40 Comm | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.81 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.01 Other | | 0.3389 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 116184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116184 -10.268369 -10.268369 -10.449351 -8.2255881 5.8271169 -28.94958 -10.268369 0 116200 -10.268792 -10.268792 4.8899505 0.22545443 6.7961706 7.6482265 -10.268792 0 116300 -10.268856 -10.268856 0.15969571 0.15086892 0.051495774 0.27672243 -10.268856 0 116400 -10.268859 -10.268859 -0.27232524 -0.25101219 -0.47151599 -0.094447537 -10.268859 0 116500 -10.26886 -10.26886 -0.49429611 -0.46281556 -0.64944902 -0.37062375 -10.26886 0 116600 -10.268862 -10.268862 -0.2183768 -0.12991967 -0.29706186 -0.22814887 -10.268862 0 116700 -10.268862 -10.268862 0.00022534448 -0.028672914 0.026342841 0.0030061066 -10.268862 0 116800 -10.268862 -10.268862 0.013634784 0.012492074 0.016934362 0.011477916 -10.268862 0 116900 -10.268862 -10.268862 -0.0033151272 -0.0052715188 -0.0019230142 -0.0027508487 -10.268862 0 117000 -10.268862 -10.268862 -1.3068496e-05 0.00029822136 -0.00033223921 -5.1876414e-06 -10.268862 0 117100 -10.268862 -10.268862 0.00029500703 9.4606675e-06 2.9231792e-05 0.00084632863 -10.268862 0 117200 -10.268862 -10.268862 3.3633052e-05 1.6709004e-05 5.0099389e-05 3.4090762e-05 -10.268862 0 117241 -10.268862 -10.268862 -1.6543319e-09 4.5081014e-08 6.8433322e-08 -1.1847733e-07 -10.268862 0 Loop time of 32.5569 on 1 procs for 1057 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2683685086 -10.2688621244 -10.2688621244 Force two-norm initial, final = 0.0819427 2.31508e-09 Force max component initial, final = 0.0756402 6.35236e-10 Final line search alpha, max atom move = 0.5 3.17618e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.673 | 31.673 | 31.673 | 0.0 | 97.28 Neigh | 0.060835 | 0.060835 | 0.060835 | 0.0 | 0.19 Comm | 0.26521 | 0.26521 | 0.26521 | 0.0 | 0.81 Output | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.00 Modify | 0.0029044 | 0.0029044 | 0.0029044 | 0.0 | 0.01 Other | | 0.5548 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139499 ave 139499 max 139499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139499 Ave neighs/atom = 1202.58 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117241 -10.272173 -10.272173 -6.241985 -9.8401638 8.0647802 -16.950571 -10.272173 0 117300 -10.272344 -10.272344 0.27396227 0.082511497 0.82746883 -0.088093523 -10.272344 0 117400 -10.272349 -10.272349 -0.021604038 -0.027024439 -0.022179121 -0.015608555 -10.272349 0 117500 -10.27235 -10.27235 0.025245264 0.099980745 0.076055353 -0.10030031 -10.27235 0 117600 -10.27235 -10.27235 0.0010215499 0.0037205535 -0.0013476963 0.00069179251 -10.27235 0 117700 -10.27235 -10.27235 0.0049184271 -0.0013147369 -0.0026040964 0.018674115 -10.27235 0 117800 -10.27235 -10.27235 1.1491056e-05 0.00014004712 0.00016799346 -0.00027356742 -10.27235 0 117900 -10.27235 -10.27235 -1.8912949e-05 -5.8875548e-05 -6.8279093e-05 7.0415793e-05 -10.27235 0 118000 -10.27235 -10.27235 -2.4495182e-05 -2.1517786e-05 -4.0768412e-05 -1.1199349e-05 -10.27235 0 118064 -10.27235 -10.27235 1.8082658e-05 -4.8409095e-06 3.5862281e-05 2.3226604e-05 -10.27235 0 Loop time of 23.5105 on 1 procs for 823 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 = -10.2721732197 -10.2723496187 -10.2723496187 Force two-norm initial, final = 0.0563337 1.13264e-07 Force max component initial, final = 0.044272 9.36245e-08 Final line search alpha, max atom move = 1 9.36245e-08 Iterations, force evaluations = 823 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.784 | 22.784 | 22.784 | 0.0 | 96.91 Neigh | 0.068588 | 0.068588 | 0.068588 | 0.0 | 0.29 Comm | 0.23919 | 0.23919 | 0.23919 | 0.0 | 1.02 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0047934 | 0.0047934 | 0.0047934 | 0.0 | 0.02 Other | | 0.4135 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139595 ave 139595 max 139595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139595 Ave neighs/atom = 1203.41 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 : 118064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118064 -10.273069 -10.273069 -1.3698219 -10.514484 9.9886647 -3.5836466 -10.273069 0 118100 -10.27309 -10.27309 -0.0064006061 -0.18536033 0.18045972 -0.014301212 -10.27309 0 118200 -10.273091 -10.273091 0.014647931 0.034757092 -0.00079971835 0.0099864182 -10.273091 0 118300 -10.273091 -10.273091 0.0086679131 0.032452795 0.0023672955 -0.0088163508 -10.273091 0 118400 -10.273091 -10.273091 0.054473762 0.040544305 0.11255107 0.010325914 -10.273091 0 118500 -10.273091 -10.273091 -0.0064717486 -0.0067120915 -0.0074657534 -0.005237401 -10.273091 0 118600 -10.273091 -10.273091 -0.00022641366 -0.00083919669 0.00041826479 -0.00025830907 -10.273091 0 118700 -10.273091 -10.273091 -9.2117498e-05 0.00024882484 -0.00018280865 -0.00034236868 -10.273091 0 118739 -10.273091 -10.273091 1.0270956e-08 2.2486055e-05 -2.0649677e-05 -1.8055654e-06 -10.273091 0 Loop time of 18.0761 on 1 procs for 675 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2730693485 -10.2730908608 -10.2730908608 Force two-norm initial, final = 0.0391347 1.74048e-07 Force max component initial, final = 0.0274562 5.87292e-08 Final line search alpha, max atom move = 0.5 2.93646e-08 Iterations, force evaluations = 675 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 97.67 Neigh | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 0.02 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 0.75 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.01 Other | | 0.2812 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139595 ave 139595 max 139595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139595 Ave neighs/atom = 1203.41 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 : 118739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118739 -10.271092 -10.271092 3.7496874 0.70545987 0.47589195 10.06771 -10.271092 0 118800 -10.271144 -10.271144 0.055718417 0.38674843 -0.11823531 -0.10135787 -10.271144 0 118900 -10.271146 -10.271146 0.079450656 0.034186304 0.0015707047 0.20259496 -10.271146 0 119000 -10.271146 -10.271146 -0.01047746 -0.038843854 0.00012250077 0.0072889717 -10.271146 0 119100 -10.271146 -10.271146 0.0003958479 -0.0039646197 0.0034085307 0.0017436327 -10.271146 0 119200 -10.271146 -10.271146 0.00076433114 0.00084293867 0.0045201883 -0.0030701335 -10.271146 0 119300 -10.271146 -10.271146 -0.0016449526 0.0017329636 -0.00078838034 -0.005879441 -10.271146 0 119400 -10.271146 -10.271146 -0.00047828631 -0.0012337048 -0.0012433378 0.0010421836 -10.271146 0 119495 -10.271146 -10.271146 -4.0000748e-05 -1.7415575e-05 1.1640789e-05 -0.00011422746 -10.271146 0 Loop time of 20.9068 on 1 procs for 756 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2710922158 -10.2711457866 -10.2711457866 Force two-norm initial, final = 0.0270866 3.9495e-07 Force max component initial, final = 0.0262884 2.98253e-07 Final line search alpha, max atom move = 0.5 1.49127e-07 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 97.64 Neigh | 0.028627 | 0.028627 | 0.028627 | 0.0 | 0.14 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.65 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.3264 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139639 ave 139639 max 139639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139639 Ave neighs/atom = 1203.78 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 : 119495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119495 -10.269113 -10.269113 3.7816897 -9.5427176 10.45491 10.432877 -10.269113 0 119500 -10.269149 -10.269149 -1.7713414 -9.8371677 12.066224 -7.5430808 -10.269149 0 119600 -10.269179 -10.269179 -0.0975527 -0.049601062 -0.20199303 -0.041064007 -10.269179 0 119700 -10.269179 -10.269179 -0.058321613 0.01824288 -0.12106776 -0.07213996 -10.269179 0 119800 -10.269179 -10.269179 -0.02866758 0.0074515123 -0.053692431 -0.039761822 -10.269179 0 119900 -10.269179 -10.269179 -0.0034360338 0.0075030501 -0.0072760748 -0.010535077 -10.269179 0 120000 -10.269179 -10.269179 0.01635542 0.020942119 0.017477756 0.010646385 -10.269179 0 120100 -10.269179 -10.269179 0.00062172433 0.00074558997 -0.00094987394 0.002069457 -10.269179 0 120147 -10.269179 -10.269179 4.7553557e-05 3.002943e-05 -2.2645961e-05 0.0001352772 -10.269179 0 Loop time of 15.5977 on 1 procs for 652 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 = -10.2691132719 -10.269178928 -10.269178928 Force two-norm initial, final = 0.0463806 3.76519e-07 Force max component initial, final = 0.0273026 3.53256e-07 Final line search alpha, max atom move = 1 3.53256e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 15.256 | 15.256 | 0.0 | 97.81 Neigh | 0.015854 | 0.015854 | 0.015854 | 0.0 | 0.10 Comm | 0.091269 | 0.091269 | 0.091269 | 0.0 | 0.59 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.2334 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139747 ave 139747 max 139747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139747 Ave neighs/atom = 1204.72 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 : 120147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120147 -10.26579 -10.26579 6.3869869 -8.5011547 10.281411 17.380704 -10.26579 0 120200 -10.265941 -10.265941 -0.070441011 -0.21450089 -0.14102928 0.14420715 -10.265941 0 120300 -10.265946 -10.265946 -0.086052344 -0.097557131 -0.094372811 -0.066227091 -10.265946 0 120400 -10.265946 -10.265946 0.038456038 0.021373102 0.059948085 0.034046928 -10.265946 0 120500 -10.265946 -10.265946 -8.8256714e-05 -0.0021447396 0.0037815608 -0.0019015914 -10.265946 0 120505 -10.265946 -10.265946 2.7600885e-07 -2.939362e-05 -4.2520263e-05 7.274191e-05 -10.265946 0 Loop time of 11.0432 on 1 procs for 358 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2657895297 -10.2659460338 -10.2659460338 Force two-norm initial, final = 0.0581807 8.17769e-07 Force max component initial, final = 0.0453944 1.89974e-07 Final line search alpha, max atom move = 0.5 9.4987e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 97.45 Neigh | 0.057645 | 0.057645 | 0.057645 | 0.0 | 0.52 Comm | 0.049594 | 0.049594 | 0.049594 | 0.0 | 0.45 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.1735 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139695 ave 139695 max 139695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139695 Ave neighs/atom = 1204.27 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 : 120505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120505 -10.262067 -10.262067 7.3881358 -7.1522592 9.2841697 20.032497 -10.262067 0 120600 -10.262264 -10.262264 0.10702205 0.059605962 0.083107063 0.17835311 -10.262264 0 120700 -10.262267 -10.262267 0.030166716 0.067441632 0.079211401 -0.056152883 -10.262267 0 120800 -10.262267 -10.262267 0.00022961397 -0.0011437518 -0.00088701545 0.0027196091 -10.262267 0 120900 -10.262267 -10.262267 -0.00038440691 -0.0057310277 0.0017867386 0.0027910684 -10.262267 0 121000 -10.262267 -10.262267 3.7055206e-06 5.3611062e-06 -5.6930146e-06 1.144847e-05 -10.262267 0 121044 -10.262267 -10.262267 -7.8574446e-06 -1.4156502e-05 1.2606823e-05 -2.2022655e-05 -10.262267 0 Loop time of 14.9904 on 1 procs for 539 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620673759 -10.2622666964 -10.2622666964 Force two-norm initial, final = 0.0618018 9.95613e-08 Force max component initial, final = 0.0523309 5.75265e-08 Final line search alpha, max atom move = 0.5 2.87632e-08 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 97.63 Neigh | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.12 Comm | 0.089238 | 0.089238 | 0.089238 | 0.0 | 0.60 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.01 Other | | 0.2461 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139683 ave 139683 max 139683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139683 Ave neighs/atom = 1204.16 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 : 121044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121044 -10.258551 -10.258551 7.1510539 -5.7339899 7.8171684 19.369983 -10.258551 0 121100 -10.25873 -10.25873 -0.091777614 -0.51899373 0.036739319 0.20692157 -10.25873 0 121200 -10.258733 -10.258733 0.15592183 -0.10390788 0.36724391 0.20442947 -10.258733 0 121300 -10.258734 -10.258734 -0.11905041 -0.083407387 0.063502335 -0.33724618 -10.258734 0 121400 -10.258734 -10.258734 0.053642236 0.65220637 -0.26950296 -0.2217767 -10.258734 0 121500 -10.258735 -10.258735 -0.037608723 -0.021210269 -0.058159047 -0.033456854 -10.258735 0 121600 -10.258735 -10.258735 0.0053839512 0.021912514 -0.0020545974 -0.0037060629 -10.258735 0 121700 -10.258735 -10.258735 0.0064446994 0.0057444048 0.012775713 0.00081398051 -10.258735 0 121800 -10.258735 -10.258735 -0.00072750966 -0.0017572382 -0.0023125607 0.0018872699 -10.258735 0 121836 -10.258735 -10.258735 -0.00011084145 -0.00076344899 0.00031064168 0.00012028297 -10.258735 0 Loop time of 21.3687 on 1 procs for 792 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2585514902 -10.2587350328 -10.2587350328 Force two-norm initial, final = 0.0577561 2.2864e-06 Force max component initial, final = 0.0506123 1.99554e-06 Final line search alpha, max atom move = 1 1.99554e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 97.68 Neigh | 0.027156 | 0.027156 | 0.027156 | 0.0 | 0.13 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.48 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.01 Other | | 0.3639 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139586 ave 139586 max 139586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139586 Ave neighs/atom = 1203.33 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 : 121836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121836 -10.255588 -10.255588 6.1178991 -4.3549487 6.1332162 16.57543 -10.255588 0 121900 -10.255719 -10.255719 -0.18346534 -0.044899119 -0.39961475 -0.10588217 -10.255719 0 122000 -10.255722 -10.255722 2.7804652e-05 0.0027265905 -0.0024364904 -0.00020668621 -10.255722 0 122100 -10.255722 -10.255722 0.0012873229 -0.00065372821 0.00014578047 0.0043699165 -10.255722 0 122152 -10.255722 -10.255722 0.00022713066 0.00048333596 0.0008636621 -0.00066560609 -10.255722 0 Loop time of 7.8385 on 1 procs for 316 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 = -10.2555882723 -10.2557223886 -10.2557223886 Force two-norm initial, final = 0.0485705 3.21839e-06 Force max component initial, final = 0.0433205 2.25757e-06 Final line search alpha, max atom move = 1 2.25757e-06 Iterations, force evaluations = 316 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6492 | 7.6492 | 7.6492 | 0.0 | 97.59 Neigh | 0.017083 | 0.017083 | 0.017083 | 0.0 | 0.22 Comm | 0.04134 | 0.04134 | 0.04134 | 0.0 | 0.53 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.01 Other | | 0.13 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139593 ave 139593 max 139593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139593 Ave neighs/atom = 1203.39 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 : 122152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122152 -10.25336 -10.25336 4.6144966 -3.0794745 4.3882597 12.534705 -10.25336 0 122200 -10.253436 -10.253436 -0.48236345 -0.20381781 -0.63422832 -0.60904421 -10.253436 0 122300 -10.253438 -10.253438 -0.0041989348 0.019872829 -0.061344278 0.028874645 -10.253438 0 122400 -10.253438 -10.253438 0.0024354629 0.0089313602 5.9677216e-05 -0.0016846487 -10.253438 0 122500 -10.253438 -10.253438 -0.0036049002 -0.0027286642 -0.0055386951 -0.0025473412 -10.253438 0 122600 -10.253438 -10.253438 -0.00042391 9.6811197e-05 -0.00022739538 -0.0011411458 -10.253438 0 122700 -10.253438 -10.253438 0.00098808703 0.0020073724 0.00032487214 0.00063201655 -10.253438 0 122800 -10.253438 -10.253438 7.0019937e-05 -0.00018216199 0.00010616248 0.00028605932 -10.253438 0 122858 -10.253438 -10.253438 -1.148927e-07 -2.4976895e-07 5.0612936e-07 -6.010385e-07 -10.253438 0 Loop time of 20.6518 on 1 procs for 706 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2533601793 -10.2534378201 -10.2534378201 Force two-norm initial, final = 0.0363978 8.22777e-08 Force max component initial, final = 0.0327667 1.67025e-08 Final line search alpha, max atom move = 0.5 8.35125e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 97.56 Neigh | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.32 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.52 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.01 Other | | 0.3299 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 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 : 122858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122858 -10.251959 -10.251959 2.9391809 -1.8188346 2.6972071 7.9391702 -10.251959 0 122900 -10.25199 -10.25199 -0.011715761 0.010003006 0.11230777 -0.15745806 -10.25199 0 123000 -10.251991 -10.251991 -0.012044411 -0.017421098 -0.015918779 -0.0027933565 -10.251991 0 123100 -10.251991 -10.251991 -0.022805233 0.001024526 -0.041095871 -0.028344356 -10.251991 0 123200 -10.251991 -10.251991 -0.010463924 -0.007138446 0.005326046 -0.029579372 -10.251991 0 123300 -10.251991 -10.251991 0.0077143334 0.007494562 0.007855658 0.0077927802 -10.251991 0 123400 -10.251991 -10.251991 0.0043777491 0.00051447136 0.0040828703 0.0085359057 -10.251991 0 123500 -10.251991 -10.251991 0.00086418345 -0.00037146203 -0.00039945679 0.0033634692 -10.251991 0 123600 -10.251991 -10.251991 -0.0020737658 -0.0021502862 -0.00089399702 -0.0031770142 -10.251991 0 123635 -10.251991 -10.251991 0.00043728664 0.0009763074 -0.00030284086 0.00063839336 -10.251991 0 Loop time of 16.9162 on 1 procs for 777 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 = -10.2519593664 -10.2519911361 -10.2519911361 Force two-norm initial, final = 0.0229176 3.17817e-06 Force max component initial, final = 0.0207569 2.55288e-06 Final line search alpha, max atom move = 1 2.55288e-06 Iterations, force evaluations = 777 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.574 | 16.574 | 16.574 | 0.0 | 97.98 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.08 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.60 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 0.2243 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139535 ave 139535 max 139535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139535 Ave neighs/atom = 1202.89 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 : 123635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123635 -10.251427 -10.251427 1.1114389 -0.70398129 1.0139172 3.0243808 -10.251427 0 123700 -10.251432 -10.251432 0.06228516 0.21420933 -0.043108799 0.015754952 -10.251432 0 123800 -10.251433 -10.251433 0.0014871846 0.0041665604 0.00200284 -0.0017078465 -10.251433 0 123900 -10.251433 -10.251433 0.002493374 0.0023978778 0.0026079437 0.0024743005 -10.251433 0 124000 -10.251433 -10.251433 0.00048755092 -0.00037028026 0.00058561882 0.0012473142 -10.251433 0 124100 -10.251433 -10.251433 0.00038431567 0.00042726554 0.00024305444 0.00048262703 -10.251433 0 124200 -10.251433 -10.251433 0.00021150212 0.00020972022 0.00039411209 3.067404e-05 -10.251433 0 124300 -10.251433 -10.251433 6.2367677e-06 4.4648713e-05 1.8593698e-05 -4.4532108e-05 -10.251433 0 124357 -10.251433 -10.251433 -2.9490024e-06 7.2030366e-06 -1.0039971e-05 -6.0100732e-06 -10.251433 0 Loop time of 19.7828 on 1 procs for 722 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2514269752 -10.2514325079 -10.2514325079 Force two-norm initial, final = 0.00876049 4.10953e-08 Force max component initial, final = 0.00790804 2.6253e-08 Final line search alpha, max atom move = 1 2.6253e-08 Iterations, force evaluations = 722 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.35 | 19.35 | 19.35 | 0.0 | 97.81 Neigh | 0.0093639 | 0.0093639 | 0.0093639 | 0.0 | 0.05 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.60 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.01 Other | | 0.3031 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139449 ave 139449 max 139449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139449 Ave neighs/atom = 1202.15 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124357 -10.251776 -10.251776 -0.64411237 0.44664289 -0.58223477 -1.7967452 -10.251776 0 124400 -10.251778 -10.251778 0.0016225633 0.0021250735 0.0021172039 0.00062541252 -10.251778 0 124500 -10.251778 -10.251778 -0.0027275668 0.00030417334 -0.0052971433 -0.0031897304 -10.251778 0 124600 -10.251778 -10.251778 -0.00045805843 -0.00094722893 -0.00064314384 0.00021619749 -10.251778 0 124611 -10.251778 -10.251778 0.000627796 0.0008052103 -0.00012443332 0.001202611 -10.251778 0 Loop time of 6.89985 on 1 procs for 254 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2517756063 -10.2517782462 -10.2517782462 Force two-norm initial, final = 0.00524543 4.42211e-06 Force max component initial, final = 0.00469825 3.14468e-06 Final line search alpha, max atom move = 1 3.14468e-06 Iterations, force evaluations = 254 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6917 | 6.6917 | 6.6917 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062971 | 0.062971 | 0.062971 | 0.0 | 0.91 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0078828 | 0.0078828 | 0.0078828 | 0.0 | 0.11 Other | | 0.1371 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 1202.93 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124611 -10.252996 -10.252996 -2.3855493 1.522994 -2.154151 -6.5254908 -10.252996 0 124700 -10.253018 -10.253018 -0.10397775 -0.17031533 -0.16529418 0.023676259 -10.253018 0 124800 -10.253019 -10.253019 -0.0083133897 -0.018875875 -0.052799828 0.046735533 -10.253019 0 124900 -10.253019 -10.253019 -0.019300644 -0.07079693 0.018632496 -0.005737498 -10.253019 0 125000 -10.253019 -10.253019 -0.0054506376 -0.017727526 -0.00027115672 0.0016467703 -10.253019 0 125100 -10.253019 -10.253019 -0.0026675523 -0.0076235332 0.0050128747 -0.0053919983 -10.253019 0 125200 -10.253019 -10.253019 0.00062180636 0.001524118 -0.00078810618 0.0011294072 -10.253019 0 125257 -10.253019 -10.253019 -0.00079246472 -0.00090589101 -0.00064994956 -0.00082155357 -10.253019 0 Loop time of 15.9969 on 1 procs for 646 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 = -10.2529959199 -10.2530187482 -10.2530187482 Force two-norm initial, final = 0.0188078 3.62826e-06 Force max component initial, final = 0.0170629 2.36847e-06 Final line search alpha, max atom move = 1 2.36847e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.665 | 15.665 | 15.665 | 0.0 | 97.93 Neigh | 0.012866 | 0.012866 | 0.012866 | 0.0 | 0.08 Comm | 0.093874 | 0.093874 | 0.093874 | 0.0 | 0.59 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.2238 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139579 ave 139579 max 139579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139579 Ave neighs/atom = 1203.27 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125257 -10.255051 -10.255051 -3.9516717 2.6895137 -3.6924838 -10.852045 -10.255051 0 125300 -10.255112 -10.255112 -0.12876238 -0.10731805 -0.092490671 -0.18647843 -10.255112 0 125400 -10.255113 -10.255113 -0.018485516 -0.066530326 -0.02766364 0.038737417 -10.255113 0 125500 -10.255114 -10.255114 -0.01703517 -0.0091638178 -0.055560864 0.013619172 -10.255114 0 125600 -10.255114 -10.255114 0.035819558 0.0088791278 0.1011003 -0.0025207505 -10.255114 0 125700 -10.255114 -10.255114 0.00042413325 0.0055391466 -0.0040852474 -0.00018149948 -10.255114 0 125800 -10.255114 -10.255114 -8.528193e-05 -0.00015678006 5.5231039e-06 -0.00010458884 -10.255114 0 125900 -10.255114 -10.255114 -1.3855424e-06 -1.982317e-06 -9.5378607e-07 -1.2205242e-06 -10.255114 0 125963 -10.255114 -10.255114 1.6486746e-09 1.755952e-09 2.7605288e-09 4.2954292e-10 -10.255114 0 Loop time of 16.9402 on 1 procs for 706 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2550510329 -10.2551136802 -10.2551136802 Force two-norm initial, final = 0.0314372 4.82441e-10 Force max component initial, final = 0.0283735 1.07497e-10 Final line search alpha, max atom move = 0.5 5.37486e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 97.60 Neigh | 0.016097 | 0.016097 | 0.016097 | 0.0 | 0.10 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 0.62 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.01 Other | | 0.2837 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139517 ave 139517 max 139517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139517 Ave neighs/atom = 1202.73 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 : 125963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125963 -10.257856 -10.257856 -5.3595262 3.7308549 -5.2186051 -14.590828 -10.257856 0 126000 -10.257962 -10.257962 -0.33533775 -0.76942617 -0.77347062 0.53688352 -10.257962 0 126100 -10.25797 -10.25797 0.11430682 0.070409967 0.20136656 0.071143935 -10.25797 0 126200 -10.257971 -10.257971 0.0025541479 -0.001066068 0.0083387142 0.00038979762 -10.257971 0 126300 -10.257971 -10.257971 -0.0029440132 -0.0029863618 -0.0025367977 -0.00330888 -10.257971 0 126382 -10.257971 -10.257971 -1.5347129e-05 1.5958372e-05 -5.1413893e-05 -1.0585867e-05 -10.257971 0 Loop time of 10.8982 on 1 procs for 419 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578561824 -10.2579705346 -10.2579705346 Force two-norm initial, final = 0.0425359 3.0328e-07 Force max component initial, final = 0.0381433 1.34385e-07 Final line search alpha, max atom move = 0.5 6.71926e-08 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 97.20 Neigh | 0.041762 | 0.041762 | 0.041762 | 0.0 | 0.38 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 0.96 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 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 : 126382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126382 -10.261246 -10.261246 -6.3222271 4.9317283 -6.66728 -17.23113 -10.261246 0 126400 -10.261384 -10.261384 0.39942735 -0.27053753 -0.69280355 2.1616231 -10.261384 0 126500 -10.261402 -10.261402 0.46635339 0.95839721 0.74227653 -0.30161357 -10.261402 0 126600 -10.261408 -10.261408 -0.095516124 0.014657495 0.13415139 -0.43535726 -10.261408 0 126700 -10.261409 -10.261409 0.0011727426 -0.041911449 0.19598388 -0.15055421 -10.261409 0 126800 -10.261409 -10.261409 0.10223677 0.087537876 0.16014381 0.059028618 -10.261409 0 126900 -10.26141 -10.26141 0.037416003 0.039737022 0.048492738 0.024018249 -10.26141 0 127000 -10.26141 -10.26141 0.013154459 0.018176055 0.0078434266 0.013443894 -10.26141 0 127089 -10.26141 -10.26141 9.7236615e-05 9.3796684e-05 9.930577e-05 9.860739e-05 -10.26141 0 Loop time of 15.0442 on 1 procs for 707 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2612463626 -10.2614095277 -10.2614095277 Force two-norm initial, final = 0.051006 1.00467e-06 Force max component initial, final = 0.0450368 2.59512e-07 Final line search alpha, max atom move = 0.5 1.29756e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 97.87 Neigh | 0.017352 | 0.017352 | 0.017352 | 0.0 | 0.12 Comm | 0.076135 | 0.076135 | 0.076135 | 0.0 | 0.51 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.01 Other | | 0.226 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127089 -10.264918 -10.264918 -6.7184613 6.1540362 -8.0008248 -18.308595 -10.264918 0 127100 -10.26507 -10.26507 2.5563219 4.0664524 -1.4597 5.0622133 -10.26507 0 127200 -10.265104 -10.265104 -0.098509094 -0.46445424 -0.16309484 0.3320218 -10.265104 0 127300 -10.265105 -10.265105 0.062228493 0.063273641 0.085766433 0.037645404 -10.265105 0 127400 -10.265105 -10.265105 -0.033088464 -0.021194944 0.003430941 -0.081501387 -10.265105 0 127500 -10.265105 -10.265105 -0.01876492 -0.0055778754 -0.030582228 -0.020134655 -10.265105 0 127600 -10.265105 -10.265105 -0.0032009076 -0.017635579 -0.0036378755 0.011670732 -10.265105 0 127700 -10.265105 -10.265105 0.0032981403 0.0049624589 0.0013169174 0.0036150448 -10.265105 0 127800 -10.265105 -10.265105 -0.00013550398 -0.00019452342 -0.00012575647 -8.6232043e-05 -10.265105 0 127805 -10.265105 -10.265105 3.4998251e-05 -2.668386e-05 9.0767928e-05 4.0910684e-05 -10.265105 0 Loop time of 16.9362 on 1 procs for 716 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2649180073 -10.2651052786 -10.2651052786 Force two-norm initial, final = 0.0557005 5.56678e-07 Force max component initial, final = 0.0478419 2.37152e-07 Final line search alpha, max atom move = 0.5 1.18576e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 97.62 Neigh | 0.055876 | 0.055876 | 0.055876 | 0.0 | 0.33 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.66 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.01 Other | | 0.2325 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127805 -10.268358 -10.268358 -6.1735888 7.4487764 -9.1287802 -16.840763 -10.268358 0 127900 -10.268516 -10.268516 -0.034617096 0.20386304 0.1243038 -0.43201813 -10.268516 0 128000 -10.268519 -10.268519 -0.011188219 -0.06996886 -0.0030848976 0.0394891 -10.268519 0 128100 -10.26852 -10.26852 -0.015332897 0.20210761 -0.035278987 -0.21282731 -10.26852 0 128200 -10.26852 -10.26852 -0.016610579 0.015934541 -0.073624375 0.0078580969 -10.26852 0 128300 -10.268521 -10.268521 0.019067256 0.037909921 0.0099008292 0.0093910185 -10.268521 0 128400 -10.268521 -10.268521 -0.0028192567 -0.00077661858 0.0022306747 -0.0099118263 -10.268521 0 128489 -10.268521 -10.268521 0.00070931487 0.0011599134 -4.7789161e-05 0.0010158204 -10.268521 0 Loop time of 15.6797 on 1 procs for 684 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 = -10.2683583133 -10.268520521 -10.268520521 Force two-norm initial, final = 0.0546315 4.09343e-06 Force max component initial, final = 0.0439958 3.02894e-06 Final line search alpha, max atom move = 1 3.02894e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 97.77 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.11 Comm | 0.090629 | 0.090629 | 0.090629 | 0.0 | 0.58 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.01 Other | | 0.2396 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139566 ave 139566 max 139566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139566 Ave neighs/atom = 1203.16 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 : 128489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128489 -10.270798 -10.270798 -4.2700171 8.7387829 -9.7877084 -11.761126 -10.270798 0 128500 -10.270863 -10.270863 -4.6471279 -3.4716995 -10.629267 0.15958274 -10.270863 0 128600 -10.27088 -10.27088 0.076251498 -0.079449349 0.092858276 0.21534557 -10.27088 0 128700 -10.270881 -10.270881 0.13623463 0.099251089 0.16166171 0.14779109 -10.270881 0 128800 -10.270882 -10.270882 -0.019238563 -0.060620166 -0.019827295 0.022731771 -10.270882 0 128900 -10.270882 -10.270882 -0.003173843 0.00015846281 0.0025189227 -0.012198914 -10.270882 0 129000 -10.270882 -10.270882 0.00041147998 0.000748755 0.0010206677 -0.00053498272 -10.270882 0 129100 -10.270882 -10.270882 0.0013347648 0.0015821789 0.0017731698 0.00064894569 -10.270882 0 129131 -10.270882 -10.270882 -0.00015653144 -5.8856033e-05 2.2794481e-05 -0.00043353275 -10.270882 0 Loop time of 14.6856 on 1 procs for 642 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 = -10.2707976268 -10.2708822708 -10.2708822708 Force two-norm initial, final = 0.046579 1.1466e-06 Force max component initial, final = 0.0307188 1.1324e-06 Final line search alpha, max atom move = 1 1.1324e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.37 | 14.37 | 14.37 | 0.0 | 97.85 Neigh | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.14 Comm | 0.07109 | 0.07109 | 0.07109 | 0.0 | 0.48 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.2221 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 129131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129131 -10.271282 -10.271282 -0.69682758 9.7933917 -9.7467213 -2.1371532 -10.271282 0 129200 -10.271296 -10.271296 -0.055842288 -0.077686003 -0.073260755 -0.016580107 -10.271296 0 129300 -10.271297 -10.271297 -0.14108756 -0.22920049 -0.12559488 -0.0684673 -10.271297 0 129400 -10.271297 -10.271297 7.1440873e-05 0.0012555545 0.00015209095 -0.0011933228 -10.271297 0 129500 -10.271297 -10.271297 -0.00074470067 -0.00099284696 -0.00032494462 -0.00091631045 -10.271297 0 129600 -10.271297 -10.271297 -7.9422773e-06 -8.2244606e-06 -3.1564122e-06 -1.2445959e-05 -10.271297 0 129700 -10.271297 -10.271297 -7.1660424e-07 1.2130529e-06 -8.3499316e-07 -2.5278724e-06 -10.271297 0 129800 -10.271297 -10.271297 1.0685499e-09 2.1144833e-08 -5.2757472e-09 -1.2663436e-08 -10.271297 0 129838 -10.271297 -10.271297 -2.2296481e-09 -2.2761485e-09 -2.2067258e-09 -2.2060702e-09 -10.271297 0 Loop time of 18.0942 on 1 procs for 707 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2712816625 -10.2712968454 -10.2712968454 Force two-norm initial, final = 0.0365929 1.41695e-11 Force max component initial, final = 0.0255756 5.94256e-12 Final line search alpha, max atom move = 0.5 2.97128e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.701 | 17.701 | 17.701 | 0.0 | 97.83 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.02 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.61 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.277 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139387 ave 139387 max 139387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139387 Ave neighs/atom = 1201.61 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 : 129838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129838 -10.269005 -10.269005 4.3272474 10.22179 -8.8259416 11.585894 -10.269005 0 129900 -10.269087 -10.269087 -0.62046498 -1.062312 -0.3895057 -0.40957725 -10.269087 0 130000 -10.269088 -10.269088 -0.0078261678 0.0014727269 0.023465813 -0.048417043 -10.269088 0 130100 -10.269088 -10.269088 0.0026042509 -0.0017840243 0.035904942 -0.026308165 -10.269088 0 130200 -10.269088 -10.269088 -0.042367375 -0.035544675 -0.025404538 -0.066152912 -10.269088 0 130300 -10.269088 -10.269088 0.012870868 0.010855297 0.017752644 0.010004662 -10.269088 0 130400 -10.269088 -10.269088 0.0012116596 0.001161583 0.0027619036 -0.00028850772 -10.269088 0 130500 -10.269088 -10.269088 1.5731798e-05 2.3629656e-05 0.00010291478 -7.934904e-05 -10.269088 0 130600 -10.269088 -10.269088 1.1462267e-05 2.2448416e-05 2.149855e-06 9.7885296e-06 -10.269088 0 130700 -10.269088 -10.269088 -6.3339669e-06 -9.8652292e-06 -1.3969569e-06 -7.7397147e-06 -10.269088 0 130800 -10.269088 -10.269088 -3.212019e-07 -2.4757952e-06 1.5547364e-06 -4.2546902e-08 -10.269088 0 130868 -10.269088 -10.269088 -1.0530243e-06 -1.9615095e-06 -1.9632783e-07 -1.0012355e-06 -10.269088 0 Loop time of 25.8276 on 1 procs for 1030 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 = -10.2690054189 -10.2690884725 -10.2690884725 Force two-norm initial, final = 0.047065 5.90241e-09 Force max component initial, final = 0.0302561 5.12213e-09 Final line search alpha, max atom move = 1 5.12213e-09 Iterations, force evaluations = 1030 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.367 | 25.367 | 25.367 | 0.0 | 98.22 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.01 Comm | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.46 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.01 Other | | 0.3362 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139449 ave 139449 max 139449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139449 Ave neighs/atom = 1202.15 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130868 -10.263825 -10.263825 9.8483811 9.6052358 -7.135922 27.07583 -10.263825 0 130900 -10.264172 -10.264172 0.022627824 -0.077294475 -0.20023666 0.34541461 -10.264172 0 131000 -10.264192 -10.264192 0.075484626 0.036180501 0.098935554 0.091337823 -10.264192 0 131100 -10.264192 -10.264192 0.10299476 0.10493042 0.093941127 0.11011273 -10.264192 0 131200 -10.264192 -10.264192 -0.00094001588 -0.0016242116 0.00095513716 -0.0021509732 -10.264192 0 131300 -10.264192 -10.264192 -0.0038581144 -0.0014831173 -0.0025301742 -0.0075610516 -10.264192 0 131400 -10.264192 -10.264192 6.2204165e-05 -0.00027468757 -0.00044318067 0.00090448073 -10.264192 0 131500 -10.264192 -10.264192 0.0013933756 0.0017325835 0.0022810889 0.00016645435 -10.264192 0 131600 -10.264192 -10.264192 -3.1380584e-05 5.6670128e-05 -0.00021040926 5.9597381e-05 -10.264192 0 131700 -10.264192 -10.264192 -5.7075644e-05 -3.4160175e-06 -5.4401155e-05 -0.00011340976 -10.264192 0 131800 -10.264192 -10.264192 2.4514442e-06 2.5344912e-06 2.3333908e-06 2.4864506e-06 -10.264192 0 131900 -10.264192 -10.264192 -1.7328328e-08 -1.4821138e-08 -2.2601291e-08 -1.4562554e-08 -10.264192 0 131939 -10.264192 -10.264192 -5.3359936e-11 8.0859354e-11 7.5852699e-10 -9.9946615e-10 -10.264192 0 Loop time of 26.1815 on 1 procs for 1071 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2638251436 -10.2641920204 -10.2641920204 Force two-norm initial, final = 0.0790614 6.22186e-12 Force max component initial, final = 0.0707172 2.61019e-12 Final line search alpha, max atom move = 0.5 1.30509e-12 Iterations, force evaluations = 1071 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.491 | 25.491 | 25.491 | 0.0 | 97.36 Neigh | 0.040111 | 0.040111 | 0.040111 | 0.0 | 0.15 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.57 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 0.5 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 131939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131939 -10.25646 -10.25646 14.538088 7.9371573 -5.0936256 40.770733 -10.25646 0 132000 -10.257202 -10.257202 0.27792567 0.83838796 -0.38305958 0.37844862 -10.257202 0 132100 -10.257222 -10.257222 -0.036778884 -0.0726635 -0.091762191 0.054089039 -10.257222 0 132200 -10.257222 -10.257222 0.10144887 0.12216665 0.099366924 0.082813044 -10.257222 0 132300 -10.257222 -10.257222 0.0066530379 -0.064580987 0.073725258 0.010814843 -10.257222 0 132400 -10.257222 -10.257222 0.0012811979 -0.0037463975 0.0084372358 -0.00084724446 -10.257222 0 132500 -10.257222 -10.257222 8.0855527e-05 0.00042622763 0.00020455036 -0.00038821141 -10.257222 0 132600 -10.257222 -10.257222 7.500619e-05 0.00065257035 -0.00020355345 -0.00022399832 -10.257222 0 132661 -10.257222 -10.257222 2.1966777e-08 -3.3355662e-06 3.079812e-06 3.2165446e-07 -10.257222 0 Loop time of 16.5645 on 1 procs for 722 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2564599057 -10.2572220692 -10.2572220692 Force two-norm initial, final = 0.112013 2.92387e-08 Force max component initial, final = 0.106519 8.71877e-09 Final line search alpha, max atom move = 0.5 4.35938e-09 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.158 | 16.158 | 16.158 | 0.0 | 97.55 Neigh | 0.09135 | 0.09135 | 0.09135 | 0.0 | 0.55 Comm | 0.088862 | 0.088862 | 0.088862 | 0.0 | 0.54 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.2245 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139280 ave 139280 max 139280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139280 Ave neighs/atom = 1200.69 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 : 132661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132661 -10.248057 -10.248057 17.334689 5.6025942 -3.2635903 49.665064 -10.248057 0 132700 -10.249057 -10.249057 -0.20951924 0.47134008 -1.6952281 0.59533031 -10.249057 0 132800 -10.249126 -10.249126 -0.6137948 -0.60063878 -0.7057027 -0.53504293 -10.249126 0 132900 -10.249126 -10.249126 -0.091566429 -0.081587855 -0.083308266 -0.10980317 -10.249126 0 133000 -10.249126 -10.249126 -0.0680681 -0.13406543 -0.14773737 0.077598496 -10.249126 0 133100 -10.249126 -10.249126 -0.011596335 -0.012969367 -0.0082635031 -0.013556134 -10.249126 0 133200 -10.249126 -10.249126 1.6182992e-05 -9.4328205e-06 -4.1882578e-05 9.9864376e-05 -10.249126 0 133300 -10.249126 -10.249126 3.7570369e-06 6.0385723e-06 5.7228356e-06 -4.9029726e-07 -10.249126 0 133340 -10.249126 -10.249126 7.340995e-08 -7.6611173e-08 -9.6693429e-09 3.0651037e-07 -10.249126 0 Loop time of 16.5329 on 1 procs for 679 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 = -10.2480565001 -10.2491260962 -10.2491260962 Force two-norm initial, final = 0.134138 1.02925e-09 Force max component initial, final = 0.129815 8.01075e-10 Final line search alpha, max atom move = 1 8.01075e-10 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.151 | 16.151 | 16.151 | 0.0 | 97.69 Neigh | 0.087335 | 0.087335 | 0.087335 | 0.0 | 0.53 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.51 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.2078 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 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 : 133340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133340 -10.239589 -10.239589 18.218864 3.1968903 -1.879197 53.338898 -10.239589 0 133400 -10.240749 -10.240749 -2.1548688 -0.93062213 3.2250517 -8.7590359 -10.240749 0 133500 -10.240772 -10.240772 -0.029346539 0.097510664 -0.21249874 0.026948463 -10.240772 0 133600 -10.240773 -10.240773 0.028013303 0.041451305 0.16052818 -0.11793958 -10.240773 0 133700 -10.240775 -10.240775 -0.34006703 0.69597156 -1.4968403 -0.21933234 -10.240775 0 133800 -10.240776 -10.240776 -0.038895129 -0.083895775 -0.005115375 -0.027674237 -10.240776 0 133900 -10.240776 -10.240776 0.023807228 0.02481355 0.037974062 0.0086340734 -10.240776 0 134000 -10.240776 -10.240776 -0.0011829649 -0.00081272451 -0.00070327364 -0.0020328964 -10.240776 0 134100 -10.240776 -10.240776 0.00084727262 0.00029451553 0.001127525 0.0011197773 -10.240776 0 134200 -10.240776 -10.240776 5.5347552e-07 2.8684887e-07 1.773417e-07 1.196236e-06 -10.240776 0 134300 -10.240776 -10.240776 2.7065732e-08 1.5406176e-07 -3.246083e-07 2.5174374e-07 -10.240776 0 134400 -10.240776 -10.240776 9.2630967e-10 1.1769043e-09 8.8995729e-10 7.1206744e-10 -10.240776 0 134404 -10.240776 -10.240776 4.627172e-10 4.8719441e-10 3.9437357e-10 5.0658363e-10 -10.240776 0 Loop time of 24.4612 on 1 procs for 1064 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 = -10.2395894045 -10.2407757814 -10.2407757814 Force two-norm initial, final = 0.143195 3.16403e-12 Force max component initial, final = 0.139496 1.32474e-12 Final line search alpha, max atom move = 1 1.32474e-12 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.87 | 23.87 | 23.87 | 0.0 | 97.58 Neigh | 0.063318 | 0.063318 | 0.063318 | 0.0 | 0.26 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.56 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.01 Other | | 0.3874 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139129 ave 139129 max 139129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139129 Ave neighs/atom = 1199.39 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 : 134404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134404 -10.231642 -10.231642 17.62696 1.135547 -0.97927134 52.724604 -10.231642 0 134500 -10.232771 -10.232771 -0.24425352 -0.76831991 -0.1184851 0.15404446 -10.232771 0 134600 -10.232776 -10.232776 -0.023787191 0.37141968 -0.21014385 -0.23263741 -10.232776 0 134700 -10.232776 -10.232776 -0.041834488 -0.0089968856 -0.0063239274 -0.11018265 -10.232776 0 134800 -10.232776 -10.232776 -0.01706579 -0.058941822 0.0075402059 0.00020424777 -10.232776 0 134900 -10.232776 -10.232776 -0.014021238 -0.016117408 -0.0049662251 -0.020980081 -10.232776 0 135000 -10.232776 -10.232776 -0.0021066183 -0.0036018039 -0.00033570724 -0.0023823437 -10.232776 0 135100 -10.232776 -10.232776 -0.00023468322 -7.1099131e-05 4.871371e-06 -0.00063782191 -10.232776 0 135200 -10.232776 -10.232776 0.00035822018 0.0004210809 0.00028958768 0.00036399197 -10.232776 0 135300 -10.232776 -10.232776 7.8593406e-05 8.8552334e-05 7.82665e-05 6.8961384e-05 -10.232776 0 135343 -10.232776 -10.232776 -2.340062e-05 -2.3699434e-05 -1.8344643e-05 -2.8157783e-05 -10.232776 0 Loop time of 22.7111 on 1 procs for 939 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 = -10.2316423427 -10.2327764658 -10.2327764658 Force two-norm initial, final = 0.141253 1.07955e-07 Force max component initial, final = 0.137974 7.36811e-08 Final line search alpha, max atom move = 1 7.36811e-08 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.021 | 22.021 | 22.021 | 0.0 | 96.96 Neigh | 0.08619 | 0.08619 | 0.08619 | 0.0 | 0.38 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 0.80 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.01 Other | | 0.4202 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 1198.42 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 : 135343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135343 -10.224487 -10.224487 16.237537 -0.31088726 -0.37559768 49.399095 -10.224487 0 135400 -10.225438 -10.225438 -3.1114216 -3.8054704 -1.4320876 -4.0967069 -10.225438 0 135500 -10.225468 -10.225468 0.27252932 0.46331706 0.3766728 -0.022401913 -10.225468 0 135600 -10.225471 -10.225471 -0.19575886 -0.033728091 -0.46525982 -0.088288671 -10.225471 0 135700 -10.225471 -10.225471 -0.59666258 -0.74736812 -0.51365552 -0.52896411 -10.225471 0 135800 -10.225472 -10.225472 -0.0064014963 -0.0062091753 -0.0095754318 -0.0034198819 -10.225472 0 135900 -10.225472 -10.225472 0.0051364767 0.0040319839 0.0089332401 0.002444206 -10.225472 0 136000 -10.225472 -10.225472 0.0064039396 0.0074963116 0.0038085179 0.0079069894 -10.225472 0 136100 -10.225472 -10.225472 0.0011482809 0.0014476109 0.00090300463 0.0010942271 -10.225472 0 136200 -10.225472 -10.225472 -1.174573e-05 -1.5639161e-05 3.4212103e-05 -5.3810132e-05 -10.225472 0 136300 -10.225472 -10.225472 -7.4548574e-07 -9.2163997e-07 -1.5190695e-06 2.0425226e-07 -10.225472 0 136395 -10.225472 -10.225472 -3.2332784e-09 -4.6324786e-09 -9.7028965e-10 -4.0970671e-09 -10.225472 0 Loop time of 26.9723 on 1 procs for 1052 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 = -10.2244874249 -10.2254718494 -10.2254718494 Force two-norm initial, final = 0.132281 1.64834e-11 Force max component initial, final = 0.129351 1.21386e-11 Final line search alpha, max atom move = 1 1.21386e-11 Iterations, force evaluations = 1052 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 97.20 Neigh | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.55 Comm | 0.19957 | 0.19957 | 0.19957 | 0.0 | 0.74 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 0.01 Other | | 0.4036 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138933 ave 138933 max 138933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138933 Ave neighs/atom = 1197.7 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 : 136395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136395 -10.218223 -10.218223 14.364594 -1.2829805 -0.099595326 44.476358 -10.218223 0 136400 -10.218681 -10.218681 -45.228722 -50.267525 -51.477141 -33.941501 -10.218681 0 136500 -10.218991 -10.218991 0.19588411 0.012311728 -0.81246954 1.3878101 -10.218991 0 136600 -10.219014 -10.219014 -0.003219214 0.23417182 -0.039160164 -0.2046693 -10.219014 0 136700 -10.219018 -10.219018 0.035622633 -0.26633414 -0.10233564 0.47553768 -10.219018 0 136800 -10.21902 -10.21902 0.028758334 0.0403904 0.019584677 0.026299925 -10.21902 0 136900 -10.21902 -10.21902 -0.020347477 -0.016541296 -0.025510756 -0.018990379 -10.21902 0 137000 -10.21902 -10.21902 -0.009489794 -0.006018633 -0.0071751727 -0.015275576 -10.21902 0 137100 -10.21902 -10.21902 -2.3109535e-05 -0.0001474277 0.00010022143 -2.2122335e-05 -10.21902 0 137154 -10.21902 -10.21902 -0.00011055035 -9.2329031e-05 7.0305471e-05 -0.00030962748 -10.21902 0 Loop time of 18.2674 on 1 procs for 759 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 = -10.2182228472 -10.2190200131 -10.2190200131 Force two-norm initial, final = 0.119135 8.93479e-07 Force max component initial, final = 0.11653 8.11222e-07 Final line search alpha, max atom move = 1 8.11222e-07 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.728 | 17.728 | 17.728 | 0.0 | 97.05 Neigh | 0.087497 | 0.087497 | 0.087497 | 0.0 | 0.48 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.70 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.01 Other | | 0.3219 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 1197.02 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 : 137154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137154 -10.212858 -10.212858 12.393094 -1.7768232 0.077707788 38.878396 -10.212858 0 137200 -10.21344 -10.21344 -0.53972908 1.5056984 -1.8981106 -1.2267751 -10.21344 0 137300 -10.213469 -10.213469 -0.071990986 -0.034626342 -0.136685 -0.044661618 -10.213469 0 137400 -10.213469 -10.213469 0.047383953 -0.01052177 0.1141295 0.038544128 -10.213469 0 137500 -10.213469 -10.213469 0.016889916 0.029275381 -0.010852256 0.032246622 -10.213469 0 137600 -10.213469 -10.213469 0.0058023909 0.004290294 0.006779431 0.0063374476 -10.213469 0 137700 -10.213469 -10.213469 -1.7301227e-06 0.00010403667 -3.3491525e-05 -7.5735515e-05 -10.213469 0 137800 -10.213469 -10.213469 -1.5989413e-05 -4.8631813e-05 2.9202675e-06 -2.256693e-06 -10.213469 0 137860 -10.213469 -10.213469 1.3446894e-09 1.3402171e-07 1.8415043e-07 -3.1413807e-07 -10.213469 0 Loop time of 18.4887 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2128582264 -10.2134692458 -10.2134692458 Force two-norm initial, final = 0.104197 2.35584e-09 Force max component initial, final = 0.101919 8.23501e-10 Final line search alpha, max atom move = 0.5 4.11751e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 97.35 Neigh | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.23 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.58 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.3394 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138797 ave 138797 max 138797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138797 Ave neighs/atom = 1196.53 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 : 137860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137860 -10.208366 -10.208366 10.39015 -1.9720439 0.15968836 32.982805 -10.208366 0 137900 -10.208786 -10.208786 0.8502677 0.76157182 1.280542 0.50868925 -10.208786 0 138000 -10.208808 -10.208808 0.025893219 -0.14795281 0.11392884 0.11170363 -10.208808 0 138100 -10.208809 -10.208809 -0.20154608 -0.098518992 -0.076904399 -0.42921485 -10.208809 0 138200 -10.208809 -10.208809 -0.0029021466 -0.014313755 -0.022692106 0.028299421 -10.208809 0 138300 -10.208809 -10.208809 0.0076723151 0.0050468132 0.010036284 0.0079338475 -10.208809 0 138400 -10.208809 -10.208809 -0.0011162665 -0.0010975619 -0.0020795357 -0.00017170196 -10.208809 0 138500 -10.208809 -10.208809 -0.00045162316 -0.00047023638 -0.00035606083 -0.00052857228 -10.208809 0 138600 -10.208809 -10.208809 -1.8590424e-05 0.00036987057 -0.00024977102 -0.00017587083 -10.208809 0 138700 -10.208809 -10.208809 -3.2147749e-06 2.8069862e-05 1.5174065e-05 -5.2888251e-05 -10.208809 0 138800 -10.208809 -10.208809 -8.6675676e-06 -2.5879836e-05 -2.2640556e-05 2.2517689e-05 -10.208809 0 138816 -10.208809 -10.208809 1.60443e-05 9.9138527e-06 9.7200798e-06 2.8498968e-05 -10.208809 0 Loop time of 25.3997 on 1 procs for 956 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 = -10.2083655432 -10.208809374 -10.208809374 Force two-norm initial, final = 0.0884627 8.43222e-08 Force max component initial, final = 0.0865066 7.47464e-08 Final line search alpha, max atom move = 1 7.47464e-08 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.07 | 24.07 | 24.07 | 0.0 | 94.77 Neigh | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.35 Comm | 0.29536 | 0.29536 | 0.29536 | 0.0 | 1.16 Output | 0.017281 | 0.017281 | 0.017281 | 0.0 | 0.07 Modify | 0.044384 | 0.044384 | 0.044384 | 0.0 | 0.17 Other | | 0.8842 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138886 ave 138886 max 138886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138886 Ave neighs/atom = 1197.29 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 : 138816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138816 -10.2047 -10.2047 8.4582257 -1.9163337 0.1554596 27.135551 -10.2047 0 138900 -10.204997 -10.204997 -1.9888826 -1.5857015 -1.7671357 -2.6138105 -10.204997 0 139000 -10.205004 -10.205004 -0.16745776 -0.29675742 0.015878351 -0.22149421 -10.205004 0 139100 -10.205004 -10.205004 0.020522673 0.018708323 0.019565872 0.023293823 -10.205004 0 139200 -10.205004 -10.205004 0.00035356136 0.00055403693 0.00035685548 0.00014979168 -10.205004 0 139300 -10.205004 -10.205004 -5.8423127e-05 -1.0269791e-05 -5.1610712e-05 -0.00011338888 -10.205004 0 139303 -10.205004 -10.205004 -0.00032384203 0.00038316295 -0.0006563019 -0.00069838715 -10.205004 0 Loop time of 10.9617 on 1 procs for 487 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 = -10.2046997796 -10.2050036535 -10.2050036535 Force two-norm initial, final = 0.0728307 2.71222e-06 Force max component initial, final = 0.071201 1.83251e-06 Final line search alpha, max atom move = 1 1.83251e-06 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.42 Neigh | 0.054076 | 0.054076 | 0.054076 | 0.0 | 0.49 Comm | 0.085509 | 0.085509 | 0.085509 | 0.0 | 0.78 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0027328 | 0.0027328 | 0.0027328 | 0.0 | 0.02 Other | | 0.1403 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 139303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139303 -10.201817 -10.201817 6.6299728 -1.6808498 0.13018544 21.440583 -10.201817 0 139400 -10.202007 -10.202007 0.12252738 0.17926819 0.25759566 -0.069281719 -10.202007 0 139500 -10.202009 -10.202009 0.055188167 0.16175516 0.072354062 -0.068544726 -10.202009 0 139600 -10.202009 -10.202009 -0.0078610597 -0.0097653998 -0.0068434574 -0.0069743218 -10.202009 0 139700 -10.202009 -10.202009 -0.00014030062 -5.708942e-05 -2.964439e-05 -0.00033416806 -10.202009 0 139800 -10.202009 -10.202009 -9.6372633e-05 -0.0001799796 -9.1859898e-05 -1.7278402e-05 -10.202009 0 139810 -10.202009 -10.202009 1.9561138e-07 2.4304791e-05 -2.4285404e-05 5.6744769e-07 -10.202009 0 Loop time of 11.1218 on 1 procs for 507 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 = -10.2018166064 -10.2020089543 -10.2020089543 Force two-norm initial, final = 0.0575796 9.32503e-08 Force max component initial, final = 0.0562783 6.38166e-08 Final line search alpha, max atom move = 1 6.38166e-08 Iterations, force evaluations = 507 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 97.81 Neigh | 0.029996 | 0.029996 | 0.029996 | 0.0 | 0.27 Comm | 0.058012 | 0.058012 | 0.058012 | 0.0 | 0.52 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.1539 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138821 ave 138821 max 138821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138821 Ave neighs/atom = 1196.73 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 : 139810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139810 -10.199675 -10.199675 4.8899508 -1.3511518 0.12273016 15.898274 -10.199675 0 139900 -10.199779 -10.199779 -0.094008264 0.10490604 -0.20406733 -0.1828635 -10.199779 0 140000 -10.199781 -10.199781 -0.087101816 -0.19318556 -0.21053766 0.14241777 -10.199781 0 140100 -10.199781 -10.199781 0.21578189 0.25038184 0.18466831 0.21229552 -10.199781 0 140200 -10.199783 -10.199783 0.016842782 0.015571348 0.014170075 0.020786922 -10.199783 0 140300 -10.199783 -10.199783 0.0047101422 0.002652254 -0.00031481126 0.011792984 -10.199783 0 140400 -10.199783 -10.199783 -0.0024862848 -0.0063837248 -0.0044671012 0.0033919717 -10.199783 0 140500 -10.199783 -10.199783 -0.00071836042 -0.00045389425 -0.00066508001 -0.001036107 -10.199783 0 140516 -10.199783 -10.199783 -4.0474443e-07 4.9579982e-07 -8.8439356e-07 -8.2563956e-07 -10.199783 0 Loop time of 16.1746 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1996748599 -10.1997828592 -10.1997828592 Force two-norm initial, final = 0.0427251 1.6233e-07 Force max component initial, final = 0.0417427 3.44038e-08 Final line search alpha, max atom move = 0.5 1.72019e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.816 | 15.816 | 15.816 | 0.0 | 97.78 Neigh | 0.049768 | 0.049768 | 0.049768 | 0.0 | 0.31 Comm | 0.087733 | 0.087733 | 0.087733 | 0.0 | 0.54 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.2196 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 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 : 140516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140516 -10.198243 -10.198243 3.2479777 -0.93607173 0.069456661 10.610548 -10.198243 0 140600 -10.198291 -10.198291 -0.026134121 -0.10345116 -0.029862653 0.054911454 -10.198291 0 140700 -10.198292 -10.198292 0.082725021 0.03777977 0.20574206 0.0046532313 -10.198292 0 140800 -10.198292 -10.198292 0.0090366727 -0.026400258 -0.042913325 0.0964236 -10.198292 0 140900 -10.198292 -10.198292 0.00092080964 0.002971082 -0.00089454141 0.00068588831 -10.198292 0 141000 -10.198292 -10.198292 -0.00080703071 -0.0033293129 -0.011366423 0.012274644 -10.198292 0 141100 -10.198292 -10.198292 -0.00099235385 -0.001607717 -0.00036167726 -0.0010076673 -10.198292 0 141151 -10.198292 -10.198292 0.00016882312 0.00044660963 -0.00017458889 0.00023444862 -10.198292 0 Loop time of 13.397 on 1 procs for 635 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 = -10.1982426016 -10.1982918787 -10.1982918787 Force two-norm initial, final = 0.0285277 1.42482e-06 Force max component initial, final = 0.0278653 1.17307e-06 Final line search alpha, max atom move = 1 1.17307e-06 Iterations, force evaluations = 635 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 97.92 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.13 Comm | 0.070969 | 0.070969 | 0.070969 | 0.0 | 0.53 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.1884 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 1196.93 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141151 -10.197498 -10.197498 1.6836349 -0.49145071 0.034535506 5.50782 -10.197498 0 141200 -10.19751 -10.19751 -0.015029062 -0.17096001 -0.19117078 0.31704361 -10.19751 0 141300 -10.197512 -10.197512 -0.05758842 -0.095184525 0.10239666 -0.17997739 -10.197512 0 141400 -10.197512 -10.197512 0.08028219 0.034504786 0.098910983 0.1074308 -10.197512 0 141500 -10.197512 -10.197512 -0.029137252 -0.014941492 -0.067994449 -0.004475814 -10.197512 0 141600 -10.197512 -10.197512 0.00056579103 0.005588777 -0.0044691671 0.00057776321 -10.197512 0 141700 -10.197512 -10.197512 0.00022377071 3.7687278e-05 0.00026590898 0.00036771587 -10.197512 0 141800 -10.197512 -10.197512 8.1465518e-06 2.2331695e-05 -2.4966523e-06 4.6046133e-06 -10.197512 0 141854 -10.197512 -10.197512 -2.2904443e-08 -2.326823e-07 -2.3575538e-07 3.9972435e-07 -10.197512 0 Loop time of 16.6299 on 1 procs for 703 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1974981204 -10.1975122335 -10.1975122335 Force two-norm initial, final = 0.0148229 2.47369e-09 Force max component initial, final = 0.0144668 1.04991e-09 Final line search alpha, max atom move = 0.5 5.24956e-10 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.324 | 16.324 | 16.324 | 0.0 | 98.16 Neigh | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 0.06 Comm | 0.079553 | 0.079553 | 0.079553 | 0.0 | 0.48 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.01 Other | | 0.2153 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141854 -10.19743 -10.19743 0.16415989 -0.030979912 -0.020859372 0.54431894 -10.19743 0 141900 -10.197431 -10.197431 -0.030896909 0.059095364 -0.02090242 -0.13088367 -10.197431 0 142000 -10.197431 -10.197431 -0.0047612232 -0.0025159754 -0.0073597733 -0.0044079209 -10.197431 0 142100 -10.197431 -10.197431 0.0011495283 0.001834701 0.0014097308 0.00020415303 -10.197431 0 142200 -10.197431 -10.197431 -0.0007071657 -0.00088952425 -0.00023259408 -0.00099937877 -10.197431 0 142300 -10.197431 -10.197431 -4.4125095e-06 5.4184932e-05 -0.00032487631 0.00025745385 -10.197431 0 142400 -10.197431 -10.197431 -4.2153497e-06 -3.5285505e-06 -2.0430785e-06 -7.0744199e-06 -10.197431 0 142500 -10.197431 -10.197431 3.181785e-07 2.6286258e-06 4.4976637e-06 -6.171754e-06 -10.197431 0 142538 -10.197431 -10.197431 8.6746243e-08 1.5798443e-07 1.3198485e-07 -2.9730554e-08 -10.197431 0 Loop time of 16.9235 on 1 procs for 684 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 = -10.1974300987 -10.1974310687 -10.1974310687 Force two-norm initial, final = 0.00162772 5.60233e-10 Force max component initial, final = 0.00142981 4.14995e-10 Final line search alpha, max atom move = 1 4.14995e-10 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.609 | 16.609 | 16.609 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.59 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.2122 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142538 -10.198038 -10.198038 -1.2859909 0.39927999 -0.054158978 -4.2030937 -10.198038 0 142600 -10.198046 -10.198046 -0.13701945 0.026196636 -0.2774213 -0.15983367 -10.198046 0 142700 -10.198047 -10.198047 -0.020727178 -0.00033694659 -0.17309224 0.11124765 -10.198047 0 142800 -10.198047 -10.198047 -0.022104805 0.033138442 -0.089977384 -0.0094754737 -10.198047 0 142900 -10.198047 -10.198047 -0.046548357 -0.09403352 -0.074091194 0.028479643 -10.198047 0 143000 -10.198047 -10.198047 -0.018782062 -0.031723471 -0.035383597 0.010760883 -10.198047 0 143100 -10.198047 -10.198047 -0.0033956511 -0.0043593835 0.00064772008 -0.0064752899 -10.198047 0 143200 -10.198047 -10.198047 -0.0013671572 0.00014894999 -0.0031499351 -0.0011004864 -10.198047 0 143300 -10.198047 -10.198047 -6.5498326e-05 4.6932472e-06 4.6633156e-06 -0.00020585154 -10.198047 0 143400 -10.198047 -10.198047 -5.6559084e-06 3.0270551e-07 -6.3317711e-06 -1.093866e-05 -10.198047 0 143500 -10.198047 -10.198047 -5.3233477e-07 -7.2882853e-07 -5.3115548e-07 -3.370203e-07 -10.198047 0 143600 -10.198047 -10.198047 -3.3419946e-10 -2.5268985e-09 -1.8895273e-09 3.4138274e-09 -10.198047 0 143607 -10.198047 -10.198047 1.8004696e-09 6.5428645e-09 -1.991121e-09 8.4966535e-10 -10.198047 0 Loop time of 27.3755 on 1 procs for 1069 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 = -10.1980383861 -10.1980473001 -10.1980473001 Force two-norm initial, final = 0.0113278 1.96311e-11 Force max component initial, final = 0.0110407 1.71857e-11 Final line search alpha, max atom move = 1 1.71857e-11 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.845 | 26.845 | 26.845 | 0.0 | 98.06 Neigh | 0.004951 | 0.004951 | 0.004951 | 0.0 | 0.02 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.49 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.01 Other | | 0.3894 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138796 ave 138796 max 138796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138796 Ave neighs/atom = 1196.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143607 -10.199333 -10.199333 -2.7389079 0.79971466 -0.090708804 -8.9257294 -10.199333 0 143700 -10.19937 -10.19937 0.097707744 0.093874274 0.17817223 0.021076731 -10.19937 0 143800 -10.19937 -10.19937 -0.027493213 -0.011869515 -0.014883048 -0.055727075 -10.19937 0 143900 -10.19937 -10.19937 -0.00076755567 -0.0029766158 -0.0071521842 0.007826133 -10.19937 0 144000 -10.19937 -10.19937 -0.00084587921 -0.0010141988 0.0032617496 -0.0047851884 -10.19937 0 144100 -10.19937 -10.19937 0.00021388022 0.00013782445 0.00032144129 0.00018237492 -10.19937 0 144200 -10.19937 -10.19937 -3.4413602e-08 -6.3492807e-07 1.0200394e-07 4.2968333e-07 -10.19937 0 144279 -10.19937 -10.19937 1.2278046e-08 3.0301742e-09 6.2330041e-08 -2.8526076e-08 -10.19937 0 Loop time of 17.6315 on 1 procs for 672 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1993327391 -10.1993703939 -10.1993703939 Force two-norm initial, final = 0.0240024 2.56114e-10 Force max component initial, final = 0.0234448 1.63699e-10 Final line search alpha, max atom move = 1 1.63699e-10 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 97.92 Neigh | 0.020178 | 0.020178 | 0.020178 | 0.0 | 0.11 Comm | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.59 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.2416 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 1196.94 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 : 144279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144279 -10.201335 -10.201335 -4.1594166 1.1779819 -0.12307292 -13.533159 -10.201335 0 144300 -10.201409 -10.201409 0.43302312 0.54684556 0.61934521 0.1328786 -10.201409 0 144400 -10.201421 -10.201421 0.035365788 -0.1560098 0.05672097 0.20538619 -10.201421 0 144500 -10.201422 -10.201422 0.053035435 0.0011575645 0.11672613 0.041222609 -10.201422 0 144600 -10.201422 -10.201422 0.063109784 0.1504925 0.0061734954 0.03266336 -10.201422 0 144700 -10.201422 -10.201422 0.01279112 0.020239303 0.013252743 0.0048813138 -10.201422 0 144800 -10.201422 -10.201422 -0.0091914657 -0.013169743 -0.012251661 -0.0021529928 -10.201422 0 144900 -10.201422 -10.201422 0.011691331 0.0034939667 0.016333372 0.015246654 -10.201422 0 145000 -10.201422 -10.201422 -0.0053396091 -0.00844714 -0.0023845936 -0.0051870936 -10.201422 0 145100 -10.201422 -10.201422 -0.0013918405 -0.0029092398 -5.6711471e-05 -0.0012095703 -10.201422 0 145200 -10.201422 -10.201422 -7.5518861e-05 -0.00021993945 4.7930614e-05 -5.4547745e-05 -10.201422 0 145300 -10.201422 -10.201422 -2.0305321e-05 -9.5697347e-05 4.3206137e-05 -8.4247512e-06 -10.201422 0 145354 -10.201422 -10.201422 6.5576009e-06 -6.2035362e-06 3.4828729e-05 -8.95239e-06 -10.201422 0 Loop time of 27.5037 on 1 procs for 1075 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 = -10.2013345248 -10.2014217247 -10.2014217247 Force two-norm initial, final = 0.0363758 9.8183e-08 Force max component initial, final = 0.0355421 9.1454e-08 Final line search alpha, max atom move = 1 9.1454e-08 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 97.76 Neigh | 0.025698 | 0.025698 | 0.025698 | 0.0 | 0.09 Comm | 0.14035 | 0.14035 | 0.14035 | 0.0 | 0.51 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 0.4487 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 1196.74 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 : 145354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145354 -10.204075 -10.204075 -5.6063149 1.4198751 -0.1605146 -18.078305 -10.204075 0 145400 -10.204225 -10.204225 -0.010188614 0.14346697 -0.51301036 0.33897755 -10.204225 0 145500 -10.204232 -10.204232 -0.39531489 0.12448703 -0.7534188 -0.5570129 -10.204232 0 145600 -10.204233 -10.204233 0.030300039 0.030776962 0.071197697 -0.011074541 -10.204233 0 145700 -10.204233 -10.204233 -0.010110892 -0.038301301 0.039159015 -0.031190391 -10.204233 0 145800 -10.204233 -10.204233 -0.080689475 -0.072967012 -0.074166372 -0.09493504 -10.204233 0 145900 -10.204233 -10.204233 -0.0072909288 -0.0231826 -0.025650606 0.026960419 -10.204233 0 146000 -10.204233 -10.204233 0.0038402713 0.0070891225 -0.002451424 0.0068831154 -10.204233 0 146100 -10.204233 -10.204233 0.00059003853 0.001041894 0.0019456175 -0.0012173959 -10.204233 0 146133 -10.204233 -10.204233 -9.77682e-07 -1.344078e-05 5.3463729e-06 5.1613607e-06 -10.204233 0 Loop time of 20.7499 on 1 procs for 779 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2040746703 -10.2042329567 -10.2042329567 Force two-norm initial, final = 0.0485556 7.97896e-07 Force max component initial, final = 0.0474694 1.73028e-07 Final line search alpha, max atom move = 0.5 8.6514e-08 Iterations, force evaluations = 779 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.271 | 20.271 | 20.271 | 0.0 | 97.69 Neigh | 0.015667 | 0.015667 | 0.015667 | 0.0 | 0.08 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.70 Output | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.3162 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138789 ave 138789 max 138789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138789 Ave neighs/atom = 1196.46 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 : 146133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146133 -10.207593 -10.207593 -7.0546145 1.582658 -0.16757986 -22.578922 -10.207593 0 146200 -10.207841 -10.207841 0.30201331 1.178457 -0.25441584 -0.01800124 -10.207841 0 146300 -10.207844 -10.207844 -0.044101715 -0.13630454 -0.066207118 0.070206515 -10.207844 0 146400 -10.207844 -10.207844 -0.040111861 -0.058563824 -0.10838038 0.046608621 -10.207844 0 146500 -10.207844 -10.207844 -0.0036642376 0.014469101 0.040668439 -0.066130253 -10.207844 0 146600 -10.207845 -10.207845 -0.0018277497 -0.00075560305 0.0012280808 -0.0059557268 -10.207845 0 146683 -10.207845 -10.207845 -0.00017487013 2.9678934e-05 -0.0001439024 -0.00041038693 -10.207845 0 Loop time of 12.7187 on 1 procs for 550 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 = -10.2075931337 -10.2078446043 -10.2078446043 Force two-norm initial, final = 0.0606012 1.79515e-06 Force max component initial, final = 0.0592707 1.07728e-06 Final line search alpha, max atom move = 1 1.07728e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.421 | 12.421 | 12.421 | 0.0 | 97.66 Neigh | 0.023349 | 0.023349 | 0.023349 | 0.0 | 0.18 Comm | 0.060797 | 0.060797 | 0.060797 | 0.0 | 0.48 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.2128 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138875 ave 138875 max 138875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138875 Ave neighs/atom = 1197.2 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 : 146683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146683 -10.211933 -10.211933 -8.5318722 1.5947661 -0.18535066 -27.005032 -10.211933 0 146700 -10.212243 -10.212243 1.2302915 0.42689881 1.0452646 2.2187111 -10.212243 0 146800 -10.212299 -10.212299 0.56241046 1.3349206 0.55562471 -0.20331398 -10.212299 0 146900 -10.2123 -10.2123 -0.002354376 0.027859736 -0.010012265 -0.024910598 -10.2123 0 147000 -10.2123 -10.2123 -0.0077010629 -0.0097392859 -0.019011072 0.0056471691 -10.2123 0 147100 -10.2123 -10.2123 0.0010375215 -0.0011552143 0.001254976 0.0030128026 -10.2123 0 147200 -10.2123 -10.2123 -3.6528747e-05 -4.0463451e-05 -2.8978054e-05 -4.0144735e-05 -10.2123 0 147261 -10.2123 -10.2123 -8.3865461e-06 -1.4451813e-05 -2.7059162e-05 1.6351337e-05 -10.2123 0 Loop time of 14.3006 on 1 procs for 578 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 = -10.2119329913 -10.2123000006 -10.2123000006 Force two-norm initial, final = 0.0724258 9.25193e-08 Force max component initial, final = 0.070865 7.09809e-08 Final line search alpha, max atom move = 1 7.09809e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 97.62 Neigh | 0.056856 | 0.056856 | 0.056856 | 0.0 | 0.40 Comm | 0.082644 | 0.082644 | 0.082644 | 0.0 | 0.58 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.01 Other | | 0.1997 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 1196.51 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 : 147261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147261 -10.217136 -10.217136 -9.9811179 1.4380024 -0.12108894 -31.260267 -10.217136 0 147300 -10.217605 -10.217605 0.49289794 1.1735085 0.8394668 -0.53428145 -10.217605 0 147400 -10.217636 -10.217636 -0.10626737 -0.083278612 -0.28288857 0.047365074 -10.217636 0 147500 -10.217637 -10.217637 -0.17046268 -0.079046178 -0.22180483 -0.21053705 -10.217637 0 147600 -10.217638 -10.217638 -0.051172402 -0.13025595 -0.062219778 0.038958525 -10.217638 0 147700 -10.217638 -10.217638 0.015428023 0.012843471 0.021176158 0.012264441 -10.217638 0 147800 -10.217638 -10.217638 -0.00020965228 -8.5674407e-05 -0.00019367228 -0.00034961017 -10.217638 0 147900 -10.217638 -10.217638 2.7186886e-05 1.9671385e-05 4.4528213e-05 1.7361059e-05 -10.217638 0 147970 -10.217638 -10.217638 1.2716076e-08 1.4340629e-06 1.6086351e-06 -3.0045497e-06 -10.217638 0 Loop time of 16.5451 on 1 procs for 709 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2171355565 -10.2176384638 -10.2176384638 Force two-norm initial, final = 0.0837793 1.9428e-08 Force max component initial, final = 0.0819974 7.88114e-09 Final line search alpha, max atom move = 0.5 3.94057e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 97.21 Neigh | 0.099963 | 0.099963 | 0.099963 | 0.0 | 0.60 Comm | 0.088416 | 0.088416 | 0.088416 | 0.0 | 0.53 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.01 Other | | 0.2717 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 1196.83 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 : 147970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147970 -10.223225 -10.223225 -11.376195 1.0981889 -0.024671845 -35.202103 -10.223225 0 148000 -10.223819 -10.223819 -2.4291539 -2.0319149 0.53908883 -5.7946358 -10.223819 0 148100 -10.223868 -10.223868 -0.1051298 0.31055731 0.48829111 -1.1142378 -10.223868 0 148200 -10.223873 -10.223873 0.013916975 -0.21591826 -0.21493877 0.47260796 -10.223873 0 148300 -10.223876 -10.223876 -0.018050863 0.3072843 0.15498626 -0.51642315 -10.223876 0 148400 -10.223879 -10.223879 -0.094034019 -0.18538328 -0.078196347 -0.018522423 -10.223879 0 148500 -10.223879 -10.223879 0.0062421328 0.0075596726 0.01295383 -0.0017871042 -10.223879 0 148600 -10.223879 -10.223879 0.0027878439 0.0014841103 0.0049067221 0.0019726994 -10.223879 0 148700 -10.223879 -10.223879 -0.00023188584 -0.0011891541 0.00051318471 -1.9688132e-05 -10.223879 0 148800 -10.223879 -10.223879 -5.6211233e-05 -4.2850176e-05 -9.5145519e-05 -3.0638004e-05 -10.223879 0 148900 -10.223879 -10.223879 -2.1591209e-07 -1.5705795e-07 -3.1967892e-07 -1.709994e-07 -10.223879 0 148952 -10.223879 -10.223879 -2.665054e-07 -2.0594885e-09 -6.6146778e-07 -1.3598892e-07 -10.223879 0 Loop time of 24.8213 on 1 procs for 982 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 = -10.2232247233 -10.2238786923 -10.2238786923 Force two-norm initial, final = 0.0942939 1.77319e-09 Force max component initial, final = 0.0922928 1.73341e-09 Final line search alpha, max atom move = 1 1.73341e-09 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.216 | 24.216 | 24.216 | 0.0 | 97.56 Neigh | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.47 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.45 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.01 Other | | 0.3736 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138896 ave 138896 max 138896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138896 Ave neighs/atom = 1197.38 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 : 148952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148952 -10.230183 -10.230183 -12.675841 0.43011973 0.19333395 -38.650978 -10.230183 0 149000 -10.230951 -10.230951 -1.1281764 0.66655664 -1.3192701 -2.7318157 -10.230951 0 149100 -10.230988 -10.230988 0.12723195 -0.34040717 0.14788317 0.57421987 -10.230988 0 149200 -10.230989 -10.230989 -0.051098927 -0.071882831 0.042907798 -0.12432175 -10.230989 0 149300 -10.23099 -10.23099 0.043072592 0.094765353 0.068450321 -0.033997897 -10.23099 0 149400 -10.23099 -10.23099 -0.0061726412 -0.00074668227 0.00072051044 -0.018491752 -10.23099 0 149500 -10.23099 -10.23099 -0.00011457968 0.00020680293 -0.00031116446 -0.0002393775 -10.23099 0 149508 -10.23099 -10.23099 -3.8796739e-05 -1.0352129e-05 -0.00013060413 2.4566042e-05 -10.23099 0 Loop time of 12.5374 on 1 procs for 556 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 = -10.2301826102 -10.2309898751 -10.2309898751 Force two-norm initial, final = 0.103493 7.07924e-07 Force max component initial, final = 0.101281 3.42056e-07 Final line search alpha, max atom move = 1 3.42056e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 96.86 Neigh | 0.075401 | 0.075401 | 0.075401 | 0.0 | 0.60 Comm | 0.064429 | 0.064429 | 0.064429 | 0.0 | 0.51 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.2529 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 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 : 149508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149508 -10.237907 -10.237907 -13.760046 -0.6315417 0.56436285 -41.212959 -10.237907 0 149600 -10.238835 -10.238835 -0.26965109 -0.38127522 -0.50607662 0.078398577 -10.238835 0 149700 -10.238845 -10.238845 0.04670029 0.087111523 0.044846012 0.0081433359 -10.238845 0 149800 -10.238845 -10.238845 0.0083486756 0.0051292191 0.030514013 -0.010597205 -10.238845 0 149900 -10.238845 -10.238845 0.0031960924 0.0015595808 -0.0026990297 0.010727726 -10.238845 0 150000 -10.238845 -10.238845 -0.0073279996 -0.0061868668 -0.010986577 -0.0048105545 -10.238845 0 150100 -10.238845 -10.238845 -0.0010912193 -0.0013998125 -0.00071842576 -0.0011554198 -10.238845 0 150200 -10.238845 -10.238845 -3.4078658e-05 -9.1816671e-06 -3.2912628e-05 -6.0141677e-05 -10.238845 0 150300 -10.238845 -10.238845 2.8584657e-07 5.1688343e-07 -1.5184935e-07 4.9250565e-07 -10.238845 0 150359 -10.238845 -10.238845 -2.2793308e-07 -1.5106439e-07 -2.5341832e-08 -5.0739303e-07 -10.238845 0 Loop time of 21.4745 on 1 procs for 851 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 = -10.2379073202 -10.2388454775 -10.2388454775 Force two-norm initial, final = 0.110369 1.39583e-09 Force max component initial, final = 0.107931 1.32886e-09 Final line search alpha, max atom move = 1 1.32886e-09 Iterations, force evaluations = 851 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.925 | 20.925 | 20.925 | 0.0 | 97.44 Neigh | 0.094705 | 0.094705 | 0.094705 | 0.0 | 0.44 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.72 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.01 Other | | 0.2984 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 1198.58 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 : 150359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150359 -10.246149 -10.246149 -14.315914 -2.0444709 1.21496 -42.118232 -10.246149 0 150400 -10.247089 -10.247089 -0.80199149 1.4055901 -2.8919768 -0.91958774 -10.247089 0 150500 -10.247151 -10.247151 -0.018281099 0.10269377 0.43841233 -0.5959494 -10.247151 0 150600 -10.247152 -10.247152 0.12597035 0.097310951 0.15614577 0.12445432 -10.247152 0 150700 -10.247152 -10.247152 0.0046992996 -0.014730414 -0.0062483485 0.035076661 -10.247152 0 150800 -10.247152 -10.247152 -0.0091210789 0.0085851985 -0.019205042 -0.016743393 -10.247152 0 150900 -10.247152 -10.247152 -0.0019013126 -1.9814468e-05 -0.0032316333 -0.0024524902 -10.247152 0 151000 -10.247152 -10.247152 -3.2500609e-05 -4.2639632e-05 -2.0301651e-05 -3.4560544e-05 -10.247152 0 151100 -10.247152 -10.247152 -8.6065657e-07 -1.6913754e-05 3.6793e-07 1.3963855e-05 -10.247152 0 151200 -10.247152 -10.247152 -4.6118865e-07 -4.7037701e-08 2.1012003e-06 -3.4377285e-06 -10.247152 0 151300 -10.247152 -10.247152 -4.8869655e-07 -4.9703909e-07 2.2276947e-06 -3.1967452e-06 -10.247152 0 151400 -10.247152 -10.247152 -2.0036683e-06 9.2091112e-07 5.0223326e-07 -7.4341492e-06 -10.247152 0 151417 -10.247152 -10.247152 1.8354335e-09 -2.641465e-08 1.1671083e-08 2.0249868e-08 -10.247152 0 Loop time of 28.939 on 1 procs for 1058 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2461489737 -10.2471521273 -10.2471521273 Force two-norm initial, final = 0.112959 1.29594e-09 Force max component initial, final = 0.110234 2.74476e-10 Final line search alpha, max atom move = 0.5 1.37238e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.183 | 28.183 | 28.183 | 0.0 | 97.39 Neigh | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.49 Comm | 0.17342 | 0.17342 | 0.17342 | 0.0 | 0.60 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 0.4384 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 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 : 151417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151417 -10.254423 -10.254423 -14.08241 -3.8864071 2.24516 -40.605984 -10.254423 0 151500 -10.25536 -10.25536 -0.079949926 -0.083901743 -0.084401801 -0.071546235 -10.25536 0 151600 -10.255371 -10.255371 -0.10734575 -0.13915627 -0.086047186 -0.096833786 -10.255371 0 151700 -10.255371 -10.255371 -0.092290271 -0.050558108 -0.046634272 -0.17967843 -10.255371 0 151800 -10.255371 -10.255371 -0.020723477 -0.03490673 -0.011693792 -0.015569909 -10.255371 0 151900 -10.255371 -10.255371 0.0048513063 0.015545998 6.6292765e-05 -0.0010583719 -10.255371 0 152000 -10.255371 -10.255371 -0.00069367942 -0.0029462351 -0.0018162541 0.002681451 -10.255371 0 152100 -10.255371 -10.255371 5.4999283e-05 -0.00017020166 0.00096116119 -0.00062596168 -10.255371 0 152200 -10.255371 -10.255371 -0.00019462746 -0.00082914524 -0.00089876322 0.0011440261 -10.255371 0 152202 -10.255371 -10.255371 0.00033384449 0.0015477899 0.0015237976 -0.0020700541 -10.255371 0 Loop time of 19.2544 on 1 procs for 785 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2544228335 -10.2553710281 -10.2553710281 Force two-norm initial, final = 0.109387 7.85875e-06 Force max component initial, final = 0.106211 5.41507e-06 Final line search alpha, max atom move = 1 5.41507e-06 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.35 Neigh | 0.099914 | 0.099914 | 0.099914 | 0.0 | 0.52 Comm | 0.093247 | 0.093247 | 0.093247 | 0.0 | 0.48 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.3151 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139265 ave 139265 max 139265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139265 Ave neighs/atom = 1200.56 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 : 152202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152202 -10.261949 -10.261949 -12.592597 -5.9481108 3.7417557 -35.571435 -10.261949 0 152300 -10.262656 -10.262656 -0.82074154 -0.56339246 -2.6410791 0.74224692 -10.262656 0 152400 -10.262675 -10.262675 0.081546431 0.66295948 -0.53063162 0.11231144 -10.262675 0 152500 -10.262681 -10.262681 0.08433957 -0.37729691 0.84146687 -0.21115125 -10.262681 0 152600 -10.262684 -10.262684 -0.016596792 -0.060970888 0.01131118 -0.00013066885 -10.262684 0 152700 -10.262684 -10.262684 0.049064826 0.015808511 0.056557441 0.074828526 -10.262684 0 152800 -10.262684 -10.262684 -0.0010860248 -0.018301737 0.021955349 -0.0069116861 -10.262684 0 152900 -10.262684 -10.262684 -0.012284704 -0.027029582 -0.0043007725 -0.0055237574 -10.262684 0 153000 -10.262684 -10.262684 -0.02132961 -0.018695124 -0.039826163 -0.005467542 -10.262684 0 153100 -10.262684 -10.262684 0.00050366205 0.00017203887 0.00045651107 0.0008824362 -10.262684 0 153177 -10.262684 -10.262684 -0.0001171151 -0.00011304832 2.7390247e-05 -0.00026568723 -10.262684 0 Loop time of 24.637 on 1 procs for 975 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 = -10.2619487343 -10.2626844028 -10.2626844028 Force two-norm initial, final = 0.0970543 7.67421e-07 Force max component initial, final = 0.0929883 6.9462e-07 Final line search alpha, max atom move = 1 6.9462e-07 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.991 | 23.991 | 23.991 | 0.0 | 97.38 Neigh | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.68 Comm | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.55 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 0.3409 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139441 ave 139441 max 139441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139441 Ave neighs/atom = 1202.08 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 : 153177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153177 -10.267722 -10.267722 -9.5464046 -7.9159893 5.7102552 -26.43348 -10.267722 0 153200 -10.268082 -10.268082 -0.27590027 -0.15815506 -0.18332867 -0.48621708 -10.268082 0 153300 -10.268131 -10.268131 -0.26094146 -0.51802199 -0.66538507 0.40058269 -10.268131 0 153400 -10.268132 -10.268132 -0.0008978703 -0.025866106 -0.038947346 0.062119841 -10.268132 0 153500 -10.268132 -10.268132 -0.0050067932 -0.070429517 -0.052994031 0.10840317 -10.268132 0 153600 -10.268132 -10.268132 -0.0043069971 -0.0036664225 -0.0035324509 -0.005722118 -10.268132 0 153700 -10.268132 -10.268132 -0.0044143445 -0.0084298636 -0.0076526935 0.0028395236 -10.268132 0 153800 -10.268132 -10.268132 -0.00024862351 -6.4269705e-05 -4.5206813e-05 -0.000636394 -10.268132 0 153900 -10.268132 -10.268132 -0.00046182558 -0.00084210697 0.00018447567 -0.00072784545 -10.268132 0 154000 -10.268132 -10.268132 2.3480713e-05 2.3532887e-05 6.522921e-05 -1.8319958e-05 -10.268132 0 154100 -10.268132 -10.268132 1.0135038e-07 1.2444102e-07 6.6950652e-08 1.1265945e-07 -10.268132 0 154200 -10.268132 -10.268132 3.7022564e-10 -5.5395615e-10 9.2734977e-10 7.3728331e-10 -10.268132 0 154300 -10.268132 -10.268132 -6.5690879e-11 -1.617149e-10 -5.9814987e-12 -2.9376244e-11 -10.268132 0 154352 -10.268132 -10.268132 -1.8208782e-11 -3.6289848e-11 -2.9723895e-11 1.1387396e-11 -10.268132 0 Loop time of 29.4273 on 1 procs for 1175 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 = -10.2677218706 -10.2681318104 -10.2681318104 Force two-norm initial, final = 0.0753084 1.81908e-13 Force max component initial, final = 0.0690669 9.47928e-14 Final line search alpha, max atom move = 1 9.47928e-14 Iterations, force evaluations = 1175 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.756 | 28.756 | 28.756 | 0.0 | 97.72 Neigh | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.49 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.45 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0022418 | 0.0022418 | 0.0022418 | 0.0 | 0.01 Other | | 0.3907 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139485 ave 139485 max 139485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139485 Ave neighs/atom = 1202.46 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 : 154352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154352 -10.270861 -10.270861 -5.1624961 -9.3820822 7.8400571 -13.945463 -10.270861 0 154400 -10.270978 -10.270978 -0.45684821 -0.24969797 -0.051237062 -1.0696096 -10.270978 0 154500 -10.270982 -10.270982 -0.036180641 -0.075897769 0.14407112 -0.17671527 -10.270982 0 154600 -10.270983 -10.270983 -0.015038171 0.043980164 -0.086520369 -0.0025743083 -10.270983 0 154700 -10.270983 -10.270983 0.0055265577 0.042708832 -0.025297584 -0.00083157434 -10.270983 0 154800 -10.270983 -10.270983 0.018813892 0.0014801336 0.0273105 0.027651042 -10.270983 0 154900 -10.270983 -10.270983 0.0015299585 0.0052002312 -0.00011733557 -0.00049302012 -10.270983 0 155000 -10.270983 -10.270983 -0.00023281575 -0.0004735153 0.00099384708 -0.001218779 -10.270983 0 155100 -10.270983 -10.270983 1.5108751e-05 0.00011097686 0.00030906209 -0.00037471269 -10.270983 0 155200 -10.270983 -10.270983 -8.6492306e-07 -6.9910606e-07 -1.386328e-06 -5.0933515e-07 -10.270983 0 155300 -10.270983 -10.270983 2.9434347e-06 2.7712021e-06 6.4335669e-06 -3.7446484e-07 -10.270983 0 155400 -10.270983 -10.270983 5.7832798e-08 4.7038134e-08 1.5778073e-07 -3.132047e-08 -10.270983 0 155408 -10.270983 -10.270983 1.1047818e-08 3.8204116e-08 3.7980141e-09 -8.8586763e-09 -10.270983 0 Loop time of 26.711 on 1 procs for 1056 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2708609175 -10.2709831251 -10.2709831251 Force two-norm initial, final = 0.0492178 1.7961e-10 Force max component initial, final = 0.0364249 9.97866e-11 Final line search alpha, max atom move = 0.5 4.98933e-11 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.172 | 26.172 | 26.172 | 0.0 | 97.98 Neigh | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.08 Comm | 0.13869 | 0.13869 | 0.13869 | 0.0 | 0.52 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.01 Other | | 0.3759 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 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 : 155408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155408 -10.271122 -10.271122 -0.31688612 -9.949648 9.5902008 -0.59121118 -10.271122 0 155500 -10.271135 -10.271135 0.032301556 -0.22321858 0.061295157 0.25882809 -10.271135 0 155600 -10.271136 -10.271136 -0.026985775 -0.044196896 -0.012781027 -0.023979401 -10.271136 0 155700 -10.271136 -10.271136 -0.0076900974 -0.0056329915 -0.0051185784 -0.012318722 -10.271136 0 155800 -10.271136 -10.271136 0.0010515195 0.0030145802 0.0007825392 -0.00064256075 -10.271136 0 155900 -10.271136 -10.271136 -0.0076478203 -0.0087761608 -0.00099786121 -0.013169439 -10.271136 0 155961 -10.271136 -10.271136 0.0011427082 0.0009088002 0.0010561515 0.001463173 -10.271136 0 Loop time of 14.1603 on 1 procs for 553 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 = -10.2711222666 -10.271135749 -10.271135749 Force two-norm initial, final = 0.0361901 5.4534e-06 Force max component initial, final = 0.0259835 3.82105e-06 Final line search alpha, max atom move = 1 3.82105e-06 Iterations, force evaluations = 553 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 97.77 Neigh | 0.0054219 | 0.0054219 | 0.0054219 | 0.0 | 0.04 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 0.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.01 Other | | 0.2167 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139639 ave 139639 max 139639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139639 Ave neighs/atom = 1203.78 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 : 155961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155961 -10.268482 -10.268482 4.9978889 0.95972717 0.54956749 13.484372 -10.268482 0 156000 -10.268571 -10.268571 0.03951872 0.13050498 0.15662453 -0.16857335 -10.268571 0 156100 -10.268575 -10.268575 -0.055099146 -0.049520927 -0.027840931 -0.087935579 -10.268575 0 156200 -10.268576 -10.268576 -0.018992014 -0.013284377 -0.038351491 -0.005340172 -10.268576 0 156300 -10.268576 -10.268576 -0.018492524 -0.017406754 -0.020417712 -0.017653104 -10.268576 0 156400 -10.268576 -10.268576 -0.0001476253 -0.00061364222 0.00018551074 -1.4744425e-05 -10.268576 0 156500 -10.268576 -10.268576 0.00024854859 0.00028363596 0.0002973984 0.00016461142 -10.268576 0 156600 -10.268576 -10.268576 1.9945192e-06 1.7698769e-05 -8.3340852e-06 -3.3811264e-06 -10.268576 0 156700 -10.268576 -10.268576 -1.3145407e-07 -2.871497e-07 -2.0352004e-07 9.6307519e-08 -10.268576 0 156800 -10.268576 -10.268576 -1.396632e-09 -1.805506e-09 -1.5429651e-09 -8.4142496e-10 -10.268576 0 156900 -10.268576 -10.268576 1.2302821e-10 1.5340548e-10 1.4755596e-10 6.8123192e-11 -10.268576 0 156911 -10.268576 -10.268576 5.4800816e-11 7.1853776e-11 6.5932288e-11 2.6616384e-11 -10.268576 0 Loop time of 23.7579 on 1 procs for 950 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 = -10.2684819916 -10.2685759863 -10.2685759863 Force two-norm initial, final = 0.036267 2.88797e-13 Force max component initial, final = 0.0352139 1.87676e-13 Final line search alpha, max atom move = 1 1.87676e-13 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.184 | 23.184 | 23.184 | 0.0 | 97.59 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.15 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 0.58 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.01 Other | | 0.3974 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156911 -10.265978 -10.265978 4.8265073 -8.7693109 9.7193172 13.529516 -10.265978 0 157000 -10.266078 -10.266078 0.30819291 0.61021552 0.078211065 0.23615215 -10.266078 0 157100 -10.266078 -10.266078 -0.03571756 -0.047896329 -0.045009705 -0.014246646 -10.266078 0 157200 -10.266078 -10.266078 0.015447444 0.0068079117 0.0091590956 0.030375325 -10.266078 0 157300 -10.266078 -10.266078 -0.00065878215 0.00034264442 -0.0012400066 -0.0010789843 -10.266078 0 157400 -10.266078 -10.266078 -0.00022028236 -0.0016778176 -0.0002425677 0.0012595383 -10.266078 0 157500 -10.266078 -10.266078 0.00011715546 2.175634e-05 0.00025091137 7.8798662e-05 -10.266078 0 157600 -10.266078 -10.266078 -9.4534318e-06 6.0544195e-06 -2.0592639e-05 -1.3822076e-05 -10.266078 0 157617 -10.266078 -10.266078 -6.9796641e-09 -1.9213616e-08 -7.1585469e-09 5.4331705e-09 -10.266078 0 Loop time of 16.7075 on 1 procs for 706 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2659778015 -10.2660781084 -10.2660781084 Force two-norm initial, final = 0.0498607 5.69674e-09 Force max component initial, final = 0.0353374 1.28823e-09 Final line search alpha, max atom move = 0.5 6.44113e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 98.11 Neigh | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.10 Comm | 0.09314 | 0.09314 | 0.09314 | 0.0 | 0.56 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.2045 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139691 ave 139691 max 139691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139691 Ave neighs/atom = 1204.23 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 : 157617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157617 -10.262328 -10.262328 7.0630627 -7.8039683 9.4405685 19.552588 -10.262328 0 157700 -10.262519 -10.262519 0.0058761486 -0.006436386 -0.00094344817 0.02500828 -10.262519 0 157800 -10.26252 -10.26252 0.036843779 0.011324491 0.013774244 0.085432601 -10.26252 0 157900 -10.26252 -10.26252 -0.013165188 -0.039838978 -0.020528037 0.020871453 -10.26252 0 158000 -10.26252 -10.26252 6.4844694e-05 0.00053810543 8.8087151e-05 -0.00043165849 -10.26252 0 158100 -10.26252 -10.26252 3.8078734e-05 8.9624006e-06 6.7073787e-05 3.8200014e-05 -10.26252 0 158159 -10.26252 -10.26252 1.4140898e-08 -1.2295876e-08 6.1536977e-08 -6.8184075e-09 -10.26252 0 Loop time of 13.9761 on 1 procs for 542 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2623279956 -10.2625195643 -10.2625195643 Force two-norm initial, final = 0.0613996 1.11158e-09 Force max component initial, final = 0.0510768 2.08347e-10 Final line search alpha, max atom move = 0.5 1.04173e-10 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 97.81 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.15 Comm | 0.094219 | 0.094219 | 0.094219 | 0.0 | 0.67 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.1889 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139659 ave 139659 max 139659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139659 Ave neighs/atom = 1203.96 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 : 158159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158159 -10.25845 -10.25845 7.7423798 -6.5816901 8.4409646 21.367865 -10.25845 0 158200 -10.258664 -10.258664 -0.80773304 -0.7210424 -1.6888626 -0.013294122 -10.258664 0 158300 -10.258672 -10.258672 -0.036675598 -0.032481849 -0.024470639 -0.053074304 -10.258672 0 158400 -10.258672 -10.258672 0.0034121882 -0.0072476682 -0.030348739 0.047832972 -10.258672 0 158500 -10.258672 -10.258672 0.0034550849 -0.016801457 0.019244564 0.0079221481 -10.258672 0 158600 -10.258672 -10.258672 0.00044327578 -0.0018257628 -0.00033657234 0.0034921625 -10.258672 0 158700 -10.258672 -10.258672 1.87564e-05 7.4698125e-06 5.6856588e-05 -8.0571994e-06 -10.258672 0 158800 -10.258672 -10.258672 -6.7339577e-06 -7.5502094e-07 -1.0280748e-05 -9.1661042e-06 -10.258672 0 158869 -10.258672 -10.258672 6.1119736e-10 6.3301213e-09 -1.8421839e-09 -2.6543453e-09 -10.258672 0 Loop time of 18.8021 on 1 procs for 710 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2584500525 -10.2586721449 -10.2586721449 Force two-norm initial, final = 0.0637241 8.82299e-10 Force max component initial, final = 0.0558315 2.14481e-10 Final line search alpha, max atom move = 0.5 1.0724e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 97.65 Neigh | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.22 Comm | 0.098482 | 0.098482 | 0.098482 | 0.0 | 0.52 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.3002 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139615 ave 139615 max 139615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139615 Ave neighs/atom = 1203.58 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 : 158869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158869 -10.254877 -10.254877 7.3149297 -5.2755068 7.0544467 20.165849 -10.254877 0 158900 -10.255055 -10.255055 2.1618554 3.5665478 -1.9502522 4.8692706 -10.255055 0 159000 -10.255072 -10.255072 0.0038332252 0.18502757 0.076686782 -0.25021468 -10.255072 0 159100 -10.255072 -10.255072 -0.092988446 -0.078480444 -0.12703543 -0.073449466 -10.255072 0 159200 -10.255072 -10.255072 0.0017303055 0.001030093 -0.0059432266 0.01010405 -10.255072 0 159300 -10.255072 -10.255072 0.00062965366 0.0010389648 0.00083657785 1.3418384e-05 -10.255072 0 159400 -10.255072 -10.255072 -0.0014553095 -0.0012184903 -0.0012224716 -0.0019249666 -10.255072 0 159500 -10.255072 -10.255072 8.9502889e-05 -2.3081181e-05 2.8222931e-05 0.00026336692 -10.255072 0 159575 -10.255072 -10.255072 -8.5865022e-10 2.8270411e-08 -3.232601e-08 1.4796481e-09 -10.255072 0 Loop time of 17.6869 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.254877067 -10.2550720613 -10.2550720613 Force two-norm initial, final = 0.0587289 1.13182e-08 Force max component initial, final = 0.0527042 2.6325e-09 Final line search alpha, max atom move = 0.5 1.31625e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.271 | 17.271 | 17.271 | 0.0 | 97.65 Neigh | 0.030893 | 0.030893 | 0.030893 | 0.0 | 0.17 Comm | 0.095506 | 0.095506 | 0.095506 | 0.0 | 0.54 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.01 Other | | 0.2878 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139562 ave 139562 max 139562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139562 Ave neighs/atom = 1203.12 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159575 -10.251906 -10.251906 6.142391 -4.0547986 5.5135921 16.968379 -10.251906 0 159600 -10.252032 -10.252032 1.4666578 -0.37235641 0.36276106 4.4095689 -10.252032 0 159700 -10.252044 -10.252044 0.065145237 0.12512966 0.122219 -0.051912954 -10.252044 0 159800 -10.252044 -10.252044 -0.05961189 -0.023514885 0.0057802298 -0.16110102 -10.252044 0 159900 -10.252044 -10.252044 -0.054191431 -0.12403165 -0.024021578 -0.014521066 -10.252044 0 160000 -10.252045 -10.252045 -0.035376795 -0.12335038 -0.023017653 0.040237653 -10.252045 0 160100 -10.252045 -10.252045 -0.028776696 -0.091619589 -0.011672181 0.016961682 -10.252045 0 160200 -10.252045 -10.252045 -0.016365883 -0.039163202 -0.018119221 0.008184774 -10.252045 0 160300 -10.252045 -10.252045 0.0054188841 0.002969598 0.015277252 -0.0019901974 -10.252045 0 160400 -10.252045 -10.252045 0.0056721731 0.0033294664 -0.0015842283 0.015271281 -10.252045 0 160500 -10.252045 -10.252045 0.00081230923 0.0029627171 0.00019521393 -0.0007210033 -10.252045 0 160600 -10.252045 -10.252045 8.559636e-05 -0.00032755565 0.00056012011 2.4224622e-05 -10.252045 0 160700 -10.252045 -10.252045 8.1158533e-05 -6.0815674e-05 0.0001295668 0.00017472448 -10.252045 0 160800 -10.252045 -10.252045 -5.333346e-05 -7.8037755e-05 -4.4092139e-05 -3.7870486e-05 -10.252045 0 160900 -10.252045 -10.252045 -5.9215435e-08 3.7754618e-06 -1.441445e-06 -2.5116631e-06 -10.252045 0 161000 -10.252045 -10.252045 -2.6773845e-07 -9.2128723e-08 -4.4956711e-07 -2.6151952e-07 -10.252045 0 161100 -10.252045 -10.252045 -1.1821292e-09 -1.2604503e-09 -9.9627664e-10 -1.2896608e-09 -10.252045 0 161108 -10.252045 -10.252045 -2.2342189e-09 -4.9313031e-09 -3.217551e-11 -1.7391781e-09 -10.252045 0 Loop time of 37.536 on 1 procs for 1533 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 = -10.2519064488 -10.252044965 -10.252044965 Force two-norm initial, final = 0.0488579 2.17632e-11 Force max component initial, final = 0.0443584 1.2895e-11 Final line search alpha, max atom move = 1 1.2895e-11 Iterations, force evaluations = 1533 3063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.662 | 36.662 | 36.662 | 0.0 | 97.67 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 0.04 Comm | 0.26883 | 0.26883 | 0.26883 | 0.0 | 0.72 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.0030396 | 0.0030396 | 0.0030396 | 0.0 | 0.01 Other | | 0.5857 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140185 ave 140185 max 140185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140185 Ave neighs/atom = 1208.49 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 : 161108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161108 -10.249691 -10.249691 4.6312025 -2.8434736 3.956998 12.780083 -10.249691 0 161200 -10.249766 -10.249766 -0.055010635 0.02064634 -0.33264057 0.14696232 -10.249766 0 161300 -10.249768 -10.249768 -0.22128798 -0.29772156 -0.022324466 -0.3438179 -10.249768 0 161400 -10.249769 -10.249769 0.14499464 0.024932723 0.22051057 0.18954064 -10.249769 0 161500 -10.24977 -10.24977 -0.0059488326 0.010796873 0.012868119 -0.04151149 -10.24977 0 161600 -10.24977 -10.24977 0.046143899 0.040662536 0.060768359 0.037000803 -10.24977 0 161700 -10.24977 -10.24977 8.4949735e-05 -0.00090531408 -0.00073035774 0.001890521 -10.24977 0 161800 -10.24977 -10.24977 5.0581218e-05 0.00024866115 0.00096978737 -0.0010667049 -10.24977 0 161900 -10.24977 -10.24977 -9.5009419e-05 0.00041187285 -2.2691351e-05 -0.00067420976 -10.24977 0 162000 -10.24977 -10.24977 0.00020009927 0.00013199729 0.00014265644 0.00032564407 -10.24977 0 162100 -10.24977 -10.24977 -9.4943952e-05 -0.00013087973 -0.00018395937 3.0007246e-05 -10.24977 0 162163 -10.24977 -10.24977 2.6813629e-07 4.5205759e-07 5.6936102e-07 -2.1700974e-07 -10.24977 0 Loop time of 25.0217 on 1 procs for 1055 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.249691186 -10.249770145 -10.249770145 Force two-norm initial, final = 0.036533 8.62411e-09 Force max component initial, final = 0.0334165 2.26996e-09 Final line search alpha, max atom move = 0.5 1.13498e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.489 | 24.489 | 24.489 | 0.0 | 97.87 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 0.11 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 0.55 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.01 Other | | 0.3644 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139488 ave 139488 max 139488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139488 Ave neighs/atom = 1202.48 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 : 162163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162163 -10.248307 -10.248307 2.8897417 -1.7035866 2.3908956 7.981916 -10.248307 0 162200 -10.248336 -10.248336 -0.085680349 -0.72844999 -0.1196988 0.59110775 -10.248336 0 162300 -10.248338 -10.248338 0.093977005 0.23070943 0.40650292 -0.35528134 -10.248338 0 162400 -10.248339 -10.248339 -0.063187581 -0.00089882884 -0.049239149 -0.13942476 -10.248339 0 162500 -10.248339 -10.248339 0.027048811 0.070273904 0.022598915 -0.011726386 -10.248339 0 162600 -10.248339 -10.248339 -0.0076691517 -0.0045845432 -0.0031168034 -0.015306108 -10.248339 0 162700 -10.248339 -10.248339 0.00026763438 0.00071487005 -0.0017640635 0.0018520966 -10.248339 0 162800 -10.248339 -10.248339 0.00024776917 0.0002972011 0.00056304592 -0.00011693951 -10.248339 0 162869 -10.248339 -10.248339 2.8396361e-09 5.2170507e-08 3.3221054e-07 -3.7586214e-07 -10.248339 0 Loop time of 18.3193 on 1 procs for 706 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2483071092 -10.2483389285 -10.2483389285 Force two-norm initial, final = 0.022732 1.71123e-08 Force max component initial, final = 0.020874 4.58536e-09 Final line search alpha, max atom move = 0.5 2.29268e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.972 | 17.972 | 17.972 | 0.0 | 98.10 Neigh | 0.016995 | 0.016995 | 0.016995 | 0.0 | 0.09 Comm | 0.084141 | 0.084141 | 0.084141 | 0.0 | 0.46 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Other | | 0.2444 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139464 ave 139464 max 139464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139464 Ave neighs/atom = 1202.28 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162869 -10.247787 -10.247787 1.1113888 -0.63059913 0.90808152 3.0566841 -10.247787 0 162900 -10.247792 -10.247792 -0.0011242261 -0.061880676 0.051915749 0.0065922485 -10.247792 0 163000 -10.247793 -10.247793 0.013138495 0.03410425 -0.022580999 0.027892232 -10.247793 0 163100 -10.247793 -10.247793 0.0023798154 -0.0041910043 -0.0049073117 0.016237762 -10.247793 0 163200 -10.247793 -10.247793 0.0073651235 0.0058181292 0.010211172 0.0060660692 -10.247793 0 163280 -10.247793 -10.247793 -0.00057334172 -0.00039815935 -0.0012017315 -0.00012013428 -10.247793 0 Loop time of 10.1472 on 1 procs for 411 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 = -10.2477871294 -10.2477926009 -10.2477926009 Force two-norm initial, final = 0.00871832 3.69396e-06 Force max component initial, final = 0.00799455 3.14316e-06 Final line search alpha, max atom move = 1 3.14316e-06 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9434 | 9.9434 | 9.9434 | 0.0 | 97.99 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.22 Comm | 0.062722 | 0.062722 | 0.062722 | 0.0 | 0.62 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Other | | 0.1179 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163280 -10.248141 -10.248141 -0.67593462 0.41602308 -0.54714802 -1.8966789 -10.248141 0 163300 -10.248144 -10.248144 -0.05411388 0.093650006 -0.19598386 -0.060007785 -10.248144 0 163400 -10.248144 -10.248144 -0.017803183 -0.086201174 0.04259681 -0.0098051849 -10.248144 0 163500 -10.248144 -10.248144 0.0016698194 0.004827809 -0.0020335687 0.0022152178 -10.248144 0 163600 -10.248144 -10.248144 0.00038179779 -0.00033244423 0.0013466452 0.00013119238 -10.248144 0 163635 -10.248144 -10.248144 -1.1122877e-06 -1.3141819e-05 5.3781452e-06 4.4268104e-06 -10.248144 0 Loop time of 8.62529 on 1 procs for 355 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2481413162 -10.2481440681 -10.2481440681 Force two-norm initial, final = 0.00544724 6.25256e-07 Force max component initial, final = 0.00496083 1.29888e-07 Final line search alpha, max atom move = 0.5 6.49438e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4465 | 8.4465 | 8.4465 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 0.46 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.1383 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139492 ave 139492 max 139492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139492 Ave neighs/atom = 1202.52 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163635 -10.249362 -10.249362 -2.3819316 1.4508628 -1.9368195 -6.6598381 -10.249362 0 163700 -10.249385 -10.249385 -0.028500086 0.019937289 -0.047316965 -0.058120583 -10.249385 0 163800 -10.249385 -10.249385 -0.018831539 -0.0095893332 -0.0010428678 -0.045862415 -10.249385 0 163900 -10.249385 -10.249385 0.054972339 0.034353828 0.084638697 0.045924493 -10.249385 0 164000 -10.249385 -10.249385 -0.00049137723 -0.00073064346 3.3711635e-05 -0.00077719987 -10.249385 0 164064 -10.249385 -10.249385 -0.00039704467 -0.00077179442 -0.00025770106 -0.00016163853 -10.249385 0 Loop time of 9.87945 on 1 procs for 429 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 = -10.2493618762 -10.2493853232 -10.2493853232 Force two-norm initial, final = 0.0189426 2.21256e-06 Force max component initial, final = 0.0174186 2.01838e-06 Final line search alpha, max atom move = 1 2.01838e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6531 | 9.6531 | 9.6531 | 0.0 | 97.71 Neigh | 0.008544 | 0.008544 | 0.008544 | 0.0 | 0.09 Comm | 0.081101 | 0.081101 | 0.081101 | 0.0 | 0.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.01 Other | | 0.1357 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164064 -10.251419 -10.251419 -3.9589273 2.5060296 -3.3320965 -11.050715 -10.251419 0 164100 -10.251479 -10.251479 -0.31345598 -0.19567205 -0.051898807 -0.6927971 -10.251479 0 164200 -10.251482 -10.251482 0.25488749 0.055587724 0.17787155 0.5312032 -10.251482 0 164300 -10.251483 -10.251483 -0.13271938 -0.050478071 -0.087366876 -0.26031318 -10.251483 0 164400 -10.251483 -10.251483 0.081563076 0.093626112 0.010221935 0.14084118 -10.251483 0 164500 -10.251483 -10.251483 0.021785501 0.02739981 0.037203047 0.00075364574 -10.251483 0 164600 -10.251483 -10.251483 -2.6284476e-05 -4.3385572e-06 5.0216042e-05 -0.00012473091 -10.251483 0 164700 -10.251483 -10.251483 -8.8887525e-06 6.5342712e-06 1.7704899e-06 -3.4971019e-05 -10.251483 0 164800 -10.251483 -10.251483 -1.3505769e-08 -6.7419304e-08 -1.3091816e-08 3.9993812e-08 -10.251483 0 164802 -10.251483 -10.251483 7.1623731e-08 1.0798872e-07 1.6949305e-09 1.0518754e-07 -10.251483 0 Loop time of 17.4061 on 1 procs for 738 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 = -10.2514187891 -10.2514830483 -10.2514830483 Force two-norm initial, final = 0.0315547 4.03954e-10 Force max component initial, final = 0.0289002 2.82362e-10 Final line search alpha, max atom move = 1 2.82362e-10 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17 | 17 | 17 | 0.0 | 97.67 Neigh | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.10 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.73 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.2598 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139521 ave 139521 max 139521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139521 Ave neighs/atom = 1202.77 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 : 164802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164802 -10.254241 -10.254241 -5.3500159 3.5100022 -4.6826983 -14.877352 -10.254241 0 164900 -10.254357 -10.254357 -0.10769308 0.17859272 -0.6059373 0.10426535 -10.254357 0 165000 -10.254358 -10.254358 -0.087523115 -0.17313746 0.00036692604 -0.089798812 -10.254358 0 165100 -10.254359 -10.254359 0.010304399 -0.094035402 0.18589838 -0.060949784 -10.254359 0 165200 -10.254359 -10.254359 0.00545561 0.02146054 0.0067950841 -0.011888794 -10.254359 0 165300 -10.254359 -10.254359 0.0026751152 0.010001555 0.0079689178 -0.0099451268 -10.254359 0 165400 -10.254359 -10.254359 0.00019667916 0.00098616219 0.00084765579 -0.0012437805 -10.254359 0 165429 -10.254359 -10.254359 0.00069694016 0.0010974634 0.00060134728 0.00039200981 -10.254359 0 Loop time of 14.8351 on 1 procs for 627 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 = -10.254241038 -10.2543592488 -10.2543592488 Force two-norm initial, final = 0.0426985 3.4447e-06 Force max component initial, final = 0.038902 2.86893e-06 Final line search alpha, max atom move = 1 2.86893e-06 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.481 | 14.481 | 14.481 | 0.0 | 97.62 Neigh | 0.061363 | 0.061363 | 0.061363 | 0.0 | 0.41 Comm | 0.084965 | 0.084965 | 0.084965 | 0.0 | 0.57 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.2059 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139489 ave 139489 max 139489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139489 Ave neighs/atom = 1202.49 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165429 -10.257686 -10.257686 -6.4670584 4.5213249 -6.0346098 -17.88789 -10.257686 0 165500 -10.257855 -10.257855 0.23844744 0.74272932 1.2895541 -1.3169411 -10.257855 0 165600 -10.257859 -10.257859 0.018459826 0.026624135 3.5298787e-05 0.028720043 -10.257859 0 165700 -10.257859 -10.257859 -0.036384595 -0.043317017 -0.033226605 -0.032610162 -10.257859 0 165778 -10.257859 -10.257859 0.00093213837 0.0016901182 0.00017626805 0.00093002888 -10.257859 0 Loop time of 7.37175 on 1 procs for 349 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2576864991 -10.2578590143 -10.2578590143 Force two-norm initial, final = 0.0518142 5.21824e-06 Force max component initial, final = 0.0467648 4.41701e-06 Final line search alpha, max atom move = 1 4.41701e-06 Iterations, force evaluations = 349 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2004 | 7.2004 | 7.2004 | 0.0 | 97.68 Neigh | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.47 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 0.54 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.09652 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139525 ave 139525 max 139525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139525 Ave neighs/atom = 1202.8 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 : 165778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165778 -10.26149 -10.26149 -6.9676306 5.6438747 -7.2629755 -19.283791 -10.26149 0 165800 -10.26167 -10.26167 -4.6853965 -4.7383705 -2.8302289 -6.4875901 -10.26167 0 165900 -10.261693 -10.261693 0.22035568 0.30328829 0.1889081 0.16887064 -10.261693 0 166000 -10.261695 -10.261695 -0.032743364 -0.086403679 -0.078982327 0.067155915 -10.261695 0 166100 -10.261695 -10.261695 0.0027814262 -0.0029183018 0.0251103 -0.01384772 -10.261695 0 166200 -10.261695 -10.261695 -0.02798328 -0.019623347 -0.028900561 -0.035425933 -10.261695 0 166300 -10.261695 -10.261695 0.00051854906 0.00060537095 -0.00051248404 0.0014627603 -10.261695 0 166400 -10.261695 -10.261695 -2.4729596e-06 2.3085571e-06 9.9085897e-06 -1.9636026e-05 -10.261695 0 166500 -10.261695 -10.261695 -1.0119764e-08 -2.191414e-08 -3.356146e-08 2.5116307e-08 -10.261695 0 166556 -10.261695 -10.261695 7.2120875e-10 1.3532142e-09 1.3841981e-09 -5.7378597e-10 -10.261695 0 Loop time of 18.0704 on 1 procs for 778 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 = -10.2614899401 -10.2616951315 -10.2616951315 Force two-norm initial, final = 0.0569864 1.46731e-11 Force max component initial, final = 0.050402 3.61728e-12 Final line search alpha, max atom move = 1 3.61728e-12 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.66 | 17.66 | 17.66 | 0.0 | 97.73 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 0.16 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.66 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.01 Other | | 0.2621 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139577 ave 139577 max 139577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139577 Ave neighs/atom = 1203.25 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 : 166556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166556 -10.265192 -10.265192 -6.6167487 6.8079574 -8.2863771 -18.371826 -10.265192 0 166600 -10.265375 -10.265375 -0.34774497 -2.430235 0.26407829 1.1229218 -10.265375 0 166700 -10.265382 -10.265382 0.069437383 -0.059799741 0.33760396 -0.069492074 -10.265382 0 166800 -10.265383 -10.265383 -0.064662677 0.021160423 -0.10378197 -0.11136649 -10.265383 0 166900 -10.265383 -10.265383 0.078964344 0.18355413 0.020335963 0.033002936 -10.265383 0 167000 -10.265383 -10.265383 -0.0074094395 -0.0045943099 -0.0059130211 -0.011720988 -10.265383 0 167100 -10.265383 -10.265383 0.0012512865 0.0015912738 0.0016354114 0.00052717412 -10.265383 0 167200 -10.265383 -10.265383 0.0001813692 -0.00030160224 4.1696451e-05 0.0008040134 -10.265383 0 167262 -10.265383 -10.265383 -5.2771653e-09 -1.0978858e-07 1.3014504e-07 -3.6187964e-08 -10.265383 0 Loop time of 15.224 on 1 procs for 706 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2651923332 -10.2653830385 -10.2653830385 Force two-norm initial, final = 0.0566521 1.60719e-08 Force max component initial, final = 0.0480062 3.88811e-09 Final line search alpha, max atom move = 0.5 1.94405e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.901 | 14.901 | 14.901 | 0.0 | 97.88 Neigh | 0.050997 | 0.050997 | 0.050997 | 0.0 | 0.33 Comm | 0.077632 | 0.077632 | 0.077632 | 0.0 | 0.51 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.01 Other | | 0.1922 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139570 ave 139570 max 139570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139570 Ave neighs/atom = 1203.19 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 : 167262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167262 -10.268082 -10.268082 -5.0581278 7.9202624 -8.9471438 -14.147502 -10.268082 0 167300 -10.268194 -10.268194 -0.85022489 -1.8690126 0.0013584589 -0.68302052 -10.268194 0 167400 -10.268199 -10.268199 0.0040574428 0.0025918366 -0.0094114812 0.018991973 -10.268199 0 167500 -10.268199 -10.268199 0.033176936 -0.00028287222 0.049832228 0.049981452 -10.268199 0 167600 -10.268199 -10.268199 -0.021321141 -0.025554978 -0.012760014 -0.025648431 -10.268199 0 167700 -10.268199 -10.268199 -0.0040836377 0.00042858229 -0.0081032277 -0.0045762675 -10.268199 0 167796 -10.268199 -10.268199 -0.00057315674 3.7636511e-05 -0.0008551748 -0.00090193193 -10.268199 0 Loop time of 14.4675 on 1 procs for 534 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2680820633 -10.2681991202 -10.2681991202 Force two-norm initial, final = 0.0491226 3.34301e-06 Force max component initial, final = 0.0369591 2.35635e-06 Final line search alpha, max atom move = 1 2.35635e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.136 | 14.136 | 14.136 | 0.0 | 97.71 Neigh | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.12 Comm | 0.074759 | 0.074759 | 0.074759 | 0.0 | 0.52 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Other | | 0.2391 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139339 ave 139339 max 139339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139339 Ave neighs/atom = 1201.2 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 : 167796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167796 -10.269231 -10.269231 -1.8820718 8.8772905 -8.9997788 -5.5237272 -10.269231 0 167800 -10.269239 -10.269239 5.2068264 5.9559398 3.4281231 6.2364162 -10.269239 0 167900 -10.269258 -10.269258 -0.17039248 -0.026467795 -0.23889476 -0.24581489 -10.269258 0 168000 -10.269258 -10.269258 -0.016666008 -0.05128693 0.01917538 -0.017886474 -10.269258 0 168100 -10.269258 -10.269258 0.12217127 0.19567818 0.089626235 0.081209385 -10.269258 0 168200 -10.269258 -10.269258 0.048108532 0.049620624 0.02801839 0.066686583 -10.269258 0 168300 -10.269258 -10.269258 0.00024641001 0.00018055241 6.0534063e-05 0.00049814354 -10.269258 0 168400 -10.269258 -10.269258 -3.7102219e-06 -2.3149002e-05 -2.5802733e-05 3.782107e-05 -10.269258 0 168457 -10.269258 -10.269258 3.3052417e-07 5.5343237e-07 9.7915809e-07 -5.4101794e-07 -10.269258 0 Loop time of 16.8087 on 1 procs for 661 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2692308186 -10.2692582436 -10.2692582436 Force two-norm initial, final = 0.0362329 3.48625e-09 Force max component initial, final = 0.023507 2.5579e-09 Final line search alpha, max atom move = 1 2.5579e-09 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 97.95 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.15 Comm | 0.076196 | 0.076196 | 0.076196 | 0.0 | 0.45 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.01 Other | | 0.2409 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139351 ave 139351 max 139351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139351 Ave neighs/atom = 1201.3 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168457 -10.267766 -10.267766 2.8497614 9.3138153 -8.2426423 7.4781112 -10.267766 0 168500 -10.267807 -10.267807 0.045196486 0.050542489 0.048737527 0.036309443 -10.267807 0 168600 -10.267808 -10.267808 -0.13696919 -0.0017882522 -0.23161092 -0.17750839 -10.267808 0 168700 -10.267808 -10.267808 -0.1006359 -0.030089518 -0.10436472 -0.16745347 -10.267808 0 168800 -10.267808 -10.267808 -0.094573048 -0.052481794 -0.15113962 -0.080097729 -10.267808 0 168900 -10.267808 -10.267808 0.0033492067 -0.0036862584 -0.019632232 0.033366111 -10.267808 0 169000 -10.267808 -10.267808 0.0092846613 0.016015119 0.013494359 -0.0016554946 -10.267808 0 169100 -10.267808 -10.267808 -0.0018381486 0.001825957 -0.00022521349 -0.0071151893 -10.267808 0 169200 -10.267808 -10.267808 0.00085908907 0.00086605847 0.00064923862 0.0010619701 -10.267808 0 169300 -10.267808 -10.267808 -1.0519542e-06 -1.0016439e-05 5.3363888e-06 1.5241878e-06 -10.267808 0 169400 -10.267808 -10.267808 -1.0146966e-07 -2.3149723e-07 6.7528705e-08 -1.4044045e-07 -10.267808 0 169500 -10.267808 -10.267808 1.1771076e-08 2.6844072e-08 1.5664341e-08 -7.1951859e-09 -10.267808 0 169540 -10.267808 -10.267808 -1.2760816e-10 -3.3389753e-11 -3.4095055e-10 -8.4841647e-12 -10.267808 0 Loop time of 28.5952 on 1 procs for 1083 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2677658356 -10.2678080389 -10.2678080389 Force two-norm initial, final = 0.0382546 1.98119e-12 Force max component initial, final = 0.0243258 8.90763e-13 Final line search alpha, max atom move = 0.5 4.45381e-13 Iterations, force evaluations = 1083 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.992 | 27.992 | 27.992 | 0.0 | 97.89 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 0.01 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.59 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.01 Other | | 0.4293 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169540 -10.263373 -10.263373 8.3582638 8.846869 -6.6944875 22.92241 -10.263373 0 169600 -10.26363 -10.26363 0.39231085 1.1654855 0.082563832 -0.071116762 -10.26363 0 169700 -10.263637 -10.263637 -0.46676708 -1.0262313 0.045066049 -0.419136 -10.263637 0 169800 -10.263639 -10.263639 0.091224142 0.20411691 -0.13285289 0.20240841 -10.263639 0 169900 -10.26364 -10.26364 -0.012419059 -0.013068747 -0.0012947721 -0.022893659 -10.26364 0 170000 -10.26364 -10.26364 -0.012337732 -0.028306449 0.012239769 -0.020946515 -10.26364 0 170100 -10.26364 -10.26364 -0.0090428653 -0.010240481 -0.017342875 0.00045475943 -10.26364 0 170200 -10.26364 -10.26364 -0.022295249 -0.018928477 -0.027424532 -0.020532737 -10.26364 0 170300 -10.263641 -10.263641 -0.0014414996 -0.013472092 -0.015500717 0.02464831 -10.263641 0 170400 -10.263641 -10.263641 0.000209323 0.00024580461 0.00032569803 5.6466355e-05 -10.263641 0 170500 -10.263641 -10.263641 -1.6983256e-05 -1.2014963e-05 -1.5634317e-05 -2.3300489e-05 -10.263641 0 170597 -10.263641 -10.263641 -5.8053293e-08 2.0782111e-08 -1.1827704e-07 -7.6664951e-08 -10.263641 0 Loop time of 25.9225 on 1 procs for 1057 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2633729976 -10.2636405114 -10.2636405114 Force two-norm initial, final = 0.0679749 1.68569e-08 Force max component initial, final = 0.059874 3.20004e-09 Final line search alpha, max atom move = 0.5 1.60002e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.349 | 25.349 | 25.349 | 0.0 | 97.79 Neigh | 0.040864 | 0.040864 | 0.040864 | 0.0 | 0.16 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 0.69 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.01 Other | | 0.3527 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139409 ave 139409 max 139409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139409 Ave neighs/atom = 1201.8 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 : 170597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170597 -10.256608 -10.256608 13.221992 7.3936579 -4.8163098 37.088629 -10.256608 0 170600 -10.25666 -10.25666 10.38724 4.9197299 6.2980447 19.943946 -10.25666 0 170700 -10.257246 -10.257246 -0.0069247679 -0.038010354 -0.06037487 0.07761092 -10.257246 0 170800 -10.257248 -10.257248 -0.21367863 -0.047425014 -0.24242083 -0.35119005 -10.257248 0 170900 -10.257248 -10.257248 -0.0016551787 -0.0045241228 -0.010519223 0.010077809 -10.257248 0 171000 -10.257248 -10.257248 0.0043180892 0.0031014549 0.0062843567 0.003568456 -10.257248 0 171100 -10.257248 -10.257248 0.00018679351 0.0003390668 0.0013052092 -0.0010838955 -10.257248 0 171160 -10.257248 -10.257248 0.00015164621 0.00010058517 0.00011199337 0.0002423601 -10.257248 0 Loop time of 15.0022 on 1 procs for 563 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 = -10.2566081887 -10.2572479869 -10.2572479869 Force two-norm initial, final = 0.102049 7.59249e-07 Force max component initial, final = 0.0969023 6.33153e-07 Final line search alpha, max atom move = 1 6.33153e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 86.91 Neigh | 0.097889 | 0.097889 | 0.097889 | 0.0 | 0.65 Comm | 0.35583 | 0.35583 | 0.35583 | 0.0 | 2.37 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.85 Other | | 1.383 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139232 ave 139232 max 139232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139232 Ave neighs/atom = 1200.28 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 : 171160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171160 -10.248575 -10.248575 16.392481 5.2465749 -3.0487325 46.9796 -10.248575 0 171200 -10.249494 -10.249494 -0.60399864 -0.46679018 -0.73976458 -0.60544116 -10.249494 0 171300 -10.249541 -10.249541 -0.042418867 -0.14717271 0.097501781 -0.077585674 -10.249541 0 171400 -10.249541 -10.249541 0.0063868346 0.018170884 -0.015413356 0.016402976 -10.249541 0 171500 -10.249541 -10.249541 0.00037912953 -0.0053301079 0.006180345 0.00028715156 -10.249541 0 171600 -10.249541 -10.249541 -0.0057666884 -0.0035215235 -0.010883132 -0.0028954094 -10.249541 0 171700 -10.249541 -10.249541 0.0011423759 0.0015320625 0.00077167439 0.0011233907 -10.249541 0 171800 -10.249541 -10.249541 -1.661651e-05 -4.144368e-05 3.1556651e-05 -3.99625e-05 -10.249541 0 171866 -10.249541 -10.249541 2.8889398e-09 -3.1049457e-09 5.2144575e-08 -4.037281e-08 -10.249541 0 Loop time of 16.3383 on 1 procs for 706 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2485745423 -10.2495408878 -10.2495408878 Force two-norm initial, final = 0.126867 5.42074e-09 Force max component initial, final = 0.122796 1.18461e-09 Final line search alpha, max atom move = 0.5 5.92303e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.98 | 15.98 | 15.98 | 0.0 | 97.81 Neigh | 0.07556 | 0.07556 | 0.07556 | 0.0 | 0.46 Comm | 0.073496 | 0.073496 | 0.073496 | 0.0 | 0.45 Output | 0.007678 | 0.007678 | 0.007678 | 0.0 | 0.05 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2002 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139224 ave 139224 max 139224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139224 Ave neighs/atom = 1200.21 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 : 171866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171866 -10.240304 -10.240304 17.612752 2.9741612 -1.6986962 51.562793 -10.240304 0 171900 -10.241343 -10.241343 1.0040686 1.3153743 1.15461 0.54222157 -10.241343 0 172000 -10.241411 -10.241411 1.5932353 2.1322522 2.7349269 -0.087473231 -10.241411 0 172100 -10.241417 -10.241417 0.35307683 -0.29037713 0.98989848 0.35970913 -10.241417 0 172200 -10.241419 -10.241419 0.15422473 0.16392701 0.28262844 0.016118738 -10.241419 0 172300 -10.241421 -10.241421 -0.065533828 0.031443667 0.072077681 -0.30012283 -10.241421 0 172400 -10.241421 -10.241421 0.02690432 0.0032532421 0.013573288 0.063886429 -10.241421 0 172500 -10.241421 -10.241421 -0.0096510259 -0.0093131381 -0.0084917919 -0.011148148 -10.241421 0 172600 -10.241421 -10.241421 -0.0016347664 -0.0011323164 0.00013921112 -0.0039111941 -10.241421 0 172700 -10.241421 -10.241421 -9.6851137e-05 -0.00064778803 -0.00014326013 0.00050049474 -10.241421 0 172800 -10.241421 -10.241421 -3.4460724e-05 3.2345026e-05 -8.167803e-05 -5.4049169e-05 -10.241421 0 172900 -10.241421 -10.241421 -2.4118221e-06 -5.5827982e-06 -6.819355e-07 -9.7073257e-07 -10.241421 0 172923 -10.241421 -10.241421 -6.4561001e-10 2.0247082e-07 -2.2644436e-07 2.2036708e-08 -10.241421 0 Loop time of 22.3652 on 1 procs for 1057 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2403039297 -10.2414214236 -10.2414214236 Force two-norm initial, final = 0.138405 8.92355e-09 Force max component initial, final = 0.134847 1.58681e-09 Final line search alpha, max atom move = 0.5 7.93404e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.86 | 21.86 | 21.86 | 0.0 | 97.74 Neigh | 0.058116 | 0.058116 | 0.058116 | 0.0 | 0.26 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.49 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.3363 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 172923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172923 -10.232449 -10.232449 17.284615 0.98730394 -0.80411264 51.670653 -10.232449 0 173000 -10.233515 -10.233515 -0.29699353 0.45678449 -0.98197179 -0.36579329 -10.233515 0 173100 -10.233531 -10.233531 0.51534725 0.92883244 0.63358 -0.016370678 -10.233531 0 173200 -10.233535 -10.233535 0.21154773 0.8528927 -0.31145899 0.093209474 -10.233535 0 173300 -10.233543 -10.233543 -0.17104776 -0.083777934 -0.065978361 -0.363387 -10.233543 0 173400 -10.233544 -10.233544 0.026243581 0.036442365 0.042321067 -3.2688497e-05 -10.233544 0 173500 -10.233544 -10.233544 0.00053929438 0.00030225671 0.00023430907 0.0010813174 -10.233544 0 173590 -10.233544 -10.233544 0.0006179587 0.00077601842 0.00089790258 0.0001799551 -10.233544 0 Loop time of 15.6644 on 1 procs for 667 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 = -10.232448864 -10.2335441819 -10.2335441819 Force two-norm initial, final = 0.138419 3.44469e-06 Force max component initial, final = 0.135209 2.35088e-06 Final line search alpha, max atom move = 1 2.35088e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 97.76 Neigh | 0.057943 | 0.057943 | 0.057943 | 0.0 | 0.37 Comm | 0.074478 | 0.074478 | 0.074478 | 0.0 | 0.48 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.2171 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139009 ave 139009 max 139009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139009 Ave neighs/atom = 1198.35 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 : 173590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173590 -10.225331 -10.225331 16.03701 -0.42477375 -0.24108286 48.776887 -10.225331 0 173600 -10.226103 -10.226103 -11.966773 -17.270738 -4.4228742 -14.206706 -10.226103 0 173700 -10.226289 -10.226289 0.76496281 0.72340402 0.7636975 0.8077869 -10.226289 0 173800 -10.226295 -10.226295 -0.12080621 -0.13693769 -0.13546575 -0.09001518 -10.226295 0 173900 -10.226296 -10.226296 0.083195424 0.14814463 0.15701063 -0.055568982 -10.226296 0 174000 -10.226296 -10.226296 -0.032886044 -0.057514845 -0.090711183 0.049567898 -10.226296 0 174100 -10.226296 -10.226296 0.0026168409 -0.00046766614 0.00016717297 0.008151016 -10.226296 0 174200 -10.226296 -10.226296 -0.0025277065 -0.004137896 -0.0020974877 -0.0013477359 -10.226296 0 174202 -10.226296 -10.226296 0.00027296812 0.00041483778 0.00031539543 8.8671164e-05 -10.226296 0 Loop time of 12.5685 on 1 procs for 612 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 = -10.2253314183 -10.2262956462 -10.2262956462 Force two-norm initial, final = 0.130619 1.5291e-06 Force max component initial, final = 0.127714 1.08693e-06 Final line search alpha, max atom move = 1 1.08693e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.216 | 12.216 | 12.216 | 0.0 | 97.19 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 0.80 Comm | 0.082116 | 0.082116 | 0.082116 | 0.0 | 0.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.01 Other | | 0.1683 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 174202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174202 -10.219075 -10.219075 14.30087 -1.3471864 0.078904876 44.170893 -10.219075 0 174300 -10.219857 -10.219857 -0.035676921 -0.017219748 0.66556775 -0.75537877 -10.219857 0 174400 -10.219861 -10.219861 -0.16962097 -0.29321695 -0.46192457 0.24627861 -10.219861 0 174500 -10.219862 -10.219862 0.045941188 0.053059777 0.21095269 -0.12618891 -10.219862 0 174600 -10.219863 -10.219863 -0.23879879 -0.32378047 -0.23737003 -0.15524588 -10.219863 0 174700 -10.219863 -10.219863 0.0015543443 0.00092170251 0.0032500434 0.00049128692 -10.219863 0 174800 -10.219863 -10.219863 -0.00023510198 -0.00016587124 -0.00031528078 -0.00022415392 -10.219863 0 174900 -10.219863 -10.219863 6.8578809e-05 0.00010012553 4.3365947e-05 6.2244949e-05 -10.219863 0 174908 -10.219863 -10.219863 -2.6728071e-11 -6.1714042e-07 7.2377313e-07 -1.0671289e-07 -10.219863 0 Loop time of 14.4852 on 1 procs for 706 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2190751655 -10.2198632206 -10.2198632206 Force two-norm initial, final = 0.118322 1.3562e-08 Force max component initial, final = 0.115722 2.59677e-09 Final line search alpha, max atom move = 0.5 1.29839e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 97.76 Neigh | 0.048468 | 0.048468 | 0.048468 | 0.0 | 0.33 Comm | 0.081696 | 0.081696 | 0.081696 | 0.0 | 0.56 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.1934 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 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 : 174908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174908 -10.213706 -10.213706 12.366219 -1.839324 0.2177931 38.720188 -10.213706 0 175000 -10.214308 -10.214308 0.14182409 0.3685374 -0.13023392 0.18716879 -10.214308 0 175100 -10.214311 -10.214311 0.16993928 0.32079744 -0.042086057 0.23110647 -10.214311 0 175200 -10.214311 -10.214311 0.069236144 -0.067763054 0.049192354 0.22627913 -10.214311 0 175300 -10.214313 -10.214313 0.041953365 0.18240651 -0.029733754 -0.026812663 -10.214313 0 175400 -10.214313 -10.214313 0.011079194 0.016302513 0.0083144665 0.0086206037 -10.214313 0 175500 -10.214313 -10.214313 -0.00064849934 0.0023476091 -0.005002019 0.00070891184 -10.214313 0 175600 -10.214313 -10.214313 -0.0017429002 -0.0014581916 -0.0016050053 -0.0021655037 -10.214313 0 175700 -10.214313 -10.214313 0.00052743909 0.00027230336 -2.3948014e-05 0.0013339619 -10.214313 0 175800 -10.214313 -10.214313 0.00031404507 0.00048523458 0.00056242722 -0.00010552658 -10.214313 0 175900 -10.214313 -10.214313 -2.537404e-06 -9.5841927e-07 8.9279167e-07 -7.5465845e-06 -10.214313 0 175965 -10.214313 -10.214313 -1.9598607e-08 -2.8251967e-09 -4.0945911e-08 -1.5024714e-08 -10.214313 0 Loop time of 21.4717 on 1 procs for 1057 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2137060449 -10.2143130603 -10.2143130603 Force two-norm initial, final = 0.103782 6.87451e-09 Force max component initial, final = 0.101497 1.37654e-09 Final line search alpha, max atom move = 0.5 6.88271e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 97.93 Neigh | 0.034135 | 0.034135 | 0.034135 | 0.0 | 0.16 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 0.49 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.3035 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 1196.59 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 : 175965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175965 -10.209203 -10.209203 10.386815 -2.009988 0.25003871 32.920393 -10.209203 0 176000 -10.209616 -10.209616 -1.2662455 -2.1049124 -1.8719901 0.17816601 -10.209616 0 176100 -10.209638 -10.209638 -0.20826682 -0.15820065 0.20336585 -0.66996567 -10.209638 0 176200 -10.209645 -10.209645 0.095787454 0.2805516 0.28318714 -0.27637637 -10.209645 0 176300 -10.209646 -10.209646 -0.00081310576 0.026833249 -0.021405957 -0.0078666095 -10.209646 0 176400 -10.209646 -10.209646 -0.0098002063 -0.0010472213 -0.015534792 -0.012818605 -10.209646 0 176500 -10.209646 -10.209646 -0.012125217 -0.016715745 -0.0067386299 -0.012921277 -10.209646 0 176600 -10.209646 -10.209646 -0.0057771417 -0.0057755429 -0.0037685164 -0.0077873657 -10.209646 0 176700 -10.209646 -10.209646 9.5125656e-05 -5.5273392e-05 -0.00010567539 0.00044632575 -10.209646 0 176711 -10.209646 -10.209646 -0.00011484351 -0.00028003374 -0.00018649595 0.00012199917 -10.209646 0 Loop time of 18.2049 on 1 procs for 746 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2092031455 -10.2096455897 -10.2096455897 Force two-norm initial, final = 0.0883007 1.33707e-06 Force max component initial, final = 0.0863363 7.3476e-07 Final line search alpha, max atom move = 0.5 3.6738e-07 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.752 | 17.752 | 17.752 | 0.0 | 97.51 Neigh | 0.081193 | 0.081193 | 0.081193 | 0.0 | 0.45 Comm | 0.096416 | 0.096416 | 0.096416 | 0.0 | 0.53 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.2739 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138932 ave 138932 max 138932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138932 Ave neighs/atom = 1197.69 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176711 -10.205527 -10.205527 8.4811707 -1.9347332 0.24725048 27.130995 -10.205527 0 176800 -10.205825 -10.205825 0.26351027 0.85722279 -0.058786138 -0.0079058481 -10.205825 0 176900 -10.205828 -10.205828 -0.063597275 0.14295646 0.0063627567 -0.34011104 -10.205828 0 177000 -10.205829 -10.205829 0.16185997 0.36047021 0.16626856 -0.041158869 -10.205829 0 177100 -10.20583 -10.20583 -0.072048318 -0.11406298 -0.098937065 -0.0031449055 -10.20583 0 177200 -10.20583 -10.20583 -0.0061128088 -0.010646704 -0.0095350343 0.001843312 -10.20583 0 177300 -10.20583 -10.20583 -0.01027473 -0.00941574 -0.010134608 -0.011273841 -10.20583 0 177400 -10.20583 -10.20583 -0.0004082892 -0.00039800463 -0.00036281551 -0.00046404746 -10.20583 0 177417 -10.20583 -10.20583 -3.9092307e-07 -5.2831482e-05 4.7140183e-05 4.5185297e-06 -10.20583 0 Loop time of 16.4546 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2055265503 -10.2058300537 -10.2058300537 Force two-norm initial, final = 0.0728193 4.51233e-07 Force max component initial, final = 0.0711835 1.38669e-07 Final line search alpha, max atom move = 0.5 6.93343e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.105 | 16.105 | 16.105 | 0.0 | 97.88 Neigh | 0.049012 | 0.049012 | 0.049012 | 0.0 | 0.30 Comm | 0.076961 | 0.076961 | 0.076961 | 0.0 | 0.47 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.01 Other | | 0.222 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177417 -10.202634 -10.202634 6.6419787 -1.7032575 0.20331383 21.42588 -10.202634 0 177500 -10.202823 -10.202823 0.59194772 1.1426626 -0.46253431 1.0957149 -10.202823 0 177600 -10.202826 -10.202826 0.0014635006 0.0066708563 0.0038262925 -0.0061066469 -10.202826 0 177700 -10.202826 -10.202826 0.00045480756 -0.00096515068 0.00040742353 0.0019221498 -10.202826 0 177800 -10.202826 -10.202826 6.8327969e-05 0.00011850798 -4.5775667e-05 0.00013225159 -10.202826 0 177900 -10.202826 -10.202826 -8.6963471e-06 3.1798474e-06 -0.00013865907 0.00010939018 -10.202826 0 177990 -10.202826 -10.202826 -1.4903765e-07 -2.4971631e-07 9.3447967e-09 -2.0674144e-07 -10.202826 0 Loop time of 13.3261 on 1 procs for 573 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 = -10.2026339526 -10.202826117 -10.202826117 Force two-norm initial, final = 0.0575447 8.76818e-10 Force max component initial, final = 0.0562353 6.55623e-10 Final line search alpha, max atom move = 1 6.55623e-10 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.018 | 13.018 | 13.018 | 0.0 | 97.69 Neigh | 0.055461 | 0.055461 | 0.055461 | 0.0 | 0.42 Comm | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.46 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.01 Other | | 0.1895 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 1196.77 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 : 177990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177990 -10.200486 -10.200486 4.8887227 -1.3596902 0.15935388 15.866504 -10.200486 0 178000 -10.20057 -10.20057 -3.6127547 0.089459634 -8.3696147 -2.5581092 -10.20057 0 178100 -10.200593 -10.200593 0.055588126 0.070233833 0.068127256 0.02840329 -10.200593 0 178200 -10.200593 -10.200593 0.033895137 0.062295932 -0.0070285072 0.046417986 -10.200593 0 178300 -10.200594 -10.200594 0.076168495 0.17294847 0.056185141 -0.00062813185 -10.200594 0 178400 -10.200594 -10.200594 0.001572423 0.0019261349 0.0031554832 -0.00036434902 -10.200594 0 178500 -10.200594 -10.200594 0.0014840573 0.0032068774 0.0033174544 -0.0020721599 -10.200594 0 178569 -10.200594 -10.200594 -2.1490486e-05 1.8965691e-05 -6.3185969e-05 -2.0251179e-05 -10.200594 0 Loop time of 14.1824 on 1 procs for 579 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 = -10.200485828 -10.2005936569 -10.2005936569 Force two-norm initial, final = 0.0426435 2.21033e-07 Force max component initial, final = 0.041656 1.65921e-07 Final line search alpha, max atom move = 1 1.65921e-07 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 97.97 Neigh | 0.028756 | 0.028756 | 0.028756 | 0.0 | 0.20 Comm | 0.064375 | 0.064375 | 0.064375 | 0.0 | 0.45 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.01 Other | | 0.1933 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 178569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178569 -10.199051 -10.199051 3.2298985 -0.95413558 0.088313734 10.555517 -10.199051 0 178600 -10.199097 -10.199097 -0.093098647 -0.048885815 -0.15709505 -0.073315075 -10.199097 0 178700 -10.1991 -10.1991 -0.0035347345 -0.012653633 -0.0034917626 0.0055411925 -10.1991 0 178800 -10.1991 -10.1991 0.0013270188 0.0010663037 0.0024006433 0.00051410942 -10.1991 0 178900 -10.1991 -10.1991 -0.00034139111 -4.0197435e-05 -0.00018431269 -0.00079966321 -10.1991 0 178924 -10.1991 -10.1991 1.2056995e-07 4.7723687e-07 -3.6344894e-07 2.4792192e-07 -10.1991 0 Loop time of 7.98877 on 1 procs for 355 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1990510887 -10.1991001284 -10.1991001284 Force two-norm initial, final = 0.0283879 2.55349e-07 Force max component initial, final = 0.0277186 5.22093e-08 Final line search alpha, max atom move = 0.5 2.61046e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8328 | 7.8328 | 7.8328 | 0.0 | 98.05 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 0.17 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 0.45 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.01 Other | | 0.1058 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138864 ave 138864 max 138864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138864 Ave neighs/atom = 1197.1 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 : 178924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178924 -10.198308 -10.198308 1.6807874 -0.48284941 0.04660031 5.4786113 -10.198308 0 179000 -10.198321 -10.198321 -0.14977831 0.19510544 -0.22608047 -0.41835989 -10.198321 0 179100 -10.198322 -10.198322 -0.070037953 -0.0059490039 -0.10097889 -0.10318596 -10.198322 0 179200 -10.198322 -10.198322 0.020055419 0.036779472 -0.011304881 0.034691665 -10.198322 0 179300 -10.198322 -10.198322 -0.0016199975 0.014899249 -0.055266912 0.03550767 -10.198322 0 179400 -10.198322 -10.198322 -0.012057467 -0.0095882294 -0.020317161 -0.0062670098 -10.198322 0 179500 -10.198322 -10.198322 -2.0245497e-05 7.8641435e-05 -5.7624392e-05 -8.1753534e-05 -10.198322 0 179600 -10.198322 -10.198322 -6.9352035e-07 7.2218838e-05 -2.9703041e-05 -4.4596358e-05 -10.198322 0 179630 -10.198322 -10.198322 -4.5282398e-09 -2.3799701e-09 -3.329586e-08 2.209111e-08 -10.198322 0 Loop time of 18.8996 on 1 procs for 706 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1983080833 -10.1983220535 -10.1983220535 Force two-norm initial, final = 0.0147429 9.09127e-09 Force max component initial, final = 0.0143889 2.23918e-09 Final line search alpha, max atom move = 0.5 1.11959e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 97.97 Neigh | 0.0076969 | 0.0076969 | 0.0076969 | 0.0 | 0.04 Comm | 0.075584 | 0.075584 | 0.075584 | 0.0 | 0.40 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.2981 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138839 ave 138839 max 138839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138839 Ave neighs/atom = 1196.89 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179630 -10.198246 -10.198246 0.1572689 -0.047759964 -0.0077520063 0.52731868 -10.198246 0 179700 -10.198247 -10.198247 0.0169527 -0.015271204 0.047578418 0.018550885 -10.198247 0 179800 -10.198247 -10.198247 -0.091017202 -0.11912097 -0.068664419 -0.085266216 -10.198247 0 179900 -10.198247 -10.198247 0.010204959 0.020545278 0.00054349395 0.0095261059 -10.198247 0 180000 -10.198247 -10.198247 0.0026805717 0.0023153152 0.00044170196 0.0052846978 -10.198247 0 180100 -10.198247 -10.198247 -0.0018121431 -0.00071426354 -0.0029821676 -0.0017399982 -10.198247 0 180200 -10.198247 -10.198247 0.00010459576 0.0016474831 -0.00016709932 -0.0011665965 -10.198247 0 180242 -10.198247 -10.198247 -0.0009478333 -0.0014376447 -0.00044159241 -0.00096426276 -10.198247 0 Loop time of 14.0351 on 1 procs for 612 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 = -10.1982459884 -10.1982469536 -10.1982469536 Force two-norm initial, final = 0.00158821 4.77902e-06 Force max component initial, final = 0.00138504 3.77611e-06 Final line search alpha, max atom move = 1 3.77611e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.756 | 13.756 | 13.756 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061588 | 0.061588 | 0.061588 | 0.0 | 0.44 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.2166 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 1196.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180242 -10.198865 -10.198865 -1.316886 0.41100096 -0.075813287 -4.2858456 -10.198865 0 180300 -10.198873 -10.198873 -0.16576128 -0.062565348 -0.3527389 -0.081979595 -10.198873 0 180400 -10.198873 -10.198873 0.073939143 0.14442903 0.14948422 -0.072095821 -10.198873 0 180500 -10.198874 -10.198874 -0.0073645113 0.0025891087 -0.067237839 0.042555196 -10.198874 0 180600 -10.198874 -10.198874 0.0085241122 0.0082316126 0.0093862371 0.0079544869 -10.198874 0 180700 -10.198874 -10.198874 0.0050490317 0.0055737764 0.010712706 -0.0011393874 -10.198874 0 180800 -10.198874 -10.198874 -0.010871097 -0.0023765625 -0.01466609 -0.015570639 -10.198874 0 180900 -10.198874 -10.198874 0.0004960652 0.00063220315 -1.8095504e-05 0.00087408796 -10.198874 0 180901 -10.198874 -10.198874 -0.00024972963 -1.4360234e-05 -0.00052752958 -0.00020729908 -10.198874 0 Loop time of 14.2126 on 1 procs for 659 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 = -10.1988646039 -10.1988737522 -10.1988737522 Force two-norm initial, final = 0.0115488 1.86302e-06 Force max component initial, final = 0.0112572 1.38553e-06 Final line search alpha, max atom move = 1 1.38553e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.955 | 13.955 | 13.955 | 0.0 | 98.19 Neigh | 0.0054209 | 0.0054209 | 0.0054209 | 0.0 | 0.04 Comm | 0.066624 | 0.066624 | 0.066624 | 0.0 | 0.47 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.184 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 1196.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180901 -10.200174 -10.200174 -2.7556882 0.82188913 -0.10489674 -8.9840569 -10.200174 0 181000 -10.200212 -10.200212 -0.4655394 -0.062687218 -0.63786933 -0.69606166 -10.200212 0 181100 -10.200212 -10.200212 0.006572872 0.0061290212 0.020525991 -0.0069363966 -10.200212 0 181200 -10.200212 -10.200212 0.0067595266 0.0038028816 0.0093461384 0.0071295598 -10.200212 0 181300 -10.200212 -10.200212 -0.0013908665 -0.0017050105 -0.00016510675 -0.0023024823 -10.200212 0 181400 -10.200212 -10.200212 -6.7109472e-06 -1.9360784e-05 -2.3115472e-06 1.5394898e-06 -10.200212 0 181500 -10.200212 -10.200212 -9.1551519e-08 1.4313973e-08 -7.4221111e-08 -2.1474742e-07 -10.200212 0 181557 -10.200212 -10.200212 6.1458586e-09 1.6583721e-08 1.5687869e-09 2.8506841e-10 -10.200212 0 Loop time of 15.5068 on 1 procs for 656 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 = -10.2001738279 -10.2002120095 -10.2002120095 Force two-norm initial, final = 0.0241635 5.56014e-11 Force max component initial, final = 0.023596 4.35497e-11 Final line search alpha, max atom move = 1 4.35497e-11 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 97.89 Neigh | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.12 Comm | 0.068966 | 0.068966 | 0.068966 | 0.0 | 0.44 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.2394 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 1196.56 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 : 181557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181557 -10.202194 -10.202194 -4.1959336 1.1887506 -0.16813173 -13.60842 -10.202194 0 181600 -10.20228 -10.20228 -0.04424742 -0.18546852 0.064299039 -0.011572782 -10.20228 0 181700 -10.202283 -10.202283 -0.00019121775 0.013066351 -0.070589821 0.056949817 -10.202283 0 181800 -10.202283 -10.202283 -0.00041518776 -0.0068152721 -0.0038256826 0.0093953914 -10.202283 0 181900 -10.202283 -10.202283 0.00037046086 -0.0046820554 0.0035480071 0.0022454309 -10.202283 0 182000 -10.202283 -10.202283 0.0011210978 0.0018914007 -0.00019665857 0.0016685512 -10.202283 0 182100 -10.202283 -10.202283 -1.8195887e-05 -0.00014735958 -0.0018901832 0.0019829551 -10.202283 0 182200 -10.202283 -10.202283 -5.5715006e-05 -0.00012364856 -6.865742e-05 2.5160958e-05 -10.202283 0 182272 -10.202283 -10.202283 -1.5844888e-07 -3.0965264e-06 5.2282146e-07 2.0983583e-06 -10.202283 0 Loop time of 14.6412 on 1 procs for 715 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2021944213 -10.2022826419 -10.2022826419 Force two-norm initial, final = 0.0365792 2.06159e-08 Force max component initial, final = 0.0357368 8.12993e-09 Final line search alpha, max atom move = 0.5 4.06496e-09 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 98.04 Neigh | 0.016158 | 0.016158 | 0.016158 | 0.0 | 0.11 Comm | 0.071977 | 0.071977 | 0.071977 | 0.0 | 0.49 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.1976 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182272 -10.204957 -10.204957 -5.6347911 1.4591585 -0.21531593 -18.148216 -10.204957 0 182300 -10.205105 -10.205105 0.21930439 1.9389665 -0.7092034 -0.57184994 -10.205105 0 182400 -10.205116 -10.205116 -0.19258584 0.14830103 -0.30251582 -0.42354272 -10.205116 0 182500 -10.205117 -10.205117 -0.06972536 -0.14027506 -0.082825576 0.013924555 -10.205117 0 182600 -10.205117 -10.205117 -0.065035767 0.05551259 -0.036167444 -0.21445245 -10.205117 0 182700 -10.205117 -10.205117 0.023896829 0.058607799 0.0066850125 0.0063976765 -10.205117 0 182800 -10.205117 -10.205117 -0.001733703 -0.0043338189 -0.0086228719 0.0077555818 -10.205117 0 182900 -10.205117 -10.205117 -0.00028372774 -0.00028156917 -0.00058643004 1.6816009e-05 -10.205117 0 182978 -10.205117 -10.205117 -2.8618655e-07 -1.5160625e-06 2.0312215e-06 -1.3737187e-06 -10.205117 0 Loop time of 15.0393 on 1 procs for 706 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2049573021 -10.2051169596 -10.2051169596 Force two-norm initial, final = 0.048751 3.57937e-07 Force max component initial, final = 0.0476489 6.41191e-08 Final line search alpha, max atom move = 0.5 3.20595e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 98.03 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.09 Comm | 0.07087 | 0.07087 | 0.07087 | 0.0 | 0.47 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.211 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 1196.6 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182978 -10.208501 -10.208501 -7.1048948 1.5974004 -0.2482218 -22.663863 -10.208501 0 183000 -10.208721 -10.208721 -0.80217242 -0.050564527 -0.75959493 -1.5963578 -10.208721 0 183100 -10.208749 -10.208749 -0.41223259 -0.066769098 -0.16473303 -1.0051956 -10.208749 0 183200 -10.208752 -10.208752 0.1718354 -0.087701822 0.42311115 0.18009688 -10.208752 0 183300 -10.208753 -10.208753 0.1339863 -0.0027475399 0.21490206 0.18980438 -10.208753 0 183400 -10.208754 -10.208754 -0.0029012987 -0.0049152136 0.0014760443 -0.005264727 -10.208754 0 183500 -10.208754 -10.208754 0.0011735568 -0.0022183691 0.0030611767 0.0026778629 -10.208754 0 183600 -10.208754 -10.208754 -0.00019600915 -0.0016823051 0.0019695544 -0.00087527679 -10.208754 0 183700 -10.208754 -10.208754 0.0004928495 -0.00044185037 -0.00079080475 0.0027112036 -10.208754 0 183800 -10.208754 -10.208754 -0.0007659975 -0.00068275282 -0.00080894657 -0.00080629311 -10.208754 0 183844 -10.208754 -10.208754 5.6764892e-05 0.00034448372 0.00030702234 -0.00048121138 -10.208754 0 Loop time of 18.1448 on 1 procs for 866 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 = -10.2085007352 -10.2087539303 -10.2087539303 Force two-norm initial, final = 0.0608298 1.79598e-06 Force max component initial, final = 0.0594886 1.26309e-06 Final line search alpha, max atom move = 1 1.26309e-06 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.733 | 17.733 | 17.733 | 0.0 | 97.73 Neigh | 0.061369 | 0.061369 | 0.061369 | 0.0 | 0.34 Comm | 0.089501 | 0.089501 | 0.089501 | 0.0 | 0.49 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.01 Other | | 0.2592 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138867 ave 138867 max 138867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138867 Ave neighs/atom = 1197.13 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 : 183844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183844 -10.212866 -10.212866 -8.5500063 1.6334793 -0.24119595 -27.042302 -10.212866 0 183900 -10.213216 -10.213216 -0.57438166 -1.1039647 0.63650958 -1.2556899 -10.213216 0 184000 -10.213234 -10.213234 -0.061164795 0.01403894 -0.091387504 -0.10614582 -10.213234 0 184100 -10.213234 -10.213234 -0.035042334 -0.019226622 -0.015949877 -0.069950503 -10.213234 0 184200 -10.213234 -10.213234 -0.0059892474 0.028836022 0.026848847 -0.073652611 -10.213234 0 184300 -10.213234 -10.213234 0.0065580614 0.011958782 0.0030047507 0.0047106512 -10.213234 0 184400 -10.213234 -10.213234 -8.8333342e-05 0.00039789955 -0.00081909505 0.00015619547 -10.213234 0 184500 -10.213234 -10.213234 -4.7691623e-05 0.00069432976 -0.00050941051 -0.00032799412 -10.213234 0 184554 -10.213234 -10.213234 -1.8062662e-08 2.2830699e-06 -2.1891792e-06 -1.4807863e-07 -10.213234 0 Loop time of 15.7062 on 1 procs for 710 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2128657758 -10.2132340598 -10.2132340598 Force two-norm initial, final = 0.0725318 4.15658e-08 Force max component initial, final = 0.0709567 9.38886e-09 Final line search alpha, max atom move = 0.5 4.69443e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.331 | 15.331 | 15.331 | 0.0 | 97.61 Neigh | 0.049162 | 0.049162 | 0.049162 | 0.0 | 0.31 Comm | 0.086998 | 0.086998 | 0.086998 | 0.0 | 0.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.2373 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138947 ave 138947 max 138947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138947 Ave neighs/atom = 1197.82 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 : 184554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184554 -10.218088 -10.218088 -10.009996 1.4614999 -0.2267103 -31.264776 -10.218088 0 184600 -10.218564 -10.218564 -3.2089981 0.7694263 -7.0157049 -3.3807155 -10.218564 0 184700 -10.21859 -10.21859 -0.067854834 -0.013430611 0.11510065 -0.30523454 -10.21859 0 184800 -10.218591 -10.218591 -0.021604964 -0.094229606 0.068777405 -0.039362691 -10.218591 0 184900 -10.218591 -10.218591 0.015601774 -0.037696254 0.053436 0.031065576 -10.218591 0 185000 -10.218591 -10.218591 0.00098637871 0.0008032746 0.00021279066 0.0019430709 -10.218591 0 185100 -10.218591 -10.218591 0.0030334847 0.0067999209 0.0021919028 0.00010863024 -10.218591 0 185120 -10.218591 -10.218591 0.00098760562 0.0019334752 0.00018968054 0.00083966117 -10.218591 0 Loop time of 11.885 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 = -10.2180879484 -10.2185911586 -10.2185911586 Force two-norm initial, final = 0.0837937 5.77538e-06 Force max component initial, final = 0.0820023 5.06845e-06 Final line search alpha, max atom move = 1 5.06845e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.548 | 11.548 | 11.548 | 0.0 | 97.16 Neigh | 0.096931 | 0.096931 | 0.096931 | 0.0 | 0.82 Comm | 0.061117 | 0.061117 | 0.061117 | 0.0 | 0.51 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.01 Other | | 0.1784 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 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 : 185120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185120 -10.224183 -10.224183 -11.356074 1.1635681 -0.13099333 -35.100796 -10.224183 0 185200 -10.224827 -10.224827 -0.11116259 -0.57888874 -0.053371795 0.29877278 -10.224827 0 185300 -10.224834 -10.224834 -0.0040485133 0.027987136 -0.075517605 0.035384929 -10.224834 0 185400 -10.224834 -10.224834 -0.00054029566 0.042020332 0.019884414 -0.063525633 -10.224834 0 185500 -10.224834 -10.224834 0.037482777 0.0592173 0.016829425 0.036401606 -10.224834 0 185582 -10.224834 -10.224834 3.0699886e-05 9.2274308e-05 -0.00022913019 0.00022895554 -10.224834 0 Loop time of 9.3925 on 1 procs for 462 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 = -10.2241834447 -10.2248340854 -10.2248340854 Force two-norm initial, final = 0.0940283 1.85236e-06 Force max component initial, final = 0.0920195 6.00398e-07 Final line search alpha, max atom move = 1 6.00398e-07 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1432 | 9.1432 | 9.1432 | 0.0 | 97.35 Neigh | 0.074781 | 0.074781 | 0.074781 | 0.0 | 0.80 Comm | 0.048881 | 0.048881 | 0.048881 | 0.0 | 0.52 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.1249 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 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 : 185582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185582 -10.231118 -10.231118 -12.616268 0.48410553 0.063473964 -38.396383 -10.231118 0 185600 -10.231792 -10.231792 3.9288021 1.1856666 3.8409369 6.7598028 -10.231792 0 185700 -10.231914 -10.231914 -0.89089262 -1.9365177 0.17459057 -0.91075075 -10.231914 0 185800 -10.231915 -10.231915 -0.0079871814 -0.03159512 -0.019274125 0.026907701 -10.231915 0 185900 -10.231915 -10.231915 0.038664367 -0.026209928 0.052543599 0.089659428 -10.231915 0 186000 -10.231915 -10.231915 -0.076428332 -0.087329488 -0.059388828 -0.082566682 -10.231915 0 186100 -10.231915 -10.231915 0.0097273028 0.0085550487 0.016401463 0.0042253968 -10.231915 0 186174 -10.231915 -10.231915 -0.00019995089 -0.00032810364 -0.00013298051 -0.00013876853 -10.231915 0 Loop time of 12.664 on 1 procs for 592 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 = -10.2311180689 -10.2319148441 -10.2319148441 Force two-norm initial, final = 0.102811 1.12094e-06 Force max component initial, final = 0.100605 8.59108e-07 Final line search alpha, max atom move = 1 8.59108e-07 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 97.46 Neigh | 0.049132 | 0.049132 | 0.049132 | 0.0 | 0.39 Comm | 0.075262 | 0.075262 | 0.075262 | 0.0 | 0.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Other | | 0.1968 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138886 ave 138886 max 138886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138886 Ave neighs/atom = 1197.29 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 : 186174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186174 -10.238764 -10.238764 -13.591491 -0.55524142 0.44509833 -40.664329 -10.238764 0 186200 -10.239569 -10.239569 -0.13119252 -0.79663809 -3.5408557 3.9439163 -10.239569 0 186300 -10.239672 -10.239672 0.29894125 -0.18989484 0.319521 0.76719758 -10.239672 0 186400 -10.239675 -10.239675 0.10865617 0.43447897 -0.072873385 -0.035637059 -10.239675 0 186500 -10.239677 -10.239677 0.082979168 -0.093177072 0.24661317 0.095501406 -10.239677 0 186600 -10.239678 -10.239678 -0.024325001 -0.016801841 -0.01019752 -0.04597564 -10.239678 0 186700 -10.239678 -10.239678 0.0036654518 0.001568702 0.0058551138 0.0035725395 -10.239678 0 186800 -10.239678 -10.239678 -0.00010484696 -0.00033267994 -4.3908703e-05 6.2047768e-05 -10.239678 0 186880 -10.239678 -10.239678 -1.1103123e-09 1.0668564e-08 8.0420266e-08 -9.4419767e-08 -10.239678 0 Loop time of 15.394 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2387641699 -10.2396776294 -10.2396776294 Force two-norm initial, final = 0.108895 7.4723e-09 Force max component initial, final = 0.106486 1.4969e-09 Final line search alpha, max atom move = 0.5 7.48448e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 97.49 Neigh | 0.078711 | 0.078711 | 0.078711 | 0.0 | 0.51 Comm | 0.078312 | 0.078312 | 0.078312 | 0.0 | 0.51 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.01 Other | | 0.2278 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139055 ave 139055 max 139055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139055 Ave neighs/atom = 1198.75 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 : 186880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186880 -10.24683 -10.24683 -13.982377 -1.9208059 1.0987934 -41.125119 -10.24683 0 186900 -10.247658 -10.247658 -6.5535807 -2.6140015 -9.7958089 -7.2509318 -10.247658 0 187000 -10.247779 -10.247779 -0.18778999 0.66847574 0.019926098 -1.2517718 -10.247779 0 187100 -10.247784 -10.247784 0.30843366 0.73238653 0.15376517 0.039149274 -10.247784 0 187200 -10.247785 -10.247785 -0.0080552948 -0.0060561323 -0.014993683 -0.0031160692 -10.247785 0 187300 -10.247785 -10.247785 0.00057191375 -0.0081318882 0.00025937007 0.0095882593 -10.247785 0 187400 -10.247785 -10.247785 -0.00023125086 0.0018895435 0.00050834905 -0.0030916451 -10.247785 0 187500 -10.247785 -10.247785 5.8190642e-06 -3.1818241e-05 -3.21636e-05 8.1439033e-05 -10.247785 0 187586 -10.247785 -10.247785 2.0395086e-09 6.2173682e-07 -5.6865231e-07 -4.6965989e-08 -10.247785 0 Loop time of 16.7774 on 1 procs for 706 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2468299627 -10.2477853406 -10.2477853406 Force two-norm initial, final = 0.110282 9.87042e-09 Force max component initial, final = 0.107628 1.76102e-09 Final line search alpha, max atom move = 0.5 8.80509e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.298 | 16.298 | 16.298 | 0.0 | 97.14 Neigh | 0.09396 | 0.09396 | 0.09396 | 0.0 | 0.56 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.60 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.2836 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 187586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187586 -10.254775 -10.254775 -13.524679 -3.7170291 2.1152518 -38.972258 -10.254775 0 187600 -10.255481 -10.255481 10.597852 18.000925 3.7754838 10.017148 -10.255481 0 187700 -10.255643 -10.255643 0.15277594 0.0034194688 0.041812744 0.41309561 -10.255643 0 187800 -10.255644 -10.255644 -0.13215603 -0.030069661 -0.24316334 -0.1232351 -10.255644 0 187900 -10.255644 -10.255644 0.062187469 0.23250283 0.030206062 -0.076146488 -10.255644 0 188000 -10.255645 -10.255645 0.002339766 0.0020298947 0.0012136102 0.003775793 -10.255645 0 188100 -10.255645 -10.255645 0.00094318869 0.0012393496 0.0014001495 0.00019006694 -10.255645 0 188200 -10.255645 -10.255645 7.5027883e-05 0.00017634604 0.00010427818 -5.5540571e-05 -10.255645 0 188300 -10.255645 -10.255645 -7.3977492e-06 -1.085959e-05 -7.777771e-06 -3.555887e-06 -10.255645 0 188400 -10.255645 -10.255645 1.0412795e-07 8.3498163e-06 1.6928806e-06 -9.730313e-06 -10.255645 0 188500 -10.255645 -10.255645 -1.1250263e-06 8.7280737e-07 -6.4174347e-06 2.1695486e-06 -10.255645 0 188600 -10.255645 -10.255645 2.1438083e-06 6.0830643e-06 6.5171294e-07 -3.0335233e-07 -10.255645 0 188700 -10.255645 -10.255645 -1.5435786e-07 -9.1440484e-07 7.0365899e-07 -2.5232774e-07 -10.255645 0 188720 -10.255645 -10.255645 -1.7472571e-08 -4.1227288e-08 1.0148889e-08 -2.1339314e-08 -10.255645 0 Loop time of 27.0843 on 1 procs for 1134 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2547749935 -10.2556446469 -10.2556446469 Force two-norm initial, final = 0.104978 1.81258e-10 Force max component initial, final = 0.101933 1.07761e-10 Final line search alpha, max atom move = 1 1.07761e-10 Iterations, force evaluations = 1134 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.434 | 26.434 | 26.434 | 0.0 | 97.60 Neigh | 0.055133 | 0.055133 | 0.055133 | 0.0 | 0.20 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.55 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 0.4442 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139309 ave 139309 max 139309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139309 Ave neighs/atom = 1200.94 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 : 188720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188720 -10.261764 -10.261764 -11.70909 -5.6906186 3.6154205 -33.052071 -10.261764 0 188800 -10.262379 -10.262379 -0.083593566 -0.39720428 0.36881738 -0.2223938 -10.262379 0 188900 -10.262395 -10.262395 0.025965107 0.086629217 -0.023760501 0.015026606 -10.262395 0 189000 -10.262395 -10.262395 -0.029020913 0.096658338 -0.16510912 -0.018611961 -10.262395 0 189100 -10.262395 -10.262395 0.024245056 0.077136157 0.1182094 -0.12261039 -10.262395 0 189200 -10.262395 -10.262395 0.0001881739 0.00057119187 0.0003290002 -0.00033567038 -10.262395 0 189300 -10.262395 -10.262395 0.00039718532 0.00072484878 0.0020778945 -0.0016111873 -10.262395 0 189400 -10.262395 -10.262395 -1.6296739e-05 5.1636036e-05 5.9075237e-06 -0.00010643378 -10.262395 0 189452 -10.262395 -10.262395 -9.1196955e-09 3.7836819e-08 2.0574187e-08 -8.5770092e-08 -10.262395 0 Loop time of 16.2165 on 1 procs for 732 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 = -10.2617638551 -10.2623953365 -10.2623953365 Force two-norm initial, final = 0.0902921 2.29219e-09 Force max component initial, final = 0.0864009 5.45355e-10 Final line search alpha, max atom move = 0.5 2.72677e-10 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 97.71 Neigh | 0.073321 | 0.073321 | 0.073321 | 0.0 | 0.45 Comm | 0.074705 | 0.074705 | 0.074705 | 0.0 | 0.46 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.2219 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139497 ave 139497 max 139497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139497 Ave neighs/atom = 1202.56 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 : 189452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189452 -10.266786 -10.266786 -8.3363348 -7.5013644 5.535972 -23.043612 -10.266786 0 189500 -10.267085 -10.267085 -0.55015913 -0.84276733 -0.52519662 -0.28251344 -10.267085 0 189600 -10.267096 -10.267096 0.13503438 0.29691175 -0.077481847 0.18567325 -10.267096 0 189700 -10.267096 -10.267096 -0.019732032 0.0044428063 -0.094439187 0.030800286 -10.267096 0 189800 -10.267096 -10.267096 -0.024056904 -0.090975283 0.068879412 -0.050074843 -10.267096 0 189900 -10.267096 -10.267096 -0.013051344 -0.010973914 -0.011052162 -0.017127957 -10.267096 0 190000 -10.267096 -10.267096 -0.013732147 -0.010396059 -0.0092135715 -0.021586811 -10.267096 0 190100 -10.267096 -10.267096 -0.011624069 -0.0082531821 -0.0081088922 -0.018510134 -10.267096 0 190200 -10.267096 -10.267096 -0.00401969 -0.0051725192 -0.01679651 0.0099099592 -10.267096 0 190300 -10.267096 -10.267096 0.00010838814 2.6372625e-05 -0.00033862189 0.00063741368 -10.267096 0 190327 -10.267096 -10.267096 2.3085326e-05 2.8560813e-05 1.6429476e-05 2.426569e-05 -10.267096 0 Loop time of 19.5706 on 1 procs for 875 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 = -10.2667862531 -10.2670961697 -10.2670961697 Force two-norm initial, final = 0.0664104 1.21781e-07 Force max component initial, final = 0.060211 7.46095e-08 Final line search alpha, max atom move = 1 7.46095e-08 Iterations, force evaluations = 875 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 97.56 Neigh | 0.088153 | 0.088153 | 0.088153 | 0.0 | 0.45 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.56 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.01 Other | | 0.2784 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139513 ave 139513 max 139513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139513 Ave neighs/atom = 1202.7 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 : 190327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190327 -10.269064 -10.269064 -3.7638691 -8.7932797 7.5337092 -10.032037 -10.269064 0 190400 -10.26913 -10.26913 0.20528254 0.40118109 0.39095919 -0.17629266 -10.26913 0 190500 -10.269132 -10.269132 -0.095128895 -0.083323248 -0.018814098 -0.18324934 -10.269132 0 190600 -10.269132 -10.269132 -0.043513237 -0.037738824 -0.059641238 -0.03315965 -10.269132 0 190700 -10.269132 -10.269132 -0.027676305 -0.028280421 -0.031570716 -0.023177777 -10.269132 0 190800 -10.269132 -10.269132 0.00014833633 -7.8869583e-05 5.3057467e-05 0.00047082112 -10.269132 0 190900 -10.269132 -10.269132 4.6446582e-05 6.7092636e-05 2.8938756e-05 4.3308353e-05 -10.269132 0 191000 -10.269132 -10.269132 -6.6305892e-06 -1.9343807e-05 1.1874004e-05 -1.2421964e-05 -10.269132 0 191050 -10.269132 -10.269132 1.1312148e-08 4.3384167e-08 5.1978082e-08 -6.1425803e-08 -10.269132 0 Loop time of 16.1762 on 1 procs for 723 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2690640003 -10.2691320328 -10.2691320328 Force two-norm initial, final = 0.0405367 3.38453e-10 Force max component initial, final = 0.026205 1.60458e-10 Final line search alpha, max atom move = 0.5 8.02288e-11 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 97.98 Neigh | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 0.06 Comm | 0.097214 | 0.097214 | 0.097214 | 0.0 | 0.60 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.2179 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14148 ave 14148 max 14148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139553 ave 139553 max 139553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139553 Ave neighs/atom = 1203.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191050 -10.268543 -10.268543 1.0246023 -9.2112728 9.0728926 3.2121871 -10.268543 0 191100 -10.268559 -10.268559 0.093858088 0.17564717 0.033901377 0.072025716 -10.268559 0 191200 -10.26856 -10.26856 0.032453205 0.028930986 -0.072106592 0.14053522 -10.26856 0 191300 -10.26856 -10.26856 0.0072056441 0.0069294162 0.0090103613 0.0056771548 -10.26856 0 191400 -10.26856 -10.26856 0.0088808427 0.00021965065 0.0095031821 0.016919695 -10.26856 0 191500 -10.26856 -10.26856 0.001295732 0.0043265537 0.00021799103 -0.00065734887 -10.26856 0 191600 -10.26856 -10.26856 -0.001711593 -0.00021762308 -0.0024587457 -0.0024584101 -10.26856 0 191700 -10.26856 -10.26856 -0.00020819459 -0.00052074012 -0.0016512394 0.0015473958 -10.26856 0 191729 -10.26856 -10.26856 0.001581417 0.0013078413 0.001203664 0.0022327456 -10.26856 0 Loop time of 15.0366 on 1 procs for 679 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 = -10.2685430309 -10.268560207 -10.268560207 Force two-norm initial, final = 0.0349128 7.47625e-06 Force max component initial, final = 0.024058 5.83135e-06 Final line search alpha, max atom move = 1 5.83135e-06 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080988 | 0.080988 | 0.080988 | 0.0 | 0.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.2359 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191729 -10.265387 -10.265387 5.9952639 1.1772094 0.49533575 16.313246 -10.265387 0 191800 -10.26552 -10.26552 0.002433464 0.01807423 -0.00463608 -0.0061377578 -10.26552 0 191900 -10.265521 -10.265521 0.033684693 0.030994017 0.046643471 0.023416591 -10.265521 0 192000 -10.265521 -10.265521 -0.066467686 -0.083253141 -0.05725491 -0.058895008 -10.265521 0 192100 -10.265521 -10.265521 -0.065672421 0.0027401617 -0.12397751 -0.075779915 -10.265521 0 192200 -10.265521 -10.265521 -0.0081527626 -0.0080391443 -0.014274438 -0.0021447056 -10.265521 0 192300 -10.265521 -10.265521 0.00032832525 -0.00023609838 0.00042472747 0.00079634665 -10.265521 0 192400 -10.265521 -10.265521 4.0218438e-05 -1.3231354e-05 0.00011335078 2.0535891e-05 -10.265521 0 192435 -10.265521 -10.265521 -5.1135035e-09 -2.7825083e-08 1.9677389e-07 -1.8428931e-07 -10.265521 0 Loop time of 16.6982 on 1 procs for 706 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2653868242 -10.2655212553 -10.2655212553 Force two-norm initial, final = 0.0438555 1.58594e-08 Force max component initial, final = 0.0426082 3.57308e-09 Final line search alpha, max atom move = 0.5 1.78654e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.346 | 16.346 | 16.346 | 0.0 | 97.89 Neigh | 0.023505 | 0.023505 | 0.023505 | 0.0 | 0.14 Comm | 0.098041 | 0.098041 | 0.098041 | 0.0 | 0.59 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.01 Other | | 0.2292 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139491 ave 139491 max 139491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139491 Ave neighs/atom = 1202.51 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 : 192435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192435 -10.262318 -10.262318 5.9494812 -7.9400025 8.8883472 16.900099 -10.262318 0 192500 -10.262459 -10.262459 -0.0059589444 -0.19423253 -0.045086844 0.22144254 -10.262459 0 192600 -10.262466 -10.262466 -0.0056950146 -0.025377942 -0.06882853 0.077121428 -10.262466 0 192700 -10.262466 -10.262466 1.1098199e-05 0.0038098208 -0.0082855456 0.0045090194 -10.262466 0 192800 -10.262466 -10.262466 4.1277073e-06 1.8935145e-05 1.5949277e-05 -2.25013e-05 -10.262466 0 192900 -10.262466 -10.262466 3.9585915e-06 1.808322e-06 3.0936059e-06 6.9738466e-06 -10.262466 0 193000 -10.262466 -10.262466 -3.3125832e-08 -5.0630265e-08 -1.3026144e-07 8.151421e-08 -10.262466 0 193100 -10.262466 -10.262466 -4.1639726e-10 -3.9234254e-10 -1.0688378e-10 -7.4996545e-10 -10.262466 0 193104 -10.262466 -10.262466 2.9476839e-10 1.4003164e-09 4.925016e-10 -1.0085129e-09 -10.262466 0 Loop time of 15.9726 on 1 procs for 669 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 = -10.262318315 -10.2624656069 -10.2624656069 Force two-norm initial, final = 0.0549755 4.70218e-12 Force max component initial, final = 0.0441494 3.65967e-12 Final line search alpha, max atom move = 1 3.65967e-12 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 98.11 Neigh | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.13 Comm | 0.071167 | 0.071167 | 0.071167 | 0.0 | 0.45 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.01 Other | | 0.2079 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139599 ave 139599 max 139599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139599 Ave neighs/atom = 1203.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193104 -10.258347 -10.258347 7.7465448 -7.0743144 8.5090085 21.80494 -10.258347 0 193200 -10.258576 -10.258576 0.43965293 0.39816705 0.32687541 0.59391634 -10.258576 0 193300 -10.258577 -10.258577 -0.037130172 -0.025767817 -0.14596576 0.060343063 -10.258577 0 193400 -10.258578 -10.258578 0.12176605 0.14563557 0.075559444 0.14410313 -10.258578 0 193500 -10.258579 -10.258579 0.01245146 0.017814034 0.069169593 -0.049629247 -10.258579 0 193600 -10.258579 -10.258579 -0.0041807303 -0.0028627837 -0.0010375642 -0.0086418429 -10.258579 0 193700 -10.258579 -10.258579 0.0020961151 -0.0069612124 -0.0012695663 0.014519124 -10.258579 0 193800 -10.258579 -10.258579 -0.00010363822 0.00048146071 -0.0004624512 -0.00032992416 -10.258579 0 193807 -10.258579 -10.258579 4.926698e-05 -8.3978536e-05 0.00031858888 -8.68094e-05 -10.258579 0 Loop time of 15.9338 on 1 procs for 703 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 = -10.2583472825 -10.2585790443 -10.2585790443 Force two-norm initial, final = 0.0651955 9.99425e-07 Force max component initial, final = 0.0569737 8.32546e-07 Final line search alpha, max atom move = 1 8.32546e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 97.71 Neigh | 0.037153 | 0.037153 | 0.037153 | 0.0 | 0.23 Comm | 0.076622 | 0.076622 | 0.076622 | 0.0 | 0.48 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.2496 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139595 ave 139595 max 139595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139595 Ave neighs/atom = 1203.41 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 : 193807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193807 -10.254324 -10.254324 8.1002065 -5.9951278 7.5496986 22.746049 -10.254324 0 193900 -10.254569 -10.254569 0.25367169 -0.14470735 1.084373 -0.17865054 -10.254569 0 194000 -10.254571 -10.254571 -0.00051812852 -0.026123833 -0.015714941 0.040284388 -10.254571 0 194100 -10.254571 -10.254571 -0.0036618978 0.018918386 -0.0015688224 -0.028335257 -10.254571 0 194200 -10.254571 -10.254571 0.0056113933 0.0019096755 0.0017419328 0.013182572 -10.254571 0 194300 -10.254571 -10.254571 -0.011881141 -0.012778717 -0.01163697 -0.011227737 -10.254571 0 194400 -10.254571 -10.254571 0.0035261301 0.0061911308 0.0057656743 -0.0013784147 -10.254571 0 194500 -10.254571 -10.254571 4.3219481e-06 -8.1585931e-05 -9.7296282e-05 0.00019184806 -10.254571 0 194523 -10.254571 -10.254571 -4.8910034e-07 -1.9908682e-05 1.806574e-05 3.756402e-07 -10.254571 0 Loop time of 16.75 on 1 procs for 716 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2543243327 -10.2545706599 -10.2545706599 Force two-norm initial, final = 0.0659478 8.63557e-08 Force max component initial, final = 0.0594479 5.20536e-08 Final line search alpha, max atom move = 0.5 2.60268e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.406 | 16.406 | 16.406 | 0.0 | 97.94 Neigh | 0.026908 | 0.026908 | 0.026908 | 0.0 | 0.16 Comm | 0.076323 | 0.076323 | 0.076323 | 0.0 | 0.46 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.01 Other | | 0.2396 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139531 ave 139531 max 139531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139531 Ave neighs/atom = 1202.85 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 : 194523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194523 -10.250705 -10.250705 7.4733271 -4.8137051 6.2846705 20.949016 -10.250705 0 194600 -10.250908 -10.250908 -0.64647831 -0.67852125 -0.97315537 -0.28775831 -10.250908 0 194700 -10.250912 -10.250912 -0.00033330846 0.098671775 -0.023522066 -0.076149635 -10.250912 0 194800 -10.250912 -10.250912 -0.018538128 -0.050345293 -0.0010344808 -0.0042346097 -10.250912 0 194900 -10.250912 -10.250912 -0.00068772044 -0.001232478 -0.0012343912 0.00040370785 -10.250912 0 195000 -10.250912 -10.250912 -0.00010038011 -0.00033372258 5.8483146e-06 2.6733946e-05 -10.250912 0 195100 -10.250912 -10.250912 -2.9805801e-06 -8.2175365e-06 -7.5197246e-07 2.7768518e-08 -10.250912 0 195110 -10.250912 -10.250912 -1.2901516e-06 2.1051386e-06 -1.900815e-06 -4.0747784e-06 -10.250912 0 Loop time of 10.8301 on 1 procs for 587 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2507053156 -10.2509118397 -10.2509118397 Force two-norm initial, final = 0.0598135 2.06634e-08 Force max component initial, final = 0.0547661 1.06521e-08 Final line search alpha, max atom move = 1 1.06521e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 97.79 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.21 Comm | 0.058385 | 0.058385 | 0.058385 | 0.0 | 0.54 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.157 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139446 ave 139446 max 139446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139446 Ave neighs/atom = 1202.12 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 : 195110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195110 -10.247736 -10.247736 6.1893814 -3.7110881 4.8928174 17.386415 -10.247736 0 195200 -10.247871 -10.247871 -0.2952006 -0.33600107 0.07823719 -0.62783793 -10.247871 0 195300 -10.247876 -10.247876 -0.25448379 -0.44252184 -0.44413274 0.12320322 -10.247876 0 195400 -10.247878 -10.247878 -0.0054517536 -0.20612625 0.36119582 -0.17142483 -10.247878 0 195500 -10.247879 -10.247879 0.014918232 0.05326442 -0.025169671 0.016659947 -10.247879 0 195600 -10.247879 -10.247879 0.0097638909 0.0018227973 0.037713235 -0.010244359 -10.247879 0 195700 -10.247879 -10.247879 0.00047586863 -0.00088106429 0.001680228 0.00062844217 -10.247879 0 195753 -10.247879 -10.247879 -6.3577644e-06 6.9236132e-07 -1.9166371e-05 -5.9928381e-07 -10.247879 0 Loop time of 12.601 on 1 procs for 643 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 = -10.2477358868 -10.2478786206 -10.2478786206 Force two-norm initial, final = 0.0492671 5.65874e-08 Force max component initial, final = 0.0454643 5.01278e-08 Final line search alpha, max atom move = 1 5.01278e-08 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 97.64 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 0.11 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.63 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.01 Other | | 0.2027 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195753 -10.245539 -10.245539 4.5845003 -2.6502311 3.4693257 12.934406 -10.245539 0 195800 -10.245614 -10.245614 0.11128179 0.42484424 -0.2028821 0.11188322 -10.245614 0 195900 -10.245617 -10.245617 -0.32122927 -0.39283739 -0.3834692 -0.18738121 -10.245617 0 196000 -10.245618 -10.245618 0.11127855 0.11272631 0.18714092 0.033968432 -10.245618 0 196100 -10.245619 -10.245619 -0.14449972 -0.060455577 -0.21223537 -0.16080821 -10.245619 0 196200 -10.245619 -10.245619 0.011596762 0.0026117492 0.014070585 0.018107951 -10.245619 0 196300 -10.245619 -10.245619 -0.00016858961 -0.00031286335 6.096007e-05 -0.00025386556 -10.245619 0 196400 -10.245619 -10.245619 5.6639538e-08 3.7100855e-05 -3.0024242e-05 -6.9066947e-06 -10.245619 0 196460 -10.245619 -10.245619 -2.4027785e-08 -2.6546153e-07 1.2640446e-08 1.8073773e-07 -10.245619 0 Loop time of 17.3856 on 1 procs for 707 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2455394392 -10.2456193153 -10.2456193153 Force two-norm initial, final = 0.0364851 1.7193e-08 Force max component initial, final = 0.0338299 4.18505e-09 Final line search alpha, max atom move = 0.5 2.09252e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 97.38 Neigh | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.15 Comm | 0.085488 | 0.085488 | 0.085488 | 0.0 | 0.49 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.01 Other | | 0.3418 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 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 : 196460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196460 -10.244175 -10.244175 2.8641265 -1.5706739 2.1083789 8.0546745 -10.244175 0 196500 -10.244204 -10.244204 0.12686631 0.25989185 0.385696 -0.26498892 -10.244204 0 196600 -10.244205 -10.244205 0.1264528 0.092144387 0.33260776 -0.045393745 -10.244205 0 196700 -10.244206 -10.244206 0.071750514 0.040322625 0.17832683 -0.003397915 -10.244206 0 196800 -10.244206 -10.244206 0.084892815 -0.035764504 0.23959896 0.050843987 -10.244206 0 196900 -10.244207 -10.244207 -0.027207781 0.001512466 -0.064609523 -0.018526285 -10.244207 0 197000 -10.244207 -10.244207 -0.00014585441 0.00052319733 -0.00014254634 -0.00081821421 -10.244207 0 197100 -10.244207 -10.244207 -4.2557608e-05 -0.0001623935 0.0001243373 -8.9616626e-05 -10.244207 0 197107 -10.244207 -10.244207 -9.2509932e-06 7.4035465e-05 -5.3698182e-05 -4.8090263e-05 -10.244207 0 Loop time of 13.957 on 1 procs for 647 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 = -10.2441752039 -10.2442070515 -10.2442070515 Force two-norm initial, final = 0.0226564 2.75415e-07 Force max component initial, final = 0.0210705 1.93697e-07 Final line search alpha, max atom move = 1 1.93697e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.661 | 13.661 | 13.661 | 0.0 | 97.88 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 0.12 Comm | 0.094716 | 0.094716 | 0.094716 | 0.0 | 0.68 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.1831 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139374 ave 139374 max 139374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139374 Ave neighs/atom = 1201.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197107 -10.243669 -10.243669 1.0928454 -0.56779301 0.80514301 3.0411862 -10.243669 0 197200 -10.243674 -10.243674 -0.027739893 -0.075719379 0.0054422703 -0.012942572 -10.243674 0 197300 -10.243674 -10.243674 -0.010771616 -0.0055441545 -0.022182042 -0.0045886521 -10.243674 0 197400 -10.243674 -10.243674 -0.016526818 -0.044159623 -0.0022005031 -0.003220327 -10.243674 0 197500 -10.243674 -10.243674 0.0043903045 0.0023632058 0.0069369248 0.0038707828 -10.243674 0 197600 -10.243674 -10.243674 -0.00059354455 -0.00030018953 -0.00078119157 -0.00069925255 -10.243674 0 197700 -10.243674 -10.243674 0.00019996799 0.00024784179 -8.8429274e-07 0.00035294646 -10.243674 0 197800 -10.243674 -10.243674 -2.6442078e-05 -4.8464959e-05 4.4136644e-05 -7.499792e-05 -10.243674 0 197817 -10.243674 -10.243674 4.5008802e-07 4.1175247e-07 4.6103489e-07 4.7747669e-07 -10.243674 0 Loop time of 18.7655 on 1 procs for 710 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2436688989 -10.2436742714 -10.2436742714 Force two-norm initial, final = 0.00857965 1.07999e-08 Force max component initial, final = 0.00795638 2.33219e-09 Final line search alpha, max atom move = 0.5 1.16609e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 97.92 Neigh | 0.008606 | 0.008606 | 0.008606 | 0.0 | 0.05 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.56 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.2754 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197817 -10.244027 -10.244027 -0.67442245 0.40162662 -0.4773594 -1.9475346 -10.244027 0 197900 -10.24403 -10.24403 0.049176662 -0.053117372 0.094870403 0.10577696 -10.24403 0 198000 -10.24403 -10.24403 0.00036257263 -0.0015874199 0.00042108667 0.0022540511 -10.24403 0 198100 -10.24403 -10.24403 0.0020297798 0.0024953414 0.002150466 0.001443532 -10.24403 0 198172 -10.24403 -10.24403 -2.2275766e-08 -1.4382145e-06 1.7923613e-06 -4.2097406e-07 -10.24403 0 Loop time of 8.17189 on 1 procs for 355 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.244027101 -10.2440299594 -10.2440299594 Force two-norm initial, final = 0.00552456 9.09165e-08 Force max component initial, final = 0.00509536 2.05905e-08 Final line search alpha, max atom move = 0.5 1.02952e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0133 | 8.0133 | 8.0133 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 0.50 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.01 Other | | 0.1173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139420 ave 139420 max 139420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139420 Ave neighs/atom = 1201.9 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198172 -10.245244 -10.245244 -2.3775516 1.3664422 -1.7254206 -6.7736765 -10.245244 0 198200 -10.245267 -10.245267 0.27213728 0.089890182 0.17832192 0.54819974 -10.245267 0 198300 -10.245268 -10.245268 0.022624732 0.030837743 0.018823675 0.018212779 -10.245268 0 198400 -10.245268 -10.245268 -0.00011376172 0.0056894079 4.4232693e-05 -0.0060749258 -10.245268 0 198500 -10.245268 -10.245268 -0.00025153417 -2.9888743e-06 -0.00024212509 -0.00050948855 -10.245268 0 198527 -10.245268 -10.245268 2.8589328e-08 -4.0734538e-06 2.6164594e-06 1.5427624e-06 -10.245268 0 Loop time of 7.42856 on 1 procs for 355 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2452444 -10.2452683313 -10.2452683313 Force two-norm initial, final = 0.0190487 4.81797e-07 Force max component initial, final = 0.0177216 9.90527e-08 Final line search alpha, max atom move = 0.5 4.95263e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2845 | 7.2845 | 7.2845 | 0.0 | 98.06 Neigh | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 0.13 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.48 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Other | | 0.0982 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198527 -10.247297 -10.247297 -3.9524643 2.3153762 -2.953587 -11.219182 -10.247297 0 198600 -10.247361 -10.247361 -0.020173952 -0.13715424 0.087209277 -0.01057689 -10.247361 0 198700 -10.247363 -10.247363 -0.010962429 -0.0046103764 -0.01403477 -0.014242142 -10.247363 0 198800 -10.247363 -10.247363 -0.044201817 -0.01463046 -0.07097923 -0.046995762 -10.247363 0 198900 -10.247363 -10.247363 0.0040924135 -0.0082921335 0.005461446 0.015107928 -10.247363 0 199000 -10.247363 -10.247363 -5.1672519e-06 0.00016582194 -5.0357734e-05 -0.00013096596 -10.247363 0 199100 -10.247363 -10.247363 -0.00013634692 -0.00061062165 -0.00027103495 0.00047261584 -10.247363 0 199200 -10.247363 -10.247363 4.1003908e-06 -2.3854093e-05 8.4958115e-06 2.7659454e-05 -10.247363 0 199233 -10.247363 -10.247363 4.7451953e-09 2.7513248e-08 -3.0073863e-08 1.6796201e-08 -10.247363 0 Loop time of 14.1937 on 1 procs for 706 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 = -10.2472973896 -10.2473630956 -10.2473630956 Force two-norm initial, final = 0.0316259 1.78426e-08 Force max component initial, final = 0.0293495 3.23057e-09 Final line search alpha, max atom move = 0.5 1.61528e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.896 | 13.896 | 13.896 | 0.0 | 97.90 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.12 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.61 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.01 Other | | 0.1922 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139406 ave 139406 max 139406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139406 Ave neighs/atom = 1201.78 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 : 199233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199233 -10.25013 -10.25013 -5.3843545 3.2424214 -4.1611218 -15.234363 -10.25013 0 199300 -10.25025 -10.25025 0.2167048 0.30050781 -0.001726782 0.35133339 -10.25025 0 199400 -10.250252 -10.250252 0.0022336256 -0.0013801 0.0071469606 0.00093401617 -10.250252 0 199500 -10.250252 -10.250252 0.00077596718 0.0045360738 0.00087178227 -0.0030799545 -10.250252 0 199600 -10.250252 -10.250252 -0.00024123638 -0.0002432518 -0.00019690493 -0.00028355239 -10.250252 0 199700 -10.250252 -10.250252 9.043741e-05 3.3204221e-05 4.2992559e-05 0.00019511545 -10.250252 0 199800 -10.250252 -10.250252 1.2163825e-06 2.2393033e-05 -1.641119e-06 -1.7102766e-05 -10.250252 0 199900 -10.250252 -10.250252 -4.6059454e-07 -1.107256e-06 -1.0338019e-07 -1.7114745e-07 -10.250252 0 199928 -10.250252 -10.250252 -1.086426e-08 -1.211965e-08 -2.7594779e-08 7.121649e-09 -10.250252 0 Loop time of 13.924 on 1 procs for 695 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 = -10.2501295589 -10.2502517621 -10.2502517621 Force two-norm initial, final = 0.0430822 8.94477e-11 Force max component initial, final = 0.0398471 7.21646e-11 Final line search alpha, max atom move = 1 7.21646e-11 Iterations, force evaluations = 695 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 97.86 Neigh | 0.036932 | 0.036932 | 0.036932 | 0.0 | 0.27 Comm | 0.070086 | 0.070086 | 0.070086 | 0.0 | 0.50 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.19 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139477 ave 139477 max 139477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139477 Ave neighs/atom = 1202.39 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 : 199928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199928 -10.253623 -10.253623 -6.5449598 4.15935 -5.336625 -18.457604 -10.253623 0 200000 -10.253802 -10.253802 0.091543189 -0.55251524 0.26321376 0.56393105 -10.253802 0 200100 -10.253805 -10.253805 -0.0048379379 -0.029403483 -0.011173471 0.02606314 -10.253805 0 200200 -10.253805 -10.253805 0.0013856177 0.004033964 0.00021170746 -8.8818372e-05 -10.253805 0 200298 -10.253805 -10.253805 1.2904568e-06 4.1143263e-05 6.8913886e-06 -4.4163281e-05 -10.253805 0 Loop time of 7.15468 on 1 procs for 370 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2536231509 -10.2538048616 -10.2538048616 Force two-norm initial, final = 0.0525121 3.61805e-07 Force max component initial, final = 0.0482679 1.15495e-07 Final line search alpha, max atom move = 0.5 5.77473e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9762 | 6.9762 | 6.9762 | 0.0 | 97.51 Neigh | 0.039818 | 0.039818 | 0.039818 | 0.0 | 0.56 Comm | 0.038123 | 0.038123 | 0.038123 | 0.0 | 0.53 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.01 Other | | 0.0999 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139441 ave 139441 max 139441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139441 Ave neighs/atom = 1202.08 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 : 200298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200298 -10.257553 -10.257553 -7.2036161 5.1271787 -6.4337808 -20.304246 -10.257553 0 200300 -10.257566 -10.257566 -2.1946674 -3.216069 -2.8214346 -0.54649855 -10.257566 0 200400 -10.257768 -10.257768 0.021215278 0.10814983 0.53111636 -0.57562035 -10.257768 0 200500 -10.257775 -10.257775 0.12030781 0.17247034 0.33044786 -0.14199477 -10.257775 0 200600 -10.257777 -10.257777 -0.016396438 -0.091339542 -0.2242338 0.26638403 -10.257777 0 200700 -10.257777 -10.257777 0.0029642547 0.017009471 0.013188341 -0.021305048 -10.257777 0 200800 -10.257777 -10.257777 0.028037809 0.005490299 0.011300785 0.067322344 -10.257777 0 200900 -10.257777 -10.257777 -0.023497632 -0.030492064 -0.033073101 -0.0069277319 -10.257777 0 201000 -10.257777 -10.257777 0.00035763064 0.00036729846 0.00029201056 0.0004135829 -10.257777 0 201100 -10.257777 -10.257777 -0.00013454077 0.00036453112 6.6480753e-05 -0.00083463418 -10.257777 0 201200 -10.257777 -10.257777 -1.5933215e-08 1.7218141e-07 5.3907702e-08 -2.7388875e-07 -10.257777 0 201300 -10.257777 -10.257777 -5.220081e-08 7.9832988e-08 -1.1858325e-07 -1.1785217e-07 -10.257777 0 201353 -10.257777 -10.257777 -2.006458e-10 5.6095999e-10 -9.8628249e-10 -1.7661491e-10 -10.257777 0 Loop time of 21.729 on 1 procs for 1055 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.257553232 -10.2577773942 -10.2577773942 Force two-norm initial, final = 0.0584905 4.23259e-12 Force max component initial, final = 0.0530837 2.57805e-12 Final line search alpha, max atom move = 0.5 1.28903e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 97.68 Neigh | 0.035939 | 0.035939 | 0.035939 | 0.0 | 0.17 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.55 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.3473 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139505 ave 139505 max 139505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139505 Ave neighs/atom = 1202.63 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 : 201353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201353 -10.261521 -10.261521 -7.1199713 6.1292911 -7.4074509 -20.081754 -10.261521 0 201400 -10.261737 -10.261737 -0.47574004 -0.22715604 -0.81038026 -0.38968381 -10.261737 0 201500 -10.261744 -10.261744 -0.012787881 -0.12662832 0.20201162 -0.11374695 -10.261744 0 201600 -10.261744 -10.261744 0.0019162025 0.0020925568 -0.0053466579 0.0090027086 -10.261744 0 201700 -10.261744 -10.261744 0.0015785713 0.0021496424 0.003254155 -0.00066808349 -10.261744 0 201733 -10.261744 -10.261744 8.7882557e-07 -3.6023837e-05 7.7026438e-05 -3.8366124e-05 -10.261744 0 Loop time of 7.95146 on 1 procs for 380 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2615205313 -10.2617437399 -10.2617437399 Force two-norm initial, final = 0.0593812 4.8061e-07 Force max component initial, final = 0.0524878 2.01295e-07 Final line search alpha, max atom move = 0.5 1.00647e-07 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7503 | 7.7503 | 7.7503 | 0.0 | 97.47 Neigh | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.54 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 0.49 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Other | | 0.1185 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139490 ave 139490 max 139490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139490 Ave neighs/atom = 1202.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201733 -10.264884 -10.264884 -5.9135026 7.052902 -8.0376075 -16.755802 -10.264884 0 201800 -10.26504 -10.26504 0.22317943 0.42658411 -0.17723194 0.42018614 -10.26504 0 201900 -10.265042 -10.265042 -0.10961491 -0.169548 -0.014299572 -0.14499715 -10.265042 0 202000 -10.265042 -10.265042 -0.027694885 -0.0035668731 -0.076882245 -0.0026355377 -10.265042 0 202100 -10.265042 -10.265042 0.020503725 0.073200367 0.028664774 -0.040353965 -10.265042 0 202200 -10.265042 -10.265042 -0.0013129775 -0.0042827982 0.0043782707 -0.0040344049 -10.265042 0 202300 -10.265042 -10.265042 -6.433794e-05 -0.00055676713 0.00026006284 0.00010369047 -10.265042 0 202400 -10.265042 -10.265042 -8.7513235e-06 -0.00015106355 -4.8830365e-05 0.00017363994 -10.265042 0 202415 -10.265042 -10.265042 4.637433e-07 -2.1339797e-06 3.2395148e-06 2.856948e-07 -10.265042 0 Loop time of 13.5335 on 1 procs for 682 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 = -10.2648835654 -10.265042409 -10.265042409 Force two-norm initial, final = 0.0528857 2.1633e-08 Force max component initial, final = 0.0437833 8.46444e-09 Final line search alpha, max atom move = 1 8.46444e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.216 | 13.216 | 13.216 | 0.0 | 97.65 Neigh | 0.027493 | 0.027493 | 0.027493 | 0.0 | 0.20 Comm | 0.08467 | 0.08467 | 0.08467 | 0.0 | 0.63 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.2041 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139343 ave 139343 max 139343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139343 Ave neighs/atom = 1201.23 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 : 202415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202415 -10.266759 -10.266759 -3.1665424 7.8811562 -8.1611232 -9.2196601 -10.266759 0 202500 -10.266813 -10.266813 0.18691927 0.37639398 0.75707277 -0.57270895 -10.266813 0 202600 -10.266814 -10.266814 0.10204562 0.046163237 0.076648253 0.18332537 -10.266814 0 202700 -10.266814 -10.266814 -6.674252e-05 9.0505157e-05 5.7475658e-05 -0.00034820838 -10.266814 0 202800 -10.266814 -10.266814 0.00062116431 0.00096688843 0.00073492504 0.00016167945 -10.266814 0 202900 -10.266814 -10.266814 -5.6003645e-07 -7.531797e-07 -9.3633107e-07 9.4014295e-09 -10.266814 0 202926 -10.266814 -10.266814 -1.6446285e-06 -1.8013603e-06 -2.0302227e-06 -1.1023025e-06 -10.266814 0 Loop time of 9.9939 on 1 procs for 511 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 = -10.2667589514 -10.266813997 -10.266813997 Force two-norm initial, final = 0.0386207 7.90886e-09 Force max component initial, final = 0.0240861 5.30433e-09 Final line search alpha, max atom move = 1 5.30433e-09 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7924 | 9.7924 | 9.7924 | 0.0 | 97.98 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 0.12 Comm | 0.050311 | 0.050311 | 0.050311 | 0.0 | 0.50 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.01 Other | | 0.138 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139319 ave 139319 max 139319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139319 Ave neighs/atom = 1201.03 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202926 -10.266224 -10.266224 1.2015377 8.3101634 -7.5448058 2.8392556 -10.266224 0 203000 -10.26624 -10.26624 -0.039232503 -0.030556728 -0.043366539 -0.043774241 -10.26624 0 203100 -10.26624 -10.26624 -0.018250642 -0.0011278368 -0.02443682 -0.029187268 -10.26624 0 203200 -10.26624 -10.26624 -0.015565872 0.011508299 0.018265799 -0.076471715 -10.26624 0 203300 -10.26624 -10.26624 -0.0013994466 -0.0083775596 0.0095755907 -0.005396371 -10.26624 0 203400 -10.26624 -10.26624 -0.00074435916 -0.0013093306 0.0012467748 -0.0021705217 -10.26624 0 203500 -10.26624 -10.26624 0.00065110564 0.00048505651 0.0039024228 -0.0024341624 -10.26624 0 203600 -10.26624 -10.26624 6.897657e-05 0.0009903861 0.0012638316 -0.002047288 -10.26624 0 203700 -10.26624 -10.26624 0.000136414 3.4361868e-05 0.00032464605 5.0234095e-05 -10.26624 0 203800 -10.26624 -10.26624 6.3541733e-06 -9.9250172e-06 1.3745064e-05 1.5242473e-05 -10.26624 0 203900 -10.26624 -10.26624 1.8440023e-06 3.1539116e-06 1.2645347e-06 1.1135605e-06 -10.26624 0 203989 -10.26624 -10.26624 1.7994888e-08 1.8746048e-08 1.6671035e-08 1.8567582e-08 -10.26624 0 Loop time of 20.8166 on 1 procs for 1063 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2662243576 -10.2662404626 -10.2662404626 Force two-norm initial, final = 0.0303842 1.83288e-10 Force max component initial, final = 0.0217078 4.89609e-11 Final line search alpha, max atom move = 0.5 2.44805e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 98.06 Neigh | 0.0045252 | 0.0045252 | 0.0045252 | 0.0 | 0.02 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.51 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.2915 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 203989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203989 -10.262785 -10.262785 6.526834 7.9604415 -6.2113262 17.831387 -10.262785 0 204000 -10.26292 -10.26292 -0.92960445 0.94413007 -1.8370526 -1.8958908 -10.26292 0 204100 -10.262948 -10.262948 0.23791777 0.38383799 -0.29246839 0.62238371 -10.262948 0 204200 -10.262952 -10.262952 0.20317037 0.43957992 0.44278418 -0.27285299 -10.262952 0 204300 -10.262953 -10.262953 0.053078424 -0.19054808 0.22002517 0.12975818 -10.262953 0 204400 -10.262954 -10.262954 0.00071230667 0.01003665 -0.0024140405 -0.0054856893 -10.262954 0 204500 -10.262954 -10.262954 0.00086228897 -0.0096551797 0.0086082062 0.0036338404 -10.262954 0 204600 -10.262954 -10.262954 0.0045638281 0.010115941 -0.005683695 0.0092592384 -10.262954 0 204700 -10.262954 -10.262954 0.00052546101 0.00035031884 0.00035277622 0.00087328796 -10.262954 0 204800 -10.262954 -10.262954 0.00014718983 0.00016666969 0.00019134399 8.3555815e-05 -10.262954 0 204815 -10.262954 -10.262954 -0.00014765626 -0.00012447308 -6.8480698e-05 -0.00025001499 -10.262954 0 Loop time of 18.1785 on 1 procs for 826 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 = -10.2627847506 -10.2629537001 -10.2629537001 Force two-norm initial, final = 0.0546525 9.22323e-07 Force max component initial, final = 0.0465808 6.53076e-07 Final line search alpha, max atom move = 1 6.53076e-07 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.813 | 17.813 | 17.813 | 0.0 | 97.99 Neigh | 0.03391 | 0.03391 | 0.03391 | 0.0 | 0.19 Comm | 0.083753 | 0.083753 | 0.083753 | 0.0 | 0.46 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.2465 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139429 ave 139429 max 139429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139429 Ave neighs/atom = 1201.97 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 : 204815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204815 -10.256784 -10.256784 11.63305 6.743534 -4.4615455 32.617161 -10.256784 0 204900 -10.257284 -10.257284 0.0024310772 -0.55479934 0.43690347 0.1251891 -10.257284 0 205000 -10.257286 -10.257286 0.056886323 -0.0022215435 0.10353844 0.069342069 -10.257286 0 205100 -10.257286 -10.257286 -0.044783099 -0.20943694 -0.0013419409 0.076429586 -10.257286 0 205200 -10.257286 -10.257286 0.018302058 -0.020716558 0.060680519 0.014942212 -10.257286 0 205300 -10.257286 -10.257286 0.014666682 -0.010201239 0.030110441 0.024090843 -10.257286 0 205400 -10.257286 -10.257286 -0.01135075 -0.0042547141 -0.018492264 -0.011305271 -10.257286 0 205500 -10.257286 -10.257286 0.001700167 0.0054040615 0.004144085 -0.0044476455 -10.257286 0 205600 -10.257286 -10.257286 4.3185419e-05 0.00010355925 -0.00019005014 0.00021604714 -10.257286 0 205700 -10.257286 -10.257286 -3.5805604e-05 -3.011705e-05 -8.6640076e-05 9.340313e-06 -10.257286 0 205800 -10.257286 -10.257286 2.3192282e-07 2.1693441e-07 8.9875809e-08 3.8895823e-07 -10.257286 0 205871 -10.257286 -10.257286 -1.0527581e-08 1.8933729e-07 -8.0011053e-08 -1.4090898e-07 -10.257286 0 Loop time of 23.9601 on 1 procs for 1056 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256783697 -10.2572862375 -10.2572862375 Force two-norm initial, final = 0.0899461 7.76515e-10 Force max component initial, final = 0.0852235 4.94896e-10 Final line search alpha, max atom move = 0.5 2.47448e-10 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.486 | 23.486 | 23.486 | 0.0 | 98.02 Neigh | 0.028405 | 0.028405 | 0.028405 | 0.0 | 0.12 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.46 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.3334 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139284 ave 139284 max 139284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139284 Ave neighs/atom = 1200.72 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 : 205871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205871 -10.24924 -10.24924 15.214536 4.8101373 -2.7412112 43.574682 -10.24924 0 205900 -10.250004 -10.250004 0.10655354 0.50592989 0.5345851 -0.72085436 -10.250004 0 206000 -10.250081 -10.250081 -0.0096552931 0.021925904 -0.03079018 -0.020101604 -10.250081 0 206100 -10.250082 -10.250082 0.0047083471 0.013237124 -0.0013768364 0.0022647535 -10.250082 0 206200 -10.250082 -10.250082 -0.0007211113 -0.0039095552 0.011455508 -0.0097092865 -10.250082 0 206261 -10.250082 -10.250082 -2.0594946e-05 -3.8756029e-05 2.5361574e-05 -4.8390381e-05 -10.250082 0 Loop time of 8.92834 on 1 procs for 390 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2492403286 -10.2500817694 -10.2500817694 Force two-norm initial, final = 0.117645 1.54552e-06 Force max component initial, final = 0.113896 3.53445e-07 Final line search alpha, max atom move = 0.5 1.76723e-07 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7301 | 8.7301 | 8.7301 | 0.0 | 97.78 Neigh | 0.036872 | 0.036872 | 0.036872 | 0.0 | 0.41 Comm | 0.043266 | 0.043266 | 0.043266 | 0.0 | 0.48 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.01 Other | | 0.1174 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139197 ave 139197 max 139197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139197 Ave neighs/atom = 1199.97 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 : 206261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206261 -10.241234 -10.241234 16.852056 2.6912855 -1.4502704 49.315152 -10.241234 0 206300 -10.242212 -10.242212 -0.16290987 -0.28472183 0.55061614 -0.75462392 -10.242212 0 206400 -10.242265 -10.242265 0.075011036 0.079842835 0.14004469 0.0051455826 -10.242265 0 206500 -10.242265 -10.242265 0.071285895 0.039190867 0.012193519 0.1624733 -10.242265 0 206600 -10.242265 -10.242265 -0.074898741 -0.10392594 -0.11204587 -0.0087244147 -10.242265 0 206700 -10.242265 -10.242265 0.0051442038 0.0076494139 -0.0058810331 0.01366423 -10.242265 0 206800 -10.242265 -10.242265 -0.00026027901 -0.0029041218 -0.002583155 0.0047064397 -10.242265 0 206900 -10.242265 -10.242265 -0.00018172537 -0.0033447053 0.0013281691 0.0014713601 -10.242265 0 207000 -10.242265 -10.242265 -0.00014517844 -0.00026096597 -0.00023163763 5.7068291e-05 -10.242265 0 207100 -10.242265 -10.242265 0.0011264896 0.0010852322 0.0010882865 0.0012059501 -10.242265 0 207200 -10.242265 -10.242265 -2.3537634e-06 2.8389755e-06 1.5923386e-06 -1.1492604e-05 -10.242265 0 207236 -10.242265 -10.242265 1.3585543e-07 6.6642784e-07 9.6661236e-07 -1.2254739e-06 -10.242265 0 Loop time of 22.6187 on 1 procs for 975 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 = -10.2412344711 -10.242265461 -10.242265461 Force two-norm initial, final = 0.132336 4.72536e-09 Force max component initial, final = 0.128965 3.20447e-09 Final line search alpha, max atom move = 1 3.20447e-09 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.104 | 22.104 | 22.104 | 0.0 | 97.73 Neigh | 0.083071 | 0.083071 | 0.083071 | 0.0 | 0.37 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.52 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.3119 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139149 ave 139149 max 139149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139149 Ave neighs/atom = 1199.56 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 : 207236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207236 -10.233505 -10.233505 16.856116 0.83020195 -0.56047038 50.298618 -10.233505 0 207300 -10.234528 -10.234528 -0.24549709 -0.066557056 -0.70686465 0.036930429 -10.234528 0 207400 -10.234547 -10.234547 -0.01925347 -0.17325236 0.1748332 -0.05934125 -10.234547 0 207500 -10.23455 -10.23455 0.17155817 0.26401322 0.22536497 0.025296322 -10.23455 0 207600 -10.23455 -10.23455 0.002101135 -0.0043071151 0.0032340993 0.0073764207 -10.23455 0 207700 -10.23455 -10.23455 0.027984858 0.042555071 0.011176432 0.03022307 -10.23455 0 207800 -10.23455 -10.23455 -0.0056067254 -0.0051116642 -0.0071950716 -0.0045134404 -10.23455 0 207900 -10.23455 -10.23455 0.00078252501 0.0010385317 0.00080722286 0.00050182046 -10.23455 0 208000 -10.23455 -10.23455 -2.5915031e-05 0.00060580207 -0.00060479765 -7.8749508e-05 -10.23455 0 208100 -10.23455 -10.23455 -0.00020407469 -5.4923569e-05 -0.00013732039 -0.00041998011 -10.23455 0 208200 -10.23455 -10.23455 -4.9699712e-05 -9.3814113e-05 -3.0696909e-05 -2.4588113e-05 -10.23455 0 208228 -10.23455 -10.23455 -2.184136e-07 1.1634022e-05 -3.7421009e-06 -8.5471616e-06 -10.23455 0 Loop time of 20.5702 on 1 procs for 992 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 = -10.2335054391 -10.234550233 -10.234550233 Force two-norm initial, final = 0.134732 4.17709e-08 Force max component initial, final = 0.131611 3.0463e-08 Final line search alpha, max atom move = 1 3.0463e-08 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.088 | 20.088 | 20.088 | 0.0 | 97.65 Neigh | 0.074269 | 0.074269 | 0.074269 | 0.0 | 0.36 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 0.50 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.3037 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 1198.25 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 : 208228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208228 -10.226438 -10.226438 15.817506 -0.54656108 -0.018899099 48.017979 -10.226438 0 208300 -10.227368 -10.227368 -0.22565864 -0.068464734 -0.071439325 -0.53707186 -10.227368 0 208400 -10.227373 -10.227373 -0.21137911 0.1453354 -0.70770769 -0.071765035 -10.227373 0 208500 -10.227375 -10.227375 -0.043903712 -0.016541732 0.074702382 -0.18987178 -10.227375 0 208600 -10.227376 -10.227376 -0.0091750963 -0.030624997 -0.047743032 0.05084274 -10.227376 0 208700 -10.227376 -10.227376 0.0052716143 0.0006630515 0.0069554559 0.0081963356 -10.227376 0 208800 -10.227376 -10.227376 -0.006225712 -0.0093899563 0.0046204103 -0.01390759 -10.227376 0 208900 -10.227376 -10.227376 0.011002797 0.016175627 0.0092912985 0.0075414643 -10.227376 0 209000 -10.227376 -10.227376 0.0082408001 0.003512561 0.012035969 0.0091738705 -10.227376 0 209100 -10.227376 -10.227376 9.865596e-05 0.0016434538 -0.0013863643 3.8878477e-05 -10.227376 0 209165 -10.227376 -10.227376 -0.0011814883 -0.001968819 -0.00049129204 -0.001084354 -10.227376 0 Loop time of 21.7567 on 1 procs for 937 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2264377173 -10.227376268 -10.227376268 Force two-norm initial, final = 0.128588 6.61153e-06 Force max component initial, final = 0.125717 5.15813e-06 Final line search alpha, max atom move = 1 5.15813e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 97.88 Neigh | 0.044897 | 0.044897 | 0.044897 | 0.0 | 0.21 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.52 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.3019 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138957 ave 138957 max 138957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138957 Ave neighs/atom = 1197.91 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 : 209165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209165 -10.220193 -10.220193 14.187576 -1.443283 0.24201899 43.763991 -10.220193 0 209200 -10.220924 -10.220924 1.1321552 0.16814887 2.6269982 0.6013185 -10.220924 0 209300 -10.220967 -10.220967 -0.27065381 0.41922516 -0.16983255 -1.061354 -10.220967 0 209400 -10.220968 -10.220968 -0.030518906 -0.10400558 0.10907907 -0.096630205 -10.220968 0 209500 -10.220969 -10.220969 0.059823586 0.17678803 0.025014597 -0.022331867 -10.220969 0 209600 -10.220969 -10.220969 0.037105755 0.048695118 -0.00081113986 0.063433286 -10.220969 0 209700 -10.220969 -10.220969 -0.009140709 -0.013558498 -0.008008792 -0.0058548372 -10.220969 0 209800 -10.220969 -10.220969 0.00056844667 0.0017941158 0.00044695874 -0.00053573454 -10.220969 0 209872 -10.220969 -10.220969 9.3888795e-05 9.4979634e-05 9.19051e-05 9.4781651e-05 -10.220969 0 Loop time of 18.4562 on 1 procs for 707 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2201926132 -10.2209688896 -10.2209688896 Force two-norm initial, final = 0.117242 5.57918e-07 Force max component initial, final = 0.114646 2.48967e-07 Final line search alpha, max atom move = 0.5 1.24483e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.027 | 18.027 | 18.027 | 0.0 | 97.68 Neigh | 0.095735 | 0.095735 | 0.095735 | 0.0 | 0.52 Comm | 0.08054 | 0.08054 | 0.08054 | 0.0 | 0.44 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.01 Other | | 0.2515 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138873 ave 138873 max 138873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138873 Ave neighs/atom = 1197.18 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 : 209872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209872 -10.214816 -10.214816 12.330702 -1.9034271 0.37622435 38.519309 -10.214816 0 209900 -10.215355 -10.215355 0.54155275 0.5332312 0.55260458 0.53882247 -10.215355 0 210000 -10.215414 -10.215414 0.19975564 0.15145111 0.33310086 0.11471494 -10.215414 0 210100 -10.215418 -10.215418 0.067637564 0.035961081 0.069472767 0.097478843 -10.215418 0 210200 -10.215418 -10.215418 0.031702272 -0.0023222366 -0.0044748257 0.10190388 -10.215418 0 210300 -10.215419 -10.215419 0.016290635 0.015095924 0.0038657778 0.029910203 -10.215419 0 210400 -10.215419 -10.215419 0.0023882794 0.0014119353 0.0050601181 0.00069278488 -10.215419 0 210500 -10.215419 -10.215419 -0.00067243568 -0.0028504955 0.0026558519 -0.0018226635 -10.215419 0 210593 -10.215419 -10.215419 0.00012627292 0.00012637881 0.00012646537 0.00012597458 -10.215419 0 Loop time of 15.9789 on 1 procs for 721 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2148162934 -10.2154185832 -10.2154185832 Force two-norm initial, final = 0.103255 8.00254e-07 Force max component initial, final = 0.100961 3.31614e-07 Final line search alpha, max atom move = 0.5 1.65807e-07 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 97.85 Neigh | 0.041356 | 0.041356 | 0.041356 | 0.0 | 0.26 Comm | 0.075228 | 0.075228 | 0.075228 | 0.0 | 0.47 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2257 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 1198.44 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 : 210593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210593 -10.210299 -10.210299 10.391392 -2.0712998 0.40726547 32.83821 -10.210299 0 210600 -10.210592 -10.210592 0.16197548 -0.84792852 -0.028293375 1.3621483 -10.210592 0 210700 -10.210739 -10.210739 -0.56398799 -0.36354369 -0.76981988 -0.55860039 -10.210739 0 210800 -10.21074 -10.21074 -0.038108825 -0.061860147 -0.066106191 0.013639864 -10.21074 0 210900 -10.21074 -10.21074 0.0016039248 0.0050615287 0.0059155519 -0.0061653062 -10.21074 0 211000 -10.21074 -10.21074 0.0030742993 0.00059341078 0.0054243526 0.0032051345 -10.21074 0 211003 -10.21074 -10.21074 -7.4381504e-06 -3.5186233e-05 -8.6307219e-05 9.9179001e-05 -10.21074 0 Loop time of 9.48218 on 1 procs for 410 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2102985257 -10.2107395313 -10.2107395313 Force two-norm initial, final = 0.0880931 1.08521e-06 Force max component initial, final = 0.0861122 2.60078e-07 Final line search alpha, max atom move = 0.5 1.30039e-07 Iterations, force evaluations = 410 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.263 | 9.263 | 9.263 | 0.0 | 97.69 Neigh | 0.028931 | 0.028931 | 0.028931 | 0.0 | 0.31 Comm | 0.042798 | 0.042798 | 0.042798 | 0.0 | 0.45 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.1466 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139006 ave 139006 max 139006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139006 Ave neighs/atom = 1198.33 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 : 211003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211003 -10.206606 -10.206606 8.4836894 -1.978801 0.35605685 27.073812 -10.206606 0 211100 -10.206908 -10.206908 0.05037458 0.18622817 -0.0045590332 -0.030545394 -10.206908 0 211200 -10.206909 -10.206909 -0.044715544 -0.060225573 -0.04581006 -0.028110999 -10.206909 0 211300 -10.206909 -10.206909 0.017718634 0.013391063 -0.01111558 0.050880419 -10.206909 0 211400 -10.206909 -10.206909 0.01678004 0.025237372 -0.0034854316 0.028588178 -10.206909 0 211500 -10.206909 -10.206909 -0.006207717 -0.010852511 -0.001568917 -0.0062017235 -10.206909 0 211600 -10.206909 -10.206909 -0.0012858066 -0.0032876845 -0.0032496578 0.0026799225 -10.206909 0 211700 -10.206909 -10.206909 3.0874701e-05 0.0013263969 -0.0012492392 1.546644e-05 -10.206909 0 211800 -10.206909 -10.206909 -9.7131804e-05 -8.394895e-05 -0.00015578791 -5.1658552e-05 -10.206909 0 211900 -10.206909 -10.206909 8.9127102e-07 5.4171617e-07 9.2516764e-07 1.2069293e-06 -10.206909 0 211920 -10.206909 -10.206909 -3.0122935e-08 -7.8611965e-08 -2.5498013e-08 1.3741173e-08 -10.206909 0 Loop time of 20.1992 on 1 procs for 917 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 = -10.2066062752 -10.2069093665 -10.2069093665 Force two-norm initial, final = 0.072679 2.4437e-10 Force max component initial, final = 0.0710263 2.06315e-10 Final line search alpha, max atom move = 1 2.06315e-10 Iterations, force evaluations = 917 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.76 | 19.76 | 19.76 | 0.0 | 97.83 Neigh | 0.040875 | 0.040875 | 0.040875 | 0.0 | 0.20 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.56 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.284 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138969 ave 138969 max 138969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138969 Ave neighs/atom = 1198.01 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 : 211920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211920 -10.2037 -10.2037 6.6544851 -1.7373437 0.29968031 21.401119 -10.2037 0 212000 -10.203889 -10.203889 0.047550533 -0.3561871 0.026341834 0.47249687 -10.203889 0 212100 -10.203891 -10.203891 -0.1051735 -0.12805498 -0.1136306 -0.073834907 -10.203891 0 212200 -10.203892 -10.203892 0.040112956 0.025588842 -0.040245435 0.13499546 -10.203892 0 212300 -10.203892 -10.203892 0.022849629 0.043781825 -0.014595947 0.03936301 -10.203892 0 212400 -10.203892 -10.203892 0.0021446271 0.0050743942 0.0080494074 -0.0066899202 -10.203892 0 212500 -10.203892 -10.203892 0.00031382114 0.00037604612 0.00023463621 0.00033078108 -10.203892 0 212600 -10.203892 -10.203892 -9.2745327e-08 2.1715489e-06 5.8893348e-05 -6.1343133e-05 -10.203892 0 212626 -10.203892 -10.203892 2.1654782e-07 -1.5553187e-06 2.7130389e-06 -5.0807672e-07 -10.203892 0 Loop time of 14.0076 on 1 procs for 706 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2036996251 -10.203891692 -10.203891692 Force two-norm initial, final = 0.0574885 1.19946e-07 Force max component initial, final = 0.0561645 3.51588e-08 Final line search alpha, max atom move = 0.5 1.75794e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.727 | 13.727 | 13.727 | 0.0 | 97.99 Neigh | 0.016168 | 0.016168 | 0.016168 | 0.0 | 0.12 Comm | 0.070093 | 0.070093 | 0.070093 | 0.0 | 0.50 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.1935 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 1196.66 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212626 -10.201541 -10.201541 4.9069076 -1.3885515 0.21960777 15.889667 -10.201541 0 212700 -10.201646 -10.201646 -0.59430357 -1.5090818 0.26119009 -0.53501906 -10.201646 0 212800 -10.201649 -10.201649 -0.1740187 -0.045405945 -0.40665953 -0.069990621 -10.201649 0 212900 -10.201649 -10.201649 -0.10127994 -0.20775519 0.003036906 -0.099121546 -10.201649 0 213000 -10.201649 -10.201649 -0.011003936 -0.0087948012 0.0053899863 -0.029606994 -10.201649 0 213100 -10.201649 -10.201649 -0.0019921708 0.00075653699 -0.0025043033 -0.004228746 -10.201649 0 213191 -10.201649 -10.201649 -0.00034479301 0.00042911925 -0.0010536761 -0.00040982223 -10.201649 0 Loop time of 12.7129 on 1 procs for 565 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 = -10.2015413487 -10.2016492041 -10.2016492041 Force two-norm initial, final = 0.0427093 3.81682e-06 Force max component initial, final = 0.0417125 2.76658e-06 Final line search alpha, max atom move = 1 2.76658e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.439 | 12.439 | 12.439 | 0.0 | 97.85 Neigh | 0.044227 | 0.044227 | 0.044227 | 0.0 | 0.35 Comm | 0.057309 | 0.057309 | 0.057309 | 0.0 | 0.45 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.1712 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 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 : 213191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213191 -10.200101 -10.200101 3.2455437 -0.95706636 0.14132368 10.552374 -10.200101 0 213200 -10.200134 -10.200134 1.0988057 0.43673463 -1.1335543 3.9932369 -10.200134 0 213300 -10.20015 -10.20015 0.0075359477 0.011387557 -0.02957158 0.040791867 -10.20015 0 213400 -10.20015 -10.20015 -0.0236672 -0.10151007 -0.005976878 0.036485353 -10.20015 0 213500 -10.20015 -10.20015 -0.0067490059 -0.0049571418 -0.015681485 0.00039160933 -10.20015 0 213600 -10.20015 -10.20015 -0.00025380136 -0.0023724587 -0.00048974794 0.0021008026 -10.20015 0 213640 -10.20015 -10.20015 -0.0017213121 -0.0012529112 -0.0017674348 -0.0021435902 -10.20015 0 Loop time of 11.3852 on 1 procs for 449 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2001013188 -10.2001502423 -10.2001502423 Force two-norm initial, final = 0.0283798 8.06976e-06 Force max component initial, final = 0.0277074 5.62846e-06 Final line search alpha, max atom move = 1 5.62846e-06 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 97.66 Neigh | 0.016385 | 0.016385 | 0.016385 | 0.0 | 0.14 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 0.56 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.01 Other | | 0.1857 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213640 -10.199358 -10.199358 1.6738861 -0.49019121 0.069728113 5.4421213 -10.199358 0 213700 -10.199371 -10.199371 0.056112794 -0.15182884 0.16444496 0.15572226 -10.199371 0 213800 -10.199372 -10.199372 -0.068881206 0.021078724 -0.16319487 -0.064527468 -10.199372 0 213900 -10.199372 -10.199372 -0.094602289 -0.01505757 -0.13507049 -0.13367881 -10.199372 0 214000 -10.199372 -10.199372 0.0005444343 -0.0010229122 0.015588236 -0.012932021 -10.199372 0 214100 -10.199372 -10.199372 -0.01042561 -0.0092312098 -0.00053032824 -0.021515292 -10.199372 0 214200 -10.199372 -10.199372 0.0079216759 0.0070780036 0.0071279435 0.0095590807 -10.199372 0 214287 -10.199372 -10.199372 0.0012711462 0.0011726475 0.0017126427 0.0009281484 -10.199372 0 Loop time of 17.6681 on 1 procs for 647 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1993583766 -10.1993722141 -10.1993722141 Force two-norm initial, final = 0.0146485 6.00076e-06 Force max component initial, final = 0.0142915 4.49788e-06 Final line search alpha, max atom move = 1 4.49788e-06 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.223 | 17.223 | 17.223 | 0.0 | 97.48 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.12 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.57 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.3232 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 1196.72 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214287 -10.199302 -10.199302 0.14577827 -0.037092384 -0.0010946968 0.47552189 -10.199302 0 214300 -10.199303 -10.199303 3.8168533e-05 -0.032013238 0.0097547694 0.022372974 -10.199303 0 214400 -10.199303 -10.199303 0.0083864862 -0.026853027 0.01577776 0.036234726 -10.199303 0 214500 -10.199303 -10.199303 -0.0047247919 -0.01819385 -0.0069131306 0.010932605 -10.199303 0 214600 -10.199303 -10.199303 -0.0034638296 -0.0049681791 -0.0036511297 -0.00177218 -10.199303 0 214700 -10.199303 -10.199303 0.00056111064 0.00019336835 0.00090695711 0.00058300644 -10.199303 0 214800 -10.199303 -10.199303 -0.00012183167 -0.0003036282 -0.00013120309 6.9336291e-05 -10.199303 0 214900 -10.199303 -10.199303 -4.8010447e-07 1.2654923e-06 -2.3791095e-06 -3.2669626e-07 -10.199303 0 214991 -10.199303 -10.199303 -1.9686729e-08 -5.7140335e-08 -2.8522082e-08 2.660223e-08 -10.199303 0 Loop time of 14.2032 on 1 procs for 704 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1993020425 -10.1993029984 -10.1993029984 Force two-norm initial, final = 0.00146681 8.37792e-10 Force max component initial, final = 0.00124886 1.83683e-10 Final line search alpha, max atom move = 0.5 9.18414e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070328 | 0.070328 | 0.070328 | 0.0 | 0.50 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.2104 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214991 -10.199932 -10.199932 -1.3312726 0.42035436 -0.086161141 -4.3280109 -10.199932 0 215000 -10.199939 -10.199939 -1.4815227 -3.1594943 -0.5424539 -0.74261973 -10.199939 0 215100 -10.199941 -10.199941 -0.10817067 -0.27973432 -0.091398837 0.046621151 -10.199941 0 215200 -10.199941 -10.199941 -0.00019442649 0.080340454 -0.10936577 0.028442042 -10.199941 0 215300 -10.199941 -10.199941 0.050997609 0.092680594 0.021223519 0.039088714 -10.199941 0 215400 -10.199941 -10.199941 -0.037682224 -0.030815722 -0.030260877 -0.051970073 -10.199941 0 215500 -10.199941 -10.199941 0.010720705 0.00080219724 0.0044531609 0.026906757 -10.199941 0 215600 -10.199941 -10.199941 -5.3025805e-05 0.00018882055 -0.00010467576 -0.00024322221 -10.199941 0 215648 -10.199941 -10.199941 3.3435243e-05 2.0072584e-05 4.4554045e-05 3.56791e-05 -10.199941 0 Loop time of 14.424 on 1 procs for 657 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 = -10.1999318521 -10.1999412306 -10.1999412306 Force two-norm initial, final = 0.0116652 1.85877e-07 Force max component initial, final = 0.0113667 1.17006e-07 Final line search alpha, max atom move = 1 1.17006e-07 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.126 | 14.126 | 14.126 | 0.0 | 97.93 Neigh | 0.0038381 | 0.0038381 | 0.0038381 | 0.0 | 0.03 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 0.45 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.2274 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 1196.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215648 -10.201258 -10.201258 -2.7935516 0.83389297 -0.15393118 -9.0606166 -10.201258 0 215700 -10.201296 -10.201296 0.070148162 0.075829561 0.059613338 0.075001588 -10.201296 0 215800 -10.201297 -10.201297 0.06185225 0.11388564 0.1332475 -0.061576394 -10.201297 0 215900 -10.201297 -10.201297 0.013214914 0.010880875 0.036929626 -0.0081657579 -10.201297 0 216000 -10.201297 -10.201297 0.0013764597 0.0011639677 0.0038391725 -0.00087376098 -10.201297 0 216100 -10.201297 -10.201297 -0.00027014083 -0.00040032676 -8.3733406e-05 -0.00032636232 -10.201297 0 216189 -10.201297 -10.201297 -0.00016726558 -0.0002190488 -0.00010759249 -0.00017515544 -10.201297 0 Loop time of 11.0909 on 1 procs for 541 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2012580805 -10.2012968962 -10.2012968962 Force two-norm initial, final = 0.0243709 7.9279e-07 Force max component initial, final = 0.0237945 5.75171e-07 Final line search alpha, max atom move = 1 5.75171e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.01 Neigh | 0.013037 | 0.013037 | 0.013037 | 0.0 | 0.12 Comm | 0.054774 | 0.054774 | 0.054774 | 0.0 | 0.49 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.01 Other | | 0.1516 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 1196.7 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216189 -10.203301 -10.203301 -4.2209675 1.2176146 -0.20767293 -13.672844 -10.203301 0 216200 -10.203372 -10.203372 -0.28728663 -0.55250015 -0.29304258 -0.016317148 -10.203372 0 216300 -10.20339 -10.20339 -0.005055839 -0.0047028342 0.013131111 -0.023595793 -10.20339 0 216400 -10.20339 -10.20339 -0.019264289 -0.0035149237 -0.025543457 -0.028734485 -10.20339 0 216500 -10.20339 -10.20339 -0.010978318 -0.020919462 -0.015270443 0.0032549516 -10.20339 0 216600 -10.20339 -10.20339 -0.0024075019 -0.00084936771 -0.0043010771 -0.0020720608 -10.20339 0 216700 -10.20339 -10.20339 -0.0039294368 -0.0051614899 -0.0030787051 -0.0035481155 -10.20339 0 216800 -10.20339 -10.20339 -2.7987966e-05 -0.00013210826 6.6132047e-05 -1.7987685e-05 -10.20339 0 216895 -10.20339 -10.20339 -1.1662265e-09 -2.4654062e-08 -4.2233975e-08 6.3389357e-08 -10.20339 0 Loop time of 19.8846 on 1 procs for 706 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2033009392 -10.2033902101 -10.2033902101 Force two-norm initial, final = 0.0367593 1.47048e-09 Force max component initial, final = 0.0359021 3.85371e-10 Final line search alpha, max atom move = 0.5 1.92686e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 97.94 Neigh | 0.014665 | 0.014665 | 0.014665 | 0.0 | 0.07 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.54 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.01 Other | | 0.2876 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138810 ave 138810 max 138810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138810 Ave neighs/atom = 1196.64 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 : 216895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216895 -10.206091 -10.206091 -5.6694307 1.497402 -0.28208932 -18.223605 -10.206091 0 216900 -10.206196 -10.206196 -5.9806138 -3.9411895 -3.437473 -10.563179 -10.206196 0 217000 -10.206247 -10.206247 -0.17894668 0.35061705 -0.26319735 -0.62425974 -10.206247 0 217100 -10.206251 -10.206251 0.08126791 0.19118403 0.27501648 -0.22239678 -10.206251 0 217200 -10.206251 -10.206251 0.21348215 0.22583001 0.28742484 0.12719159 -10.206251 0 217300 -10.206252 -10.206252 -0.0026442988 -0.0024744726 0.022276957 -0.027735381 -10.206252 0 217400 -10.206252 -10.206252 0.00024926382 -0.001338586 0.0049001093 -0.0028137318 -10.206252 0 217469 -10.206252 -10.206252 -3.4810029e-05 -0.00013170015 0.00015202097 -0.00012475091 -10.206252 0 Loop time of 12.1162 on 1 procs for 574 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 = -10.2060907115 -10.2062518826 -10.2062518826 Force two-norm initial, final = 0.0489617 7.79119e-07 Force max component initial, final = 0.0478417 3.98996e-07 Final line search alpha, max atom move = 1 3.98996e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 97.74 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.33 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.48 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.1752 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 1196.71 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217469 -10.209664 -10.209664 -7.1420531 1.6305506 -0.34414227 -22.712568 -10.209664 0 217500 -10.209894 -10.209894 2.400688 3.3826495 2.0259996 1.793415 -10.209894 0 217600 -10.209917 -10.209917 0.14418616 0.28660285 0.13890543 0.0070502084 -10.209917 0 217700 -10.209918 -10.209918 0.10964691 0.17660457 0.07671617 0.075619992 -10.209918 0 217800 -10.209918 -10.209918 0.051323678 0.085195668 0.042100363 0.026675003 -10.209918 0 217900 -10.209919 -10.209919 -0.0022787939 0.015615799 -0.01303122 -0.0094209608 -10.209919 0 218000 -10.209919 -10.209919 0.011625541 0.01123644 0.01196315 0.011677033 -10.209919 0 218100 -10.209919 -10.209919 -0.00026035876 -0.0032707089 0.0015063163 0.00098331631 -10.209919 0 218175 -10.209919 -10.209919 -6.8638706e-07 -7.4796197e-07 -6.4983423e-07 -6.6136499e-07 -10.209919 0 Loop time of 16.1858 on 1 procs for 706 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2096637328 -10.2099186244 -10.2099186244 Force two-norm initial, final = 0.0609699 7.3129e-08 Force max component initial, final = 0.0596099 1.69674e-08 Final line search alpha, max atom move = 0.5 8.4837e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 97.81 Neigh | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.23 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.70 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.01 Other | | 0.2017 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 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 : 218175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218175 -10.214057 -10.214057 -8.572939 1.6889631 -0.35317648 -27.054604 -10.214057 0 218200 -10.214387 -10.214387 -1.5682028 -1.1154056 -7.3253187 3.7361159 -10.214387 0 218300 -10.214427 -10.214427 0.05984388 0.035690445 -0.0011932436 0.14503444 -10.214427 0 218400 -10.214427 -10.214427 -0.043666874 -0.024986925 -0.01825237 -0.087761326 -10.214427 0 218500 -10.214427 -10.214427 0.0050577394 0.0026347732 0.0036212289 0.0089172161 -10.214427 0 218552 -10.214427 -10.214427 0.00027436223 0.00015820951 0.00052056956 0.00014430763 -10.214427 0 Loop time of 8.24855 on 1 procs for 377 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 = -10.2140574137 -10.2144270252 -10.2144270252 Force two-norm initial, final = 0.0725778 1.52126e-06 Force max component initial, final = 0.0709813 1.36528e-06 Final line search alpha, max atom move = 1 1.36528e-06 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9959 | 7.9959 | 7.9959 | 0.0 | 96.94 Neigh | 0.066074 | 0.066074 | 0.066074 | 0.0 | 0.80 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.01 Other | | 0.14 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 1197.92 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 : 218552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218552 -10.219301 -10.219301 -10.006975 1.5356001 -0.34250637 -31.21402 -10.219301 0 218600 -10.219784 -10.219784 -0.22164883 1.8329176 -2.5586293 0.060765231 -10.219784 0 218700 -10.219802 -10.219802 -0.0019271424 -0.05353619 0.48490053 -0.43714577 -10.219802 0 218800 -10.219803 -10.219803 0.037373551 0.18999702 0.08205034 -0.15992671 -10.219803 0 218900 -10.219804 -10.219804 0.069081857 0.111675 0.13391299 -0.03834242 -10.219804 0 219000 -10.219804 -10.219804 -0.0024184754 0.013675074 0.0073480934 -0.028278594 -10.219804 0 219100 -10.219804 -10.219804 0.0011378972 0.0015756021 0.00092291894 0.0009151705 -10.219804 0 219200 -10.219804 -10.219804 -1.0162546e-05 -2.9522046e-05 -2.5307169e-05 2.4341578e-05 -10.219804 0 219265 -10.219804 -10.219804 -1.6121611e-07 -6.7896712e-07 -1.0037388e-07 2.9569267e-07 -10.219804 0 Loop time of 17.6743 on 1 procs for 713 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2193012846 -10.2198038352 -10.2198038352 Force two-norm initial, final = 0.0836708 1.54254e-08 Force max component initial, final = 0.0818603 3.087e-09 Final line search alpha, max atom move = 0.5 1.5435e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 97.69 Neigh | 0.051724 | 0.051724 | 0.051724 | 0.0 | 0.29 Comm | 0.09588 | 0.09588 | 0.09588 | 0.0 | 0.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.2595 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 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 : 219265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219265 -10.225399 -10.225399 -11.34061 1.218187 -0.27119561 -34.968822 -10.225399 0 219300 -10.226008 -10.226008 0.87112119 0.67336381 0.76693826 1.1730615 -10.226008 0 219400 -10.226042 -10.226042 0.097840467 -0.12991378 0.33742137 0.086013805 -10.226042 0 219500 -10.226043 -10.226043 0.0087017155 0.053218276 -0.05167126 0.024558131 -10.226043 0 219600 -10.226044 -10.226044 -0.08898907 -0.10404095 -0.18029435 0.017368094 -10.226044 0 219700 -10.226044 -10.226044 -0.0014006719 -0.0082350351 -3.9280121e-05 0.0040722995 -10.226044 0 219800 -10.226044 -10.226044 0.00020471297 0.00018224572 0.0001688228 0.0002630704 -10.226044 0 219900 -10.226044 -10.226044 -5.3337186e-07 7.4118902e-06 9.5123677e-07 -9.9632425e-06 -10.226044 0 219961 -10.226044 -10.226044 1.5423002e-06 2.1932385e-06 1.9199811e-06 5.1368095e-07 -10.226044 0 Loop time of 17.0169 on 1 procs for 696 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2253985838 -10.2260441877 -10.2260441877 Force two-norm initial, final = 0.0936788 7.76976e-09 Force max component initial, final = 0.0916639 5.74564e-09 Final line search alpha, max atom move = 1 5.74564e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.572 | 16.572 | 16.572 | 0.0 | 97.39 Neigh | 0.059187 | 0.059187 | 0.059187 | 0.0 | 0.35 Comm | 0.080427 | 0.080427 | 0.080427 | 0.0 | 0.47 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.01 Other | | 0.3035 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138912 ave 138912 max 138912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138912 Ave neighs/atom = 1197.52 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 : 219961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219961 -10.232295 -10.232295 -12.509201 0.57340046 -0.088300818 -38.012704 -10.232295 0 220000 -10.233045 -10.233045 -2.2754827 -3.2070239 -1.3583711 -2.2610531 -10.233045 0 220100 -10.233076 -10.233076 -0.23749065 -0.32066644 -0.14069565 -0.25110987 -10.233076 0 220200 -10.233076 -10.233076 -0.10169322 -0.082685862 -0.090717991 -0.13167582 -10.233076 0 220300 -10.233077 -10.233077 -0.08596748 -0.068613385 -0.048349427 -0.14093963 -10.233077 0 220400 -10.233077 -10.233077 0.004022447 0.00082258431 0.0062474401 0.0049973165 -10.233077 0 220500 -10.233077 -10.233077 -0.0015172081 -0.0064994733 0.0031237261 -0.001175877 -10.233077 0 220600 -10.233077 -10.233077 -0.0015191131 -0.0046401147 -0.0043462477 0.0044290229 -10.233077 0 220700 -10.233077 -10.233077 9.7339542e-05 0.00061791174 -0.0011923774 0.00086648431 -10.233077 0 220800 -10.233077 -10.233077 -6.3315816e-05 -3.6708835e-05 -4.3895754e-05 -0.00010934286 -10.233077 0 220900 -10.233077 -10.233077 5.0780661e-05 5.2627357e-05 6.7043816e-05 3.2670811e-05 -10.233077 0 221000 -10.233077 -10.233077 -4.881418e-07 2.2327614e-07 -1.9052891e-06 2.1758759e-07 -10.233077 0 221017 -10.233077 -10.233077 2.8389843e-09 -1.8244586e-08 5.4091999e-08 -2.733046e-08 -10.233077 0 Loop time of 27.3546 on 1 procs for 1056 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2322952637 -10.233076799 -10.233076799 Force two-norm initial, final = 0.101788 2.03325e-10 Force max component initial, final = 0.0995901 1.41645e-10 Final line search alpha, max atom move = 0.5 7.08225e-11 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.777 | 26.777 | 26.777 | 0.0 | 97.89 Neigh | 0.088682 | 0.088682 | 0.088682 | 0.0 | 0.32 Comm | 0.16415 | 0.16415 | 0.16415 | 0.0 | 0.60 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.3231 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 1197.4 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 : 221017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221017 -10.239829 -10.239829 -13.340552 -0.42087761 0.2940829 -39.894862 -10.239829 0 221100 -10.240696 -10.240696 -1.2679356 -1.0887309 -1.0230401 -1.6920357 -10.240696 0 221200 -10.240705 -10.240705 -0.014775668 0.048795131 -0.15895349 0.065831355 -10.240705 0 221300 -10.240707 -10.240707 0.3125612 0.17124489 0.38147572 0.384963 -10.240707 0 221400 -10.240709 -10.240709 0.0033729108 0.1183453 0.044832437 -0.15305901 -10.240709 0 221500 -10.240709 -10.240709 0.0034840383 0.031424634 -0.020652302 -0.0003202171 -10.240709 0 221600 -10.240709 -10.240709 0.00042249513 -0.0027584469 0.0060599268 -0.0020339944 -10.240709 0 221700 -10.240709 -10.240709 -0.0002540776 0.00063847113 -0.0018390047 0.00043830075 -10.240709 0 221800 -10.240709 -10.240709 0.00014060458 0.0001843063 0.00032070579 -8.3198351e-05 -10.240709 0 221836 -10.240709 -10.240709 -4.0751673e-05 -3.8892242e-05 -4.2206959e-05 -4.1155819e-05 -10.240709 0 Loop time of 19.1671 on 1 procs for 819 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 = -10.2398288834 -10.2407089748 -10.2407089748 Force two-norm initial, final = 0.106831 2.02967e-07 Force max component initial, final = 0.104462 1.10457e-07 Final line search alpha, max atom move = 1 1.10457e-07 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 97.68 Neigh | 0.097092 | 0.097092 | 0.097092 | 0.0 | 0.51 Comm | 0.090233 | 0.090233 | 0.090233 | 0.0 | 0.47 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.01 Other | | 0.2561 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139055 ave 139055 max 139055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139055 Ave neighs/atom = 1198.75 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 : 221836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221836 -10.247655 -10.247655 -13.551776 -1.7763656 0.93134202 -39.810306 -10.247655 0 221900 -10.248525 -10.248525 -1.889853 -3.5052147 -0.83473976 -1.3296045 -10.248525 0 222000 -10.248544 -10.248544 0.25464289 0.13885341 0.1827644 0.44231086 -10.248544 0 222100 -10.248546 -10.248546 -0.092452667 -0.14251248 -0.20238416 0.067538633 -10.248546 0 222200 -10.248548 -10.248548 0.024816937 0.029168513 -0.09794456 0.14322686 -10.248548 0 222300 -10.248548 -10.248548 0.00025863778 0.0027947154 -0.050638833 0.048620031 -10.248548 0 222400 -10.248548 -10.248548 -0.043754116 -0.053066178 -0.065226816 -0.012969354 -10.248548 0 222500 -10.248548 -10.248548 -0.0029338786 0.019905565 0.005273405 -0.033980606 -10.248548 0 222600 -10.248548 -10.248548 0.00054895492 0.0030516035 0.0011489363 -0.002553675 -10.248548 0 222700 -10.248548 -10.248548 0.00013712261 0.00013429944 0.00023321946 4.384894e-05 -10.248548 0 222800 -10.248548 -10.248548 1.4215674e-06 1.497861e-06 7.6937725e-07 1.997464e-06 -10.248548 0 222900 -10.248548 -10.248548 3.7944138e-09 1.8406022e-08 -7.5647971e-08 6.862519e-08 -10.248548 0 223000 -10.248548 -10.248548 5.2470352e-09 1.4327116e-08 4.4206955e-09 -3.0067064e-09 -10.248548 0 223022 -10.248548 -10.248548 7.1764422e-10 -4.4618234e-11 1.1975334e-09 1.0000176e-09 -10.248548 0 Loop time of 25.0777 on 1 procs for 1186 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 = -10.2476550415 -10.2485481976 -10.2485481976 Force two-norm initial, final = 0.106739 5.22948e-12 Force max component initial, final = 0.104179 3.13212e-12 Final line search alpha, max atom move = 1 3.13212e-12 Iterations, force evaluations = 1186 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.458 | 24.458 | 24.458 | 0.0 | 97.53 Neigh | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.55 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.50 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 0.3545 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 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 : 223022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223022 -10.255164 -10.255164 -12.770656 -3.5021675 1.9622539 -36.772055 -10.255164 0 223100 -10.25592 -10.25592 -0.62941291 -1.6592967 -0.96447317 0.73553117 -10.25592 0 223200 -10.255933 -10.255933 -0.22632046 0.47277311 -0.10147704 -1.0502574 -10.255933 0 223300 -10.255935 -10.255935 0.00045505699 -0.22679726 0.037239687 0.19092274 -10.255935 0 223400 -10.255936 -10.255936 0.060021916 0.16666444 -0.02612857 0.039529874 -10.255936 0 223500 -10.255936 -10.255936 0.091162999 0.21095696 -0.010982135 0.07351417 -10.255936 0 223600 -10.255936 -10.255936 -0.0022033334 -0.0084273811 0.0032779075 -0.0014605265 -10.255936 0 223700 -10.255936 -10.255936 -0.0019179639 -0.0028361461 -0.0028013431 -0.00011640233 -10.255936 0 223738 -10.255936 -10.255936 -0.0009190273 -0.00027237493 -0.00075534436 -0.0017293626 -10.255936 0 Loop time of 15.671 on 1 procs for 716 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 = -10.2551642577 -10.2559361816 -10.2559361816 Force two-norm initial, final = 0.0990519 5.05387e-06 Force max component initial, final = 0.0961731 4.52339e-06 Final line search alpha, max atom move = 1 4.52339e-06 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 97.50 Neigh | 0.063373 | 0.063373 | 0.063373 | 0.0 | 0.40 Comm | 0.079168 | 0.079168 | 0.079168 | 0.0 | 0.51 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.01 Other | | 0.248 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139309 ave 139309 max 139309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139309 Ave neighs/atom = 1200.94 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 : 223738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223738 -10.261464 -10.261464 -10.585807 -5.3434389 3.4429212 -29.856903 -10.261464 0 223800 -10.261958 -10.261958 -0.55115818 1.954743 -2.7350489 -0.87316866 -10.261958 0 223900 -10.261974 -10.261974 0.10823778 0.1396113 0.14278395 0.04231809 -10.261974 0 224000 -10.261975 -10.261975 0.02436432 -0.124149 0.061306095 0.13593587 -10.261975 0 224100 -10.261975 -10.261975 -0.15006358 -0.13493874 -0.1103494 -0.2049026 -10.261975 0 224200 -10.261975 -10.261975 -0.014538484 0.029230068 0.016708967 -0.089554486 -10.261975 0 224300 -10.261975 -10.261975 0.034759777 0.058898363 0.06219146 -0.016810493 -10.261975 0 224400 -10.261975 -10.261975 0.037927652 0.042557606 0.024023093 0.047202257 -10.261975 0 224500 -10.261975 -10.261975 0.001589112 -0.0032112457 0.014498692 -0.0065201101 -10.261975 0 224600 -10.261975 -10.261975 1.9302256e-06 8.8409297e-06 -1.7704514e-05 1.4654261e-05 -10.261975 0 224700 -10.261975 -10.261975 2.0711357e-07 -2.7957989e-06 2.9715483e-06 4.455913e-07 -10.261975 0 224799 -10.261975 -10.261975 3.0066524e-10 2.2728861e-08 -1.6435483e-08 -5.3913819e-09 -10.261975 0 Loop time of 22.5921 on 1 procs for 1061 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2614643873 -10.2619750826 -10.2619750826 Force two-norm initial, final = 0.0817044 8.44266e-11 Force max component initial, final = 0.0780471 5.9389e-11 Final line search alpha, max atom move = 0.5 2.96945e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.129 | 22.129 | 22.129 | 0.0 | 97.95 Neigh | 0.043409 | 0.043409 | 0.043409 | 0.0 | 0.19 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.49 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 0.3076 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139489 ave 139489 max 139489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139489 Ave neighs/atom = 1202.49 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 : 224799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224799 -10.265565 -10.265565 -6.8313768 -6.9718425 5.2971532 -18.819441 -10.265565 0 224800 -10.265574 -10.265574 3.2065953 2.2218514 6.6740813 0.72385334 -10.265574 0 224900 -10.26577 -10.26577 0.038991712 0.15326281 -0.19071139 0.15442372 -10.26577 0 225000 -10.265771 -10.265771 0.070183691 -0.27985143 0.18105435 0.30934815 -10.265771 0 225100 -10.265772 -10.265772 0.041604597 0.10735581 0.030371184 -0.012913199 -10.265772 0 225200 -10.265772 -10.265772 0.036628671 0.055405451 0.016093246 0.038387315 -10.265772 0 225300 -10.265772 -10.265772 0.0048099443 -0.0025017822 0.0067491635 0.010182452 -10.265772 0 225400 -10.265772 -10.265772 0.00081616667 -0.00031477426 0.0036583625 -0.00089508827 -10.265772 0 225500 -10.265772 -10.265772 0.0014658109 0.004818615 -0.0038810551 0.0034598728 -10.265772 0 225600 -10.265772 -10.265772 0.00018652774 0.00017994634 0.00052672793 -0.00014709105 -10.265772 0 225700 -10.265772 -10.265772 -0.0017957759 -0.0015821887 -0.0018530543 -0.0019520847 -10.265772 0 225800 -10.265772 -10.265772 1.4405369e-06 1.509911e-06 -6.3454532e-07 3.4462451e-06 -10.265772 0 225900 -10.265772 -10.265772 8.4063357e-07 6.1340033e-07 5.4840042e-07 1.3601e-06 -10.265772 0 226000 -10.265772 -10.265772 -1.2307316e-07 -7.7059144e-08 -5.8756356e-08 -2.3340397e-07 -10.265772 0 226100 -10.265772 -10.265772 2.1899942e-07 9.9805493e-08 4.2395791e-08 5.1479697e-07 -10.265772 0 226179 -10.265772 -10.265772 -1.2978587e-08 -3.9683189e-08 -4.2308088e-08 4.3055517e-08 -10.265772 0 Loop time of 31.2166 on 1 procs for 1380 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 = -10.2655647233 -10.2657718507 -10.2657718507 Force two-norm initial, final = 0.0554185 1.96712e-10 Force max component initial, final = 0.049175 1.12511e-10 Final line search alpha, max atom move = 1 1.12511e-10 Iterations, force evaluations = 1380 2757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.572 | 30.572 | 30.572 | 0.0 | 97.94 Neigh | 0.039766 | 0.039766 | 0.039766 | 0.0 | 0.13 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 0.51 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.01 Other | | 0.4431 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139493 ave 139493 max 139493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139493 Ave neighs/atom = 1202.53 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 : 226179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226179 -10.266839 -10.266839 -2.1102903 -8.0814466 7.1273762 -5.3768004 -10.266839 0 226200 -10.266864 -10.266864 0.10872434 0.12103652 0.15144498 0.053691526 -10.266864 0 226300 -10.266867 -10.266867 -0.10156916 -0.14408382 -0.090799854 -0.069823804 -10.266867 0 226400 -10.266867 -10.266867 -0.00027224022 0.00035308464 -0.0019824624 0.00081265712 -10.266867 0 226500 -10.266867 -10.266867 -1.5602517e-05 -1.4562143e-05 -4.6555798e-05 1.4310388e-05 -10.266867 0 226534 -10.266867 -10.266867 2.6170356e-09 -1.0452883e-08 -1.3286748e-07 1.5117147e-07 -10.266867 0 Loop time of 7.40656 on 1 procs for 355 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2668394127 -10.2668668634 -10.2668668634 Force two-norm initial, final = 0.0317082 2.22823e-08 Force max component initial, final = 0.0211116 5.71281e-09 Final line search alpha, max atom move = 0.5 2.8564e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2446 | 7.2446 | 7.2446 | 0.0 | 97.81 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 0.18 Comm | 0.051582 | 0.051582 | 0.051582 | 0.0 | 0.70 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Other | | 0.09671 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139513 ave 139513 max 139513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139513 Ave neighs/atom = 1202.7 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 : 226534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226534 -10.26546 -10.26546 2.5488933 -8.3608298 8.45642 7.5510898 -10.26546 0 226600 -10.265499 -10.265499 -0.014219483 0.065252969 -0.327697 0.21978559 -10.265499 0 226700 -10.2655 -10.2655 -0.017436067 -0.039445103 -0.024156886 0.011293789 -10.2655 0 226800 -10.2655 -10.2655 0.013928073 0.020329739 0.01464402 0.006810458 -10.2655 0 226900 -10.2655 -10.2655 0.00016484229 -0.002081807 -0.00044643207 0.003022766 -10.2655 0 227000 -10.2655 -10.2655 0.00048325251 0.0013811867 -9.6075839e-05 0.00016464662 -10.2655 0 227100 -10.2655 -10.2655 -0.00020018673 -0.00033379441 -9.826503e-05 -0.00016850076 -10.2655 0 227200 -10.2655 -10.2655 0.00010804564 0.00019365304 -2.6753671e-05 0.00015723753 -10.2655 0 227240 -10.2655 -10.2655 -6.4480493e-08 2.0094536e-08 -2.3552353e-07 2.1987513e-08 -10.2655 0 Loop time of 15.6964 on 1 procs for 706 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2654604076 -10.2654996265 -10.2654996265 Force two-norm initial, final = 0.0371265 8.12227e-08 Force max component initial, final = 0.0220896 1.93237e-08 Final line search alpha, max atom move = 0.5 9.66186e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.389 | 15.389 | 15.389 | 0.0 | 98.04 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 0.06 Comm | 0.071052 | 0.071052 | 0.071052 | 0.0 | 0.45 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.01 Other | | 0.2246 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139491 ave 139491 max 139491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139491 Ave neighs/atom = 1202.51 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227240 -10.261952 -10.261952 6.7044536 1.3365554 0.32778635 18.449019 -10.261952 0 227300 -10.262118 -10.262118 0.25439963 0.15970782 0.33494962 0.26854146 -10.262118 0 227400 -10.262121 -10.262121 0.066415789 0.011315386 0.11044844 0.077483538 -10.262121 0 227500 -10.262121 -10.262121 0.00082434017 0.0015408846 0.00060784812 0.00032428779 -10.262121 0 227598 -10.262121 -10.262121 3.296817e-07 -1.6001543e-05 1.6470791e-05 5.1979757e-07 -10.262121 0 Loop time of 7.43473 on 1 procs for 358 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2619523121 -10.262120965 -10.262120965 Force two-norm initial, final = 0.0495789 1.77507e-07 Force max component initial, final = 0.0481958 4.3039e-08 Final line search alpha, max atom move = 0.5 2.15195e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2866 | 7.2866 | 7.2866 | 0.0 | 98.01 Neigh | 0.0088933 | 0.0088933 | 0.0088933 | 0.0 | 0.12 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 0.50 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.01 Other | | 0.1018 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139451 ave 139451 max 139451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139451 Ave neighs/atom = 1202.16 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227598 -10.258322 -10.258322 7.0982609 -7.0844408 8.0209972 20.358226 -10.258322 0 227600 -10.258337 -10.258337 -0.18237569 1.5982248 0.62316699 -2.7685189 -10.258337 0 227700 -10.258526 -10.258526 0.2947117 0.21305585 0.34003347 0.33104579 -10.258526 0 227800 -10.258526 -10.258526 -0.00093156494 -0.069995186 0.019516438 0.047684053 -10.258526 0 227900 -10.258526 -10.258526 -0.047129517 -0.042158924 -0.045482513 -0.053747112 -10.258526 0 228000 -10.258526 -10.258526 0.030522391 -0.0025772462 -0.028101518 0.12224594 -10.258526 0 228100 -10.258526 -10.258526 0.00054435657 -0.0016858817 0.0012734893 0.0020454622 -10.258526 0 228200 -10.258526 -10.258526 0.00017346055 1.3414295e-05 0.00050156681 5.4005529e-06 -10.258526 0 228300 -10.258526 -10.258526 2.4488915e-06 2.0760593e-06 4.0393639e-06 1.2312513e-06 -10.258526 0 228400 -10.258526 -10.258526 -1.9894944e-07 -3.1953943e-07 4.2544539e-07 -7.0275429e-07 -10.258526 0 228475 -10.258526 -10.258526 8.4553893e-10 1.6083666e-09 1.1582442e-09 -2.2999405e-10 -10.258526 0 Loop time of 20.9462 on 1 procs for 877 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 = -10.258322286 -10.258526292 -10.258526292 Force two-norm initial, final = 0.061306 1.41952e-11 Force max component initial, final = 0.0531949 4.20441e-12 Final line search alpha, max atom move = 1 4.20441e-12 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.526 | 20.526 | 20.526 | 0.0 | 97.99 Neigh | 0.027765 | 0.027765 | 0.027765 | 0.0 | 0.13 Comm | 0.092046 | 0.092046 | 0.092046 | 0.0 | 0.44 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.016996 | 0.016996 | 0.016996 | 0.0 | 0.08 Other | | 0.2829 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139555 ave 139555 max 139555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139555 Ave neighs/atom = 1203.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228475 -10.254063 -10.254063 8.4253625 -6.3391536 7.5663431 24.048898 -10.254063 0 228500 -10.254312 -10.254312 -0.7778469 0.65593547 -0.58852095 -2.4009552 -10.254312 0 228600 -10.254337 -10.254337 -0.038506451 -0.0088575544 0.063288301 -0.1699501 -10.254337 0 228700 -10.254338 -10.254338 -0.0601586 -0.074604849 -0.081879786 -0.023991165 -10.254338 0 228800 -10.254338 -10.254338 0.019040361 -0.0056400389 -0.028738007 0.091499128 -10.254338 0 228900 -10.254338 -10.254338 0.008854855 -0.0009048882 -0.012449876 0.039919329 -10.254338 0 229000 -10.254338 -10.254338 -0.0020611188 0.016172415 -0.004561803 -0.017793969 -10.254338 0 229100 -10.254338 -10.254338 -0.00031485515 -0.0019490352 -0.0016527222 0.002657192 -10.254338 0 229200 -10.254338 -10.254338 -0.00049845744 -0.00068556404 -0.00062224872 -0.00018755956 -10.254338 0 229280 -10.254338 -10.254338 0.00019987035 0.00068327406 0.00059065117 -0.00067431418 -10.254338 0 Loop time of 17.1631 on 1 procs for 805 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 = -10.254063495 -10.2543376966 -10.2543376966 Force two-norm initial, final = 0.0694069 3.13948e-06 Force max component initial, final = 0.0628532 1.78658e-06 Final line search alpha, max atom move = 1 1.78658e-06 Iterations, force evaluations = 805 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.785 | 16.785 | 16.785 | 0.0 | 97.80 Neigh | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.22 Comm | 0.086416 | 0.086416 | 0.086416 | 0.0 | 0.50 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.01 Other | | 0.2519 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139541 ave 139541 max 139541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139541 Ave neighs/atom = 1202.94 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229280 -10.249921 -10.249921 8.4441606 -5.3968188 6.6575019 24.071799 -10.249921 0 229300 -10.250162 -10.250162 -0.91131871 0.49044584 -1.6550559 -1.5693461 -10.250162 0 229400 -10.25019 -10.25019 0.13468652 0.090503743 -0.11311906 0.42667489 -10.25019 0 229500 -10.250191 -10.250191 -0.17771243 -0.098929162 -0.23291824 -0.20128988 -10.250191 0 229600 -10.250191 -10.250191 -0.014207349 -0.055733481 -0.0029743654 0.0160858 -10.250191 0 229700 -10.250191 -10.250191 0.00032225003 -0.0021252482 0.001383195 0.0017088033 -10.250191 0 229800 -10.250191 -10.250191 -0.00028117389 -0.0015968112 0.00053074702 0.00022254249 -10.250191 0 229900 -10.250191 -10.250191 -4.8655392e-05 -0.00012497205 1.5694746e-05 -3.6688868e-05 -10.250191 0 229920 -10.250191 -10.250191 4.4702107e-05 2.6165225e-05 6.7870013e-05 4.0071083e-05 -10.250191 0 Loop time of 15.3909 on 1 procs for 640 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 = -10.2499209754 -10.250190953 -10.250190953 Force two-norm initial, final = 0.0682683 2.21418e-07 Force max component initial, final = 0.0629308 1.77471e-07 Final line search alpha, max atom move = 1 1.77471e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.03 | 15.03 | 15.03 | 0.0 | 97.65 Neigh | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.14 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.74 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.2238 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139378 Ave neighs/atom = 1201.53 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 : 229920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229920 -10.246273 -10.246273 7.584771 -4.3844552 5.4921254 21.646643 -10.246273 0 230000 -10.246489 -10.246489 0.20685589 0.049215655 0.29858448 0.27276754 -10.246489 0 230100 -10.246489 -10.246489 0.00099632806 0.0042525996 -0.00049496799 -0.00076864744 -10.246489 0 230200 -10.246489 -10.246489 0.001027329 0.0033637315 0.0046408046 -0.0049225492 -10.246489 0 230300 -10.246489 -10.246489 -2.9280878e-06 0.0016338771 -0.0031327706 0.0014901092 -10.246489 0 230400 -10.246489 -10.246489 -2.4470622e-05 -3.313143e-05 1.3628167e-05 -5.3908603e-05 -10.246489 0 230415 -10.246489 -10.246489 1.6905157e-05 3.6406703e-05 7.4851094e-06 6.8236583e-06 -10.246489 0 Loop time of 10.0171 on 1 procs for 495 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 = -10.2462727188 -10.246489393 -10.246489393 Force two-norm initial, final = 0.0608256 1.16737e-07 Force max component initial, final = 0.0566072 9.52391e-08 Final line search alpha, max atom move = 1 9.52391e-08 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7861 | 9.7861 | 9.7861 | 0.0 | 97.69 Neigh | 0.018541 | 0.018541 | 0.018541 | 0.0 | 0.19 Comm | 0.048779 | 0.048779 | 0.048779 | 0.0 | 0.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.1629 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139350 ave 139350 max 139350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139350 Ave neighs/atom = 1201.29 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 : 230415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230415 -10.243315 -10.243315 6.2046227 -3.3930571 4.2645004 17.742425 -10.243315 0 230500 -10.243459 -10.243459 0.80277148 0.6496164 0.64583925 1.1128588 -10.243459 0 230600 -10.243461 -10.243461 -0.062545842 -0.097090969 -0.087300554 -0.0032460029 -10.243461 0 230700 -10.243461 -10.243461 0.00051003311 0.045893993 -0.033998638 -0.010365255 -10.243461 0 230800 -10.243461 -10.243461 0.037197242 0.025633332 0.027353835 0.058604558 -10.243461 0 230900 -10.243461 -10.243461 -0.028420421 -0.012616351 -0.014637163 -0.05800775 -10.243461 0 231000 -10.243461 -10.243461 0.0055333116 0.0016303303 0.0017060619 0.013263543 -10.243461 0 231100 -10.243461 -10.243461 -0.0023277748 -4.5130057e-05 -0.00074252796 -0.0061956663 -10.243461 0 231200 -10.243461 -10.243461 0.00021131654 0.0015274218 -0.0016035719 0.00071009971 -10.243461 0 231300 -10.243461 -10.243461 0.0010994034 -0.0012989997 0.0026271991 0.0019700108 -10.243461 0 231400 -10.243461 -10.243461 0.00076004275 0.0012563959 0.00030617003 0.00071756227 -10.243461 0 231500 -10.243461 -10.243461 -4.0899249e-05 -2.2943558e-05 -4.6200965e-05 -5.3553223e-05 -10.243461 0 231600 -10.243461 -10.243461 -1.1902752e-05 -1.0102921e-05 -1.2692787e-05 -1.2912548e-05 -10.243461 0 231700 -10.243461 -10.243461 -5.848774e-07 -9.7187287e-07 -1.7246677e-07 -6.1029255e-07 -10.243461 0 231800 -10.243461 -10.243461 -1.5730892e-08 -5.028524e-08 2.4425732e-08 -2.1333169e-08 -10.243461 0 231841 -10.243461 -10.243461 1.7380551e-09 4.7383132e-09 -1.5004891e-09 1.9763412e-09 -10.243461 0 Loop time of 31.1918 on 1 procs for 1426 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2433146586 -10.2434609456 -10.2434609456 Force two-norm initial, final = 0.0496165 1.55232e-11 Force max component initial, final = 0.0464098 1.23977e-11 Final line search alpha, max atom move = 0.5 6.19887e-12 Iterations, force evaluations = 1426 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.61 | 30.61 | 30.61 | 0.0 | 98.13 Neigh | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.07 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.47 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.01 Other | | 0.4099 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139325 ave 139325 max 139325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139325 Ave neighs/atom = 1201.08 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 : 231841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231841 -10.241143 -10.241143 4.5602032 -2.42362 3.0083318 13.095898 -10.241143 0 231900 -10.241222 -10.241222 -1.0229853 -1.2982381 -0.27248144 -1.4982363 -10.241222 0 232000 -10.241224 -10.241224 -0.0087576449 0.060548773 -0.075161725 -0.011659983 -10.241224 0 232100 -10.241224 -10.241224 -0.0019306831 -0.0022017645 -0.0042829952 0.00069271046 -10.241224 0 232200 -10.241224 -10.241224 -0.0014617447 -0.0012293877 -0.0022558144 -0.00090003208 -10.241224 0 232300 -10.241224 -10.241224 0.00029241904 0.00033200773 0.00066984668 -0.00012459728 -10.241224 0 232400 -10.241224 -10.241224 -5.9253934e-07 -1.894194e-06 -3.1260328e-06 3.2426087e-06 -10.241224 0 232500 -10.241224 -10.241224 -9.3209571e-08 1.6621739e-07 1.6199834e-07 -6.0784445e-07 -10.241224 0 232600 -10.241224 -10.241224 1.5282863e-09 1.6221381e-10 3.0953428e-09 1.3273023e-09 -10.241224 0 232635 -10.241224 -10.241224 -1.6786894e-09 -5.1895028e-09 1.9236639e-09 -1.7702294e-09 -10.241224 0 Loop time of 18.5125 on 1 procs for 794 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 = -10.2411431632 -10.2412237625 -10.2412237625 Force two-norm initial, final = 0.036507 1.54205e-11 Force max component initial, final = 0.0342633 1.35803e-11 Final line search alpha, max atom move = 1 1.35803e-11 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 98.00 Neigh | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.12 Comm | 0.08464 | 0.08464 | 0.08464 | 0.0 | 0.46 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.01 Other | | 0.2616 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139323 ave 139323 max 139323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139323 Ave neighs/atom = 1201.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232635 -10.239802 -10.239802 2.8256465 -1.4588407 1.8414398 8.0943405 -10.239802 0 232700 -10.239834 -10.239834 0.43312024 -0.063549483 0.49391317 0.86899704 -10.239834 0 232800 -10.239834 -10.239834 0.056494486 0.014212373 0.21093318 -0.055662092 -10.239834 0 232900 -10.239834 -10.239834 0.032457893 0.063512902 0.013678201 0.020182576 -10.239834 0 233000 -10.239834 -10.239834 0.0018709091 0.0079429524 0.0059091165 -0.0082393415 -10.239834 0 233100 -10.239834 -10.239834 0.00027088226 -0.0033769524 -0.0016390883 0.0058286874 -10.239834 0 233200 -10.239834 -10.239834 -0.0021432456 -0.00087123028 -0.00021979194 -0.0053387146 -10.239834 0 233300 -10.239834 -10.239834 0.0023969115 0.0021766012 0.0023578065 0.0026563268 -10.239834 0 233359 -10.239834 -10.239834 -3.7381615e-06 -7.9282078e-05 2.1789041e-05 4.6278553e-05 -10.239834 0 Loop time of 15.864 on 1 procs for 724 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2398024123 -10.2398341349 -10.2398341349 Force two-norm initial, final = 0.022546 8.06988e-07 Force max component initial, final = 0.0211811 2.0749e-07 Final line search alpha, max atom move = 0.5 1.03745e-07 Iterations, force evaluations = 724 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 98.14 Neigh | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.09 Comm | 0.073784 | 0.073784 | 0.073784 | 0.0 | 0.47 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.205 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139330 ave 139330 max 139330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139330 Ave neighs/atom = 1201.12 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 : 233359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233359 -10.23931 -10.23931 1.0607477 -0.51486919 0.67964683 3.0174655 -10.23931 0 233400 -10.239315 -10.239315 -0.071646374 -0.22887702 0.059337899 -0.045400004 -10.239315 0 233500 -10.239316 -10.239316 -0.0075253656 -0.0035786017 -0.011363712 -0.0076337832 -10.239316 0 233600 -10.239316 -10.239316 -0.010150798 0.0044746637 -0.02786165 -0.0070654069 -10.239316 0 233700 -10.239316 -10.239316 -0.00051891377 -0.00034789387 -0.00065744524 -0.00055140221 -10.239316 0 233772 -10.239316 -10.239316 -0.00086127222 -0.00060823687 -0.0011943972 -0.00078118265 -10.239316 0 Loop time of 7.97678 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2393103457 -10.2393156135 -10.2393156135 Force two-norm initial, final = 0.00842103 4.16369e-06 Force max component initial, final = 0.00789688 3.12592e-06 Final line search alpha, max atom move = 1 3.12592e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8087 | 7.8087 | 7.8087 | 0.0 | 97.89 Neigh | 0.0085843 | 0.0085843 | 0.0085843 | 0.0 | 0.11 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.01 Other | | 0.1166 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233772 -10.239671 -10.239671 -0.69316907 0.3660314 -0.43206684 -2.0134718 -10.239671 0 233800 -10.239674 -10.239674 -0.01488942 -0.1198693 0.30268703 -0.22748599 -10.239674 0 233900 -10.239674 -10.239674 0.025839207 -0.072497648 0.072616928 0.077398341 -10.239674 0 234000 -10.239674 -10.239674 0.0030137586 -0.031020316 0.053042678 -0.012981087 -10.239674 0 234100 -10.239674 -10.239674 0.0097654642 0.024484836 0.0043635123 0.00044804421 -10.239674 0 234200 -10.239674 -10.239674 -4.2108122e-05 -0.00019935436 -0.00013024599 0.00020327599 -10.239674 0 234300 -10.239674 -10.239674 -4.6364739e-06 2.7941413e-05 -2.0454902e-05 -2.1395933e-05 -10.239674 0 234356 -10.239674 -10.239674 1.1488471e-07 3.220963e-07 2.3397457e-07 -2.1141675e-07 -10.239674 0 Loop time of 13.5553 on 1 procs for 584 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2396714535 -10.2396743989 -10.2396743989 Force two-norm initial, final = 0.00564904 1.45773e-09 Force max component initial, final = 0.00526959 8.42952e-10 Final line search alpha, max atom move = 0.5 4.21476e-10 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059329 | 0.059329 | 0.059329 | 0.0 | 0.44 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.01 Other | | 0.2066 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139313 ave 139313 max 139313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139313 Ave neighs/atom = 1200.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234356 -10.240882 -10.240882 -2.3651108 1.2855184 -1.5129849 -6.867866 -10.240882 0 234400 -10.240905 -10.240905 -0.23861165 0.29704999 -0.67788293 -0.335002 -10.240905 0 234500 -10.240906 -10.240906 0.048971042 0.04344272 0.086887346 0.016583062 -10.240906 0 234600 -10.240906 -10.240906 -0.057114335 -0.093358347 -0.11808821 0.040103557 -10.240906 0 234700 -10.240906 -10.240906 0.00060015254 0.0029618034 0.00054490088 -0.0017062466 -10.240906 0 234800 -10.240906 -10.240906 2.5041726e-05 -4.7942121e-07 6.0763683e-05 1.4840917e-05 -10.240906 0 234900 -10.240906 -10.240906 -2.2039243e-06 2.9526065e-07 -2.3158119e-06 -4.5912215e-06 -10.240906 0 235000 -10.240906 -10.240906 -3.501459e-09 -2.6621451e-08 1.478444e-08 1.3326335e-09 -10.240906 0 235062 -10.240906 -10.240906 -7.2073412e-11 1.2510283e-10 1.413476e-10 -4.8267066e-10 -10.240906 0 Loop time of 17.7281 on 1 procs for 706 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2408817769 -10.2409061252 -10.2409061252 Force two-norm initial, final = 0.0191283 5.53291e-11 Force max component initial, final = 0.0179738 1.16349e-11 Final line search alpha, max atom move = 0.5 5.81745e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.342 | 17.342 | 17.342 | 0.0 | 97.82 Neigh | 0.0080841 | 0.0080841 | 0.0080841 | 0.0 | 0.05 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.59 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.2724 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139324 ave 139324 max 139324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139324 Ave neighs/atom = 1201.07 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235062 -10.242925 -10.242925 -3.946671 2.1493774 -2.5836696 -11.405721 -10.242925 0 235100 -10.242987 -10.242987 -0.36140739 -0.06833676 -0.18212723 -0.8337582 -10.242987 0 235200 -10.242991 -10.242991 -0.010170389 -0.042791375 -0.11001483 0.12229504 -10.242991 0 235300 -10.242992 -10.242992 0.20913225 0.25174524 0.30849057 0.067160937 -10.242992 0 235400 -10.242992 -10.242992 -0.007134949 -0.015625568 -0.044755598 0.038976319 -10.242992 0 235500 -10.242992 -10.242992 -0.0076673605 -0.016908789 -0.017608174 0.011514881 -10.242992 0 235600 -10.242992 -10.242992 0.0035252636 0.007103717 0.0065408952 -0.0030688214 -10.242992 0 235700 -10.242992 -10.242992 -0.016711397 -0.022768966 -0.017303325 -0.0100619 -10.242992 0 235800 -10.242992 -10.242992 -0.001451081 -0.0010641956 -0.0032777564 -1.1290902e-05 -10.242992 0 235900 -10.242992 -10.242992 -0.00090415151 -0.0011578694 -0.0024306212 0.00087603608 -10.242992 0 236000 -10.242992 -10.242992 -0.00045676472 -0.00059407469 -0.00078061356 4.3940986e-06 -10.242992 0 236100 -10.242992 -10.242992 -0.00013152265 -0.00023874518 -0.00027428128 0.00011845851 -10.242992 0 236119 -10.242992 -10.242992 -9.4050819e-07 -6.7358776e-07 3.1403039e-07 -2.4619672e-06 -10.242992 0 Loop time of 24.7808 on 1 procs for 1057 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2429250762 -10.2429920119 -10.2429920119 Force two-norm initial, final = 0.0317994 3.60995e-07 Force max component initial, final = 0.0298471 8.16627e-08 Final line search alpha, max atom move = 0.5 4.08314e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.299 | 24.299 | 24.299 | 0.0 | 98.06 Neigh | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.09 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.45 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.01 Other | | 0.3451 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139378 Ave neighs/atom = 1201.53 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 : 236119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236119 -10.245758 -10.245758 -5.4397892 2.9470027 -3.6485994 -15.617771 -10.245758 0 236200 -10.245883 -10.245883 0.80962051 0.23815467 1.2638892 0.92681765 -10.245883 0 236300 -10.245883 -10.245883 -0.0033676521 -0.0019783523 -0.0021136238 -0.0060109802 -10.245883 0 236400 -10.245883 -10.245883 -1.2214845e-05 0.00010516146 -3.0936412e-05 -0.00011086958 -10.245883 0 236474 -10.245883 -10.245883 1.4080249e-08 3.026228e-07 4.9918544e-07 -7.5956749e-07 -10.245883 0 Loop time of 8.48503 on 1 procs for 355 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2457575894 -10.2458834558 -10.2458834558 Force two-norm initial, final = 0.0435903 1.48032e-08 Force max component initial, final = 0.040863 3.33467e-09 Final line search alpha, max atom move = 0.5 1.66733e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2328 | 8.2328 | 8.2328 | 0.0 | 97.03 Neigh | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.37 Comm | 0.083242 | 0.083242 | 0.083242 | 0.0 | 0.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.1367 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236474 -10.249287 -10.249287 -6.6215756 3.7889999 -4.6592301 -18.994497 -10.249287 0 236500 -10.249458 -10.249458 0.23690138 -0.16890499 1.1341718 -0.25456267 -10.249458 0 236600 -10.249476 -10.249476 0.1147937 -0.27368116 0.062853602 0.55520864 -10.249476 0 236700 -10.249477 -10.249477 -0.062636772 -0.14492748 -0.071752277 0.028769437 -10.249477 0 236800 -10.249477 -10.249477 -0.040500647 -0.013339317 -0.020022272 -0.088140352 -10.249477 0 236900 -10.249477 -10.249477 0.012451032 0.0062065749 0.003501935 0.027644586 -10.249477 0 237000 -10.249477 -10.249477 -0.0046153504 -0.0028301814 -0.0025294794 -0.0084863903 -10.249477 0 237100 -10.249477 -10.249477 0.00071183198 -0.00090298237 -0.00020250669 0.003240985 -10.249477 0 237186 -10.249477 -10.249477 2.4104638e-05 1.4763675e-05 2.3410964e-05 3.4139274e-05 -10.249477 0 Loop time of 17.7581 on 1 procs for 712 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.24928656 -10.2494768172 -10.2494768172 Force two-norm initial, final = 0.0532459 5.08362e-07 Force max component initial, final = 0.0496874 1.31161e-07 Final line search alpha, max atom move = 0.5 6.55805e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.279 | 17.279 | 17.279 | 0.0 | 97.30 Neigh | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.65 Comm | 0.084265 | 0.084265 | 0.084265 | 0.0 | 0.47 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.2777 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139429 ave 139429 max 139429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139429 Ave neighs/atom = 1201.97 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 : 237186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237186 -10.253326 -10.253326 -7.4118491 4.6249874 -5.6397767 -21.220758 -10.253326 0 237200 -10.253525 -10.253525 1.6171061 2.4185078 0.76772731 1.6650832 -10.253525 0 237300 -10.253568 -10.253568 -0.0040747964 0.19380785 -0.17521492 -0.030817317 -10.253568 0 237400 -10.253569 -10.253569 -0.044623201 -0.02175533 -0.068372877 -0.043741398 -10.253569 0 237500 -10.253569 -10.253569 -0.00473043 -0.010646983 0.0081885543 -0.011732861 -10.253569 0 237600 -10.253569 -10.253569 -0.0011345198 -0.0025438488 -0.00090480708 4.5096375e-05 -10.253569 0 237700 -10.253569 -10.253569 0.00085148776 0.0016031511 0.00060511991 0.00034619225 -10.253569 0 237800 -10.253569 -10.253569 -8.6459429e-06 -5.478049e-05 2.1997234e-06 2.6642937e-05 -10.253569 0 237856 -10.253569 -10.253569 6.4706823e-06 2.1518406e-05 -1.3286672e-05 1.1180313e-05 -10.253569 0 Loop time of 17.3284 on 1 procs for 670 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2533259187 -10.2535686295 -10.2535686295 Force two-norm initial, final = 0.0599599 7.32934e-08 Force max component initial, final = 0.0554966 5.62524e-08 Final line search alpha, max atom move = 1 5.62524e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 97.85 Neigh | 0.040537 | 0.040537 | 0.040537 | 0.0 | 0.23 Comm | 0.087463 | 0.087463 | 0.087463 | 0.0 | 0.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.2429 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139469 ave 139469 max 139469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139469 Ave neighs/atom = 1202.32 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 : 237856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237856 -10.257538 -10.257538 -7.5578154 5.4586559 -6.4885494 -21.643553 -10.257538 0 237900 -10.257784 -10.257784 0.067781549 0.17125503 0.011011614 0.021077998 -10.257784 0 238000 -10.257794 -10.257794 -0.026280291 -0.029391588 -0.021866191 -0.027583094 -10.257794 0 238100 -10.257794 -10.257794 -0.032211453 -0.046867317 -0.028618529 -0.021148513 -10.257794 0 238200 -10.257794 -10.257794 -0.0019273321 -0.0046349598 -0.00089419503 -0.00025284157 -10.257794 0 238300 -10.257794 -10.257794 0.00011561135 8.2391326e-05 0.00015004045 0.00011440226 -10.257794 0 238400 -10.257794 -10.257794 -5.1605768e-06 -2.3091565e-05 2.8542785e-05 -2.093295e-05 -10.257794 0 238500 -10.257794 -10.257794 -4.6011313e-07 -9.7293395e-08 -9.7398653e-07 -3.0905948e-07 -10.257794 0 238562 -10.257794 -10.257794 2.9109924e-10 3.5158599e-10 -2.9001891e-10 8.1173062e-10 -10.257794 0 Loop time of 15.5155 on 1 procs for 706 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575375843 -10.2577942757 -10.2577942757 Force two-norm initial, final = 0.0620756 7.48838e-11 Force max component initial, final = 0.0565861 1.65415e-11 Final line search alpha, max atom move = 0.5 8.27075e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.143 | 15.143 | 15.143 | 0.0 | 97.60 Neigh | 0.05856 | 0.05856 | 0.05856 | 0.0 | 0.38 Comm | 0.075022 | 0.075022 | 0.075022 | 0.0 | 0.48 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.01 Other | | 0.2373 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139434 ave 139434 max 139434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139434 Ave neighs/atom = 1202.02 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 : 238562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238562 -10.261356 -10.261356 -6.7199303 6.209751 -7.109887 -19.259655 -10.261356 0 238600 -10.261551 -10.261551 0.25311439 -4.5751232 0.83063696 4.5038294 -10.261551 0 238700 -10.261563 -10.261563 -0.078251264 -0.13837601 -0.12192731 0.02554953 -10.261563 0 238800 -10.261563 -10.261563 0.043816193 0.048570606 0.051980313 0.030897659 -10.261563 0 238900 -10.261563 -10.261563 0.0039467828 0.0029129332 -0.0017229317 0.010650347 -10.261563 0 239000 -10.261563 -10.261563 0.0013326029 0.0028503238 -0.0010025506 0.0021500355 -10.261563 0 239100 -10.261563 -10.261563 1.3770504e-06 -3.9291346e-06 6.6693315e-06 1.3909542e-06 -10.261563 0 239200 -10.261563 -10.261563 -2.4980097e-07 -6.4896096e-07 1.0935076e-07 -2.097927e-07 -10.261563 0 239266 -10.261563 -10.261563 -8.5634843e-10 -5.2508069e-09 4.2755674e-09 -1.5938058e-09 -10.261563 0 Loop time of 15.2036 on 1 procs for 704 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2613561768 -10.261563003 -10.261563003 Force two-norm initial, final = 0.0572001 7.83871e-11 Force max component initial, final = 0.0503391 1.46865e-11 Final line search alpha, max atom move = 0.5 7.34323e-12 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 97.93 Neigh | 0.033842 | 0.033842 | 0.033842 | 0.0 | 0.22 Comm | 0.08537 | 0.08537 | 0.08537 | 0.0 | 0.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.01 Other | | 0.1947 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139287 ave 139287 max 139287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139287 Ave neighs/atom = 1200.75 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 : 239266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239266 -10.263962 -10.263962 -4.4360938 6.8925008 -7.268054 -12.932728 -10.263962 0 239300 -10.264054 -10.264054 -0.06318662 0.034884525 -0.11174636 -0.11269802 -10.264054 0 239400 -10.26406 -10.26406 -0.0034080542 -0.0052321651 -0.026242048 0.02125005 -10.26406 0 239500 -10.264061 -10.264061 0.00032648958 0.00072755689 0.00046170908 -0.00020979723 -10.264061 0 239600 -10.264061 -10.264061 6.0827592e-05 7.946437e-05 7.5707318e-05 2.7311088e-05 -10.264061 0 239618 -10.264061 -10.264061 3.4851756e-06 1.3212256e-05 1.9706718e-05 -2.2463447e-05 -10.264061 0 Loop time of 6.94875 on 1 procs for 352 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 = -10.2639622272 -10.2640605848 -10.2640605848 Force two-norm initial, final = 0.0434533 1.92733e-07 Force max component initial, final = 0.033794 5.87016e-08 Final line search alpha, max atom move = 1 5.87016e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7817 | 6.7817 | 6.7817 | 0.0 | 97.60 Neigh | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.52 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 0.52 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.09455 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139339 ave 139339 max 139339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139339 Ave neighs/atom = 1201.2 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 : 239618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239618 -10.264413 -10.264413 -0.58664853 7.2508833 -6.8113838 -2.1994452 -10.264413 0 239700 -10.264425 -10.264425 -0.028405137 -0.081437853 -0.057542488 0.053764929 -10.264425 0 239800 -10.264426 -10.264426 0.039228827 0.073860769 0.024965639 0.018860074 -10.264426 0 239900 -10.264426 -10.264426 -0.0086272987 -0.024923933 0.014353464 -0.015311427 -10.264426 0 240000 -10.264426 -10.264426 -0.0021397884 0.00037061099 -0.0079544526 0.0011644764 -10.264426 0 240100 -10.264426 -10.264426 -0.0017110094 -0.008645731 0.028024428 -0.024511725 -10.264426 0 240200 -10.264426 -10.264426 -0.00026090592 -0.00065019791 -0.0018269858 0.001694466 -10.264426 0 240300 -10.264426 -10.264426 -0.0013488443 0.0032203781 0.0054877378 -0.012754649 -10.264426 0 240400 -10.264426 -10.264426 -0.00045386334 0.0001544694 -0.00065047128 -0.00086558815 -10.264426 0 240500 -10.264426 -10.264426 3.9199216e-07 -2.3859497e-06 1.3012566e-06 2.2606696e-06 -10.264426 0 240600 -10.264426 -10.264426 6.514784e-09 4.1141307e-08 -5.420528e-10 -2.1054902e-08 -10.264426 0 240612 -10.264426 -10.264426 -7.4938369e-08 -5.6174212e-08 -1.3097968e-07 -3.7661212e-08 -10.264426 0 Loop time of 23.0905 on 1 procs for 994 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 = -10.2644128646 -10.2644258964 -10.2644258964 Force two-norm initial, final = 0.02674 3.86219e-10 Force max component initial, final = 0.018944 3.42255e-10 Final line search alpha, max atom move = 1 3.42255e-10 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 98.03 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.02 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.49 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.01 Other | | 0.3341 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139397 ave 139397 max 139397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139397 Ave neighs/atom = 1201.7 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 : 240612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240612 -10.262046 -10.262046 4.5338217 6.9889245 -5.6682958 12.280836 -10.262046 0 240700 -10.262131 -10.262131 -0.19395542 -0.49970753 -0.13117138 0.049012656 -10.262131 0 240800 -10.262132 -10.262132 -0.052455798 -0.02474737 -0.050309654 -0.082310369 -10.262132 0 240900 -10.262132 -10.262132 -0.026139932 0.0016160703 -0.045396525 -0.03463934 -10.262132 0 241000 -10.262132 -10.262132 0.0048155668 -0.007752927 -0.034844604 0.057044231 -10.262132 0 241100 -10.262132 -10.262132 -0.0077118675 -0.059703002 0.024609848 0.011957551 -10.262132 0 241200 -10.262132 -10.262132 0.00062107814 0.00039688346 -0.00059006648 0.0020564175 -10.262132 0 241300 -10.262132 -10.262132 1.904415e-05 9.7978679e-05 4.0966019e-05 -8.1812248e-05 -10.262132 0 241318 -10.262132 -10.262132 -1.7653486e-06 -1.2701639e-06 -1.8730992e-06 -2.1527827e-06 -10.262132 0 Loop time of 14.814 on 1 procs for 706 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620457616 -10.2621323794 -10.2621323794 Force two-norm initial, final = 0.0405312 1.80655e-07 Force max component initial, final = 0.0320849 5.42496e-08 Final line search alpha, max atom move = 0.5 2.71248e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.515 | 14.515 | 14.515 | 0.0 | 97.98 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 0.13 Comm | 0.073498 | 0.073498 | 0.073498 | 0.0 | 0.50 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.2055 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 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 : 241318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241318 -10.256959 -10.256959 9.7843029 5.9866324 -4.0523762 27.418653 -10.256959 0 241400 -10.257318 -10.257318 0.16273153 -0.1431687 0.25824001 0.37312327 -10.257318 0 241500 -10.257322 -10.257322 -0.037004407 0.037938264 -0.17010713 0.021155648 -10.257322 0 241600 -10.257322 -10.257322 0.012699703 0.004337945 0.021669563 0.0120916 -10.257322 0 241700 -10.257322 -10.257322 0.00016606774 -0.00042146217 -0.00040691307 0.0013265784 -10.257322 0 241800 -10.257322 -10.257322 -2.3363695e-05 0.00018695044 0.00031863883 -0.00057568036 -10.257322 0 241900 -10.257322 -10.257322 -3.8056192e-05 -4.4205918e-05 -4.0627755e-05 -2.9334904e-05 -10.257322 0 242000 -10.257322 -10.257322 3.0258991e-06 2.2583401e-06 1.5290902e-06 5.2902669e-06 -10.257322 0 242100 -10.257322 -10.257322 2.6962899e-07 1.1017656e-07 4.9052929e-08 6.4965747e-07 -10.257322 0 242200 -10.257322 -10.257322 1.9833228e-08 2.7896488e-08 3.3876645e-08 -2.2734476e-09 -10.257322 0 242242 -10.257322 -10.257322 -1.2747734e-08 -1.0517569e-08 -1.0915249e-08 -1.6810385e-08 -10.257322 0 Loop time of 20.8101 on 1 procs for 924 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 = -10.2569593687 -10.2573218461 -10.2573218461 Force two-norm initial, final = 0.0758926 5.94583e-11 Force max component initial, final = 0.0716446 4.39219e-11 Final line search alpha, max atom move = 1 4.39219e-11 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.367 | 20.367 | 20.367 | 0.0 | 97.87 Neigh | 0.063198 | 0.063198 | 0.063198 | 0.0 | 0.30 Comm | 0.096021 | 0.096021 | 0.096021 | 0.0 | 0.46 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.01 Other | | 0.2821 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139304 ave 139304 max 139304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139304 Ave neighs/atom = 1200.9 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 : 242242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242242 -10.250033 -10.250033 13.738816 4.2690767 -2.4594236 39.406794 -10.250033 0 242300 -10.25072 -10.25072 0.028372683 1.3587502 -1.920785 0.64715288 -10.25072 0 242400 -10.250733 -10.250733 0.2469966 0.28677292 0.2081004 0.24611649 -10.250733 0 242500 -10.250733 -10.250733 -0.012056389 -0.022457857 -0.032120073 0.018408763 -10.250733 0 242600 -10.250734 -10.250734 -0.00093953572 0.0021354941 0.0055460974 -0.010500199 -10.250734 0 242700 -10.250734 -10.250734 0.0076065922 0.020522482 -0.0006751398 0.0029724339 -10.250734 0 242800 -10.250734 -10.250734 -0.0056383975 -0.01718322 -0.0053414456 0.0056094734 -10.250734 0 242900 -10.250734 -10.250734 -0.0023466341 0.0015941889 -0.0032644488 -0.0053696425 -10.250734 0 243000 -10.250734 -10.250734 0.00027485103 0.00010513649 0.00011467009 0.00060474652 -10.250734 0 243100 -10.250734 -10.250734 -0.00035086776 -0.00028629314 -0.00025659247 -0.00050971768 -10.250734 0 243200 -10.250734 -10.250734 3.9909339e-05 4.1990213e-05 3.8499243e-05 3.9238562e-05 -10.250734 0 243300 -10.250734 -10.250734 -4.1298593e-06 -3.8372315e-06 -4.4529332e-06 -4.099413e-06 -10.250734 0 243308 -10.250734 -10.250734 -1.0737991e-09 3.258503e-07 -2.9158486e-07 -3.7486838e-08 -10.250734 0 Loop time of 27.4239 on 1 procs for 1066 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2500329565 -10.2507335693 -10.2507335693 Force two-norm initial, final = 0.106379 1.84992e-09 Force max component initial, final = 0.103002 8.52161e-10 Final line search alpha, max atom move = 0.5 4.2608e-10 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.813 | 26.813 | 26.813 | 0.0 | 97.77 Neigh | 0.081843 | 0.081843 | 0.081843 | 0.0 | 0.30 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.46 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.4015 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139233 ave 139233 max 139233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139233 Ave neighs/atom = 1200.28 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243308 -10.242371 -10.242371 15.925004 2.3744586 -1.124459 46.525011 -10.242371 0 243400 -10.243295 -10.243295 -0.0048006278 0.052491148 -0.24965375 0.18276072 -10.243295 0 243500 -10.243298 -10.243298 0.14862806 -0.05455628 0.26326167 0.2371788 -10.243298 0 243600 -10.243298 -10.243298 0.069998803 0.056109491 0.10016753 0.053719388 -10.243298 0 243700 -10.243299 -10.243299 0.0026554133 -0.045083573 0.0035664684 0.049483344 -10.243299 0 243800 -10.243299 -10.243299 -0.0096943785 -0.0094310135 -0.0034276914 -0.016224431 -10.243299 0 243900 -10.243299 -10.243299 0.00090379848 0.001466966 0.00084882217 0.00039560727 -10.243299 0 244000 -10.243299 -10.243299 -6.80162e-06 4.2750314e-06 -0.00011539167 9.0711775e-05 -10.243299 0 244019 -10.243299 -10.243299 1.1195047e-07 -2.10393e-06 -1.0776766e-05 1.3216547e-05 -10.243299 0 Loop time of 13.9009 on 1 procs for 711 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2423705492 -10.2432985758 -10.2432985758 Force two-norm initial, final = 0.124812 5.96783e-08 Force max component initial, final = 0.121663 3.45582e-08 Final line search alpha, max atom move = 0.5 1.72791e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 97.61 Neigh | 0.054614 | 0.054614 | 0.054614 | 0.0 | 0.39 Comm | 0.072612 | 0.072612 | 0.072612 | 0.0 | 0.52 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.2036 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 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 : 244019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244019 -10.234808 -10.234808 16.300811 0.60066569 -0.27432525 48.576093 -10.234808 0 244100 -10.235772 -10.235772 -0.44862344 -0.023061012 -0.85578326 -0.46702606 -10.235772 0 244200 -10.23579 -10.23579 -0.15684669 -0.17376879 -0.38716877 0.090397495 -10.23579 0 244300 -10.23579 -10.23579 0.020485947 -0.098442883 -0.071888234 0.23178896 -10.23579 0 244400 -10.235791 -10.235791 -0.058357995 -0.078072796 -0.012996978 -0.084004212 -10.235791 0 244500 -10.235791 -10.235791 6.9639778e-05 -0.0086764722 0.0061816624 0.0027037291 -10.235791 0 244600 -10.235791 -10.235791 0.0015938713 0.0018577623 0.00073088766 0.0021929638 -10.235791 0 244700 -10.235791 -10.235791 -1.4188412e-05 6.6319212e-05 -8.4964146e-05 -2.3920303e-05 -10.235791 0 244800 -10.235791 -10.235791 -7.5665928e-06 4.9500742e-05 -4.5127219e-05 -2.7073302e-05 -10.235791 0 244900 -10.235791 -10.235791 -7.3928908e-07 -9.4405163e-07 -7.7543422e-07 -4.9838139e-07 -10.235791 0 245000 -10.235791 -10.235791 2.7898093e-08 5.5296411e-09 3.8398426e-08 3.9766212e-08 -10.235791 0 245086 -10.235791 -10.235791 3.922761e-10 3.8457333e-09 -2.8441628e-09 1.7525782e-10 -10.235791 0 Loop time of 22.3544 on 1 procs for 1067 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 = -10.2348078028 -10.2357906025 -10.2357906025 Force two-norm initial, final = 0.130108 2.60567e-11 Force max component initial, final = 0.127094 1.00689e-11 Final line search alpha, max atom move = 0.5 5.03443e-12 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.828 | 21.828 | 21.828 | 0.0 | 97.65 Neigh | 0.088957 | 0.088957 | 0.088957 | 0.0 | 0.40 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.54 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 0.3152 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138957 ave 138957 max 138957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138957 Ave neighs/atom = 1197.91 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 : 245086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245086 -10.227807 -10.227807 15.526811 -0.71618816 0.23193638 47.064684 -10.227807 0 245100 -10.228542 -10.228542 4.3942479 8.5996441 0.62975917 3.9533404 -10.228542 0 245200 -10.228703 -10.228703 -0.18255668 0.20524387 0.59174548 -1.3446594 -10.228703 0 245300 -10.228709 -10.228709 -0.15705175 0.24934758 -0.41415179 -0.30635105 -10.228709 0 245400 -10.228713 -10.228713 -0.026240893 0.06418882 -0.11812399 -0.024787508 -10.228713 0 245500 -10.228713 -10.228713 0.014868073 -0.01963406 0.0090929349 0.055145343 -10.228713 0 245600 -10.228713 -10.228713 0.0056655033 0.0049407192 0.0078360584 0.0042197322 -10.228713 0 245700 -10.228713 -10.228713 -0.00017045146 -0.00011340077 -0.00024089867 -0.00015705493 -10.228713 0 245792 -10.228713 -10.228713 -2.995477e-07 2.6126914e-07 -1.7845049e-07 -9.8146175e-07 -10.228713 0 Loop time of 16.0198 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.22780692 -10.2287134057 -10.2287134057 Force two-norm initial, final = 0.126042 8.05577e-08 Force max component initial, final = 0.12321 2.19871e-08 Final line search alpha, max atom move = 0.5 1.09936e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 97.60 Neigh | 0.07087 | 0.07087 | 0.07087 | 0.0 | 0.44 Comm | 0.082536 | 0.082536 | 0.082536 | 0.0 | 0.52 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.2301 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 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 : 245792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245792 -10.221578 -10.221578 14.0518 -1.5701608 0.47864483 43.246916 -10.221578 0 245800 -10.222094 -10.222094 -1.7508823 0.78752934 0.73242576 -6.7726019 -10.222094 0 245900 -10.222338 -10.222338 -0.030483874 -0.047585531 -0.019363798 -0.024502293 -10.222338 0 246000 -10.222339 -10.222339 0.046632707 0.0057156999 0.02919744 0.10498498 -10.222339 0 246100 -10.222339 -10.222339 -0.035156489 -0.023150334 -0.045721024 -0.036598108 -10.222339 0 246200 -10.22234 -10.22234 -0.0022563318 -0.0046854404 -0.0038018176 0.0017182627 -10.22234 0 246300 -10.22234 -10.22234 0.00060237988 0.0029224628 -0.00072708506 -0.00038823814 -10.22234 0 246400 -10.22234 -10.22234 -2.8386304e-05 -4.4607842e-05 -1.4545359e-05 -2.6005711e-05 -10.22234 0 246498 -10.22234 -10.22234 2.6997641e-09 -7.6593499e-09 2.7413542e-08 -1.16549e-08 -10.22234 0 Loop time of 16.1816 on 1 procs for 706 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.22157821 -10.2223395338 -10.2223395338 Force two-norm initial, final = 0.115875 4.61791e-09 Force max component initial, final = 0.113279 1.19177e-09 Final line search alpha, max atom move = 0.5 5.95884e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 97.79 Neigh | 0.052817 | 0.052817 | 0.052817 | 0.0 | 0.33 Comm | 0.090185 | 0.090185 | 0.090185 | 0.0 | 0.56 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.214 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 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 : 246498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246498 -10.216193 -10.216193 12.267143 -2.0077774 0.56301816 38.246188 -10.216193 0 246500 -10.21623 -10.21623 -0.13076946 2.0450577 2.0928513 -4.5302174 -10.21623 0 246600 -10.216787 -10.216787 -0.50046366 -0.69790754 -0.60631062 -0.19717282 -10.216787 0 246700 -10.216789 -10.216789 -0.10396672 -0.30272281 -0.0019099072 -0.0072674388 -10.216789 0 246800 -10.216789 -10.216789 -0.1071556 -0.13616946 -0.045891187 -0.13940615 -10.216789 0 246900 -10.21679 -10.21679 -0.0037993141 0.024605835 0.033758627 -0.069762404 -10.21679 0 247000 -10.21679 -10.21679 -0.0018184199 -0.0020771951 -0.0034382883 6.0223763e-05 -10.21679 0 247100 -10.21679 -10.21679 -1.8303179e-05 -0.00093749634 -3.4172578e-05 0.00091675938 -10.21679 0 247200 -10.21679 -10.21679 6.5787774e-06 -4.1763483e-08 2.2568444e-05 -2.7903489e-06 -10.21679 0 247212 -10.21679 -10.21679 -3.0158116e-07 -3.5984097e-07 -6.1662933e-07 7.1726828e-08 -10.21679 0 Loop time of 14.884 on 1 procs for 714 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2161932372 -10.216789528 -10.216789528 Force two-norm initial, final = 0.102546 2.04636e-08 Force max component initial, final = 0.100233 4.44557e-09 Final line search alpha, max atom move = 0.5 2.22279e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.56 | 14.56 | 14.56 | 0.0 | 97.82 Neigh | 0.029985 | 0.029985 | 0.029985 | 0.0 | 0.20 Comm | 0.09683 | 0.09683 | 0.09683 | 0.0 | 0.65 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.1959 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139021 ave 139021 max 139021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139021 Ave neighs/atom = 1198.46 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 : 247212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247212 -10.211657 -10.211657 10.375784 -2.1504479 0.57050325 32.707296 -10.211657 0 247300 -10.212089 -10.212089 -0.23391076 0.82938416 -0.84848199 -0.68263445 -10.212089 0 247400 -10.212095 -10.212095 -0.31244543 -0.33591462 -0.25823987 -0.3431818 -10.212095 0 247500 -10.212095 -10.212095 0.16683991 0.25757618 0.15399683 0.088946706 -10.212095 0 247600 -10.212096 -10.212096 0.0091907862 -0.0052154145 -0.0087815191 0.041569292 -10.212096 0 247700 -10.212096 -10.212096 0.037272469 0.027611058 0.040340943 0.043865407 -10.212096 0 247800 -10.212096 -10.212096 0.0036332918 0.0054543393 0.0051162851 0.00032925109 -10.212096 0 247900 -10.212096 -10.212096 0.001395985 0.0032789056 0.0043918476 -0.0034827981 -10.212096 0 248000 -10.212096 -10.212096 -9.8072058e-05 9.3335327e-05 -0.0019268608 0.0015393093 -10.212096 0 248100 -10.212096 -10.212096 0.00014244634 0.0003566927 0.00073707484 -0.00066642852 -10.212096 0 248200 -10.212096 -10.212096 -2.8032689e-05 -8.8825166e-05 -6.6671199e-05 7.1398296e-05 -10.212096 0 248218 -10.212096 -10.212096 2.9985975e-05 -1.1729987e-05 5.7113134e-05 4.4574777e-05 -10.212096 0 Loop time of 22.0247 on 1 procs for 1006 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 = -10.2116569004 -10.2120959664 -10.2120959664 Force two-norm initial, final = 0.0877639 1.96881e-07 Force max component initial, final = 0.0857584 1.49807e-07 Final line search alpha, max atom move = 1 1.49807e-07 Iterations, force evaluations = 1006 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.553 | 21.553 | 21.553 | 0.0 | 97.86 Neigh | 0.043381 | 0.043381 | 0.043381 | 0.0 | 0.20 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.48 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.3203 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138996 ave 138996 max 138996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138996 Ave neighs/atom = 1198.24 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 : 248218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248218 -10.207944 -10.207944 8.5188209 -2.0214957 0.52042672 27.057532 -10.207944 0 248300 -10.208245 -10.208245 -0.022658634 -0.72418938 0.63733951 0.018873971 -10.208245 0 248400 -10.208247 -10.208247 -0.014143303 -0.019952085 -0.049935718 0.027457895 -10.208247 0 248500 -10.208247 -10.208247 0.023100237 0.0016924905 0.058529295 0.0090789239 -10.208247 0 248600 -10.208247 -10.208247 0.03346374 0.047844534 -0.052670019 0.1052167 -10.208247 0 248700 -10.208247 -10.208247 0.0013507166 0.0029962244 0.00055834441 0.00049758109 -10.208247 0 248800 -10.208247 -10.208247 3.7631653e-05 8.5173914e-05 7.5097761e-05 -4.7376716e-05 -10.208247 0 248900 -10.208247 -10.208247 6.0954831e-07 -8.7100158e-07 2.4342982e-06 2.6534832e-07 -10.208247 0 248924 -10.208247 -10.208247 -2.3504095e-09 -1.8921966e-09 -6.1126112e-10 -4.5477708e-09 -10.208247 0 Loop time of 14.9433 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2079438211 -10.2082467577 -10.2082467577 Force two-norm initial, final = 0.072647 1.33569e-09 Force max component initial, final = 0.0709747 2.89898e-10 Final line search alpha, max atom move = 0.5 1.44949e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 97.85 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.17 Comm | 0.074885 | 0.074885 | 0.074885 | 0.0 | 0.50 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.2194 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 1197.15 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 : 248924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248924 -10.205019 -10.205019 6.6692454 -1.783669 0.41040376 21.381002 -10.205019 0 249000 -10.205209 -10.205209 0.3312939 0.2209651 0.010025364 0.76289124 -10.205209 0 249100 -10.205211 -10.205211 0.0078609925 0.016739608 0.028240458 -0.021397089 -10.205211 0 249200 -10.205211 -10.205211 0.0037018592 -0.0013676401 0.0040461094 0.0084271083 -10.205211 0 249300 -10.205211 -10.205211 9.513428e-05 7.9388149e-05 0.00017606819 2.99465e-05 -10.205211 0 249400 -10.205211 -10.205211 -6.9592194e-05 -3.2442928e-05 -0.00012349258 -5.2841073e-05 -10.205211 0 249500 -10.205211 -10.205211 6.22693e-07 7.2212343e-07 4.3858714e-07 7.0736843e-07 -10.205211 0 249556 -10.205211 -10.205211 -1.0805337e-07 -8.714421e-07 2.3355205e-07 3.1372993e-07 -10.205211 0 Loop time of 13.4393 on 1 procs for 632 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 = -10.205018804 -10.2052110075 -10.2052110075 Force two-norm initial, final = 0.0574492 3.41502e-09 Force max component initial, final = 0.0561046 2.28742e-09 Final line search alpha, max atom move = 1 2.28742e-09 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.131 | 13.131 | 13.131 | 0.0 | 97.70 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.19 Comm | 0.08234 | 0.08234 | 0.08234 | 0.0 | 0.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1989 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 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 : 249556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249556 -10.202847 -10.202847 4.9299894 -1.4080396 0.31300973 15.884998 -10.202847 0 249600 -10.202952 -10.202952 -0.41961069 -0.49003631 -1.30672 0.53792421 -10.202952 0 249700 -10.202955 -10.202955 -0.0019345296 0.027345279 -0.004320084 -0.028828783 -10.202955 0 249800 -10.202955 -10.202955 0.035789046 0.014574334 0.062214632 0.030578174 -10.202955 0 249900 -10.202955 -10.202955 -0.034699097 -0.05422561 -0.02121934 -0.028652341 -10.202955 0 250000 -10.202955 -10.202955 -0.00037181133 -0.0023588253 0.0043095105 -0.0030661191 -10.202955 0 250100 -10.202955 -10.202955 -0.004258562 -0.0067976272 -0.0016715379 -0.0043065207 -10.202955 0 250200 -10.202955 -10.202955 -0.00021159975 4.1535527e-05 -0.00040289268 -0.00027344208 -10.202955 0 250300 -10.202955 -10.202955 -0.00011972298 -0.00014402132 -0.00012806547 -8.7082163e-05 -10.202955 0 250371 -10.202955 -10.202955 1.9633204e-05 8.3602233e-05 3.4192612e-05 -5.8895233e-05 -10.202955 0 Loop time of 17.4472 on 1 procs for 815 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.202846843 -10.2029548111 -10.2029548111 Force two-norm initial, final = 0.0427044 2.84352e-07 Force max component initial, final = 0.0416949 2.19491e-07 Final line search alpha, max atom move = 1 2.19491e-07 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.067 | 17.067 | 17.067 | 0.0 | 97.82 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.14 Comm | 0.084592 | 0.084592 | 0.084592 | 0.0 | 0.48 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.2697 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138893 ave 138893 max 138893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138893 Ave neighs/atom = 1197.35 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 : 250371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250371 -10.201399 -10.201399 3.2531257 -0.98246492 0.19372608 10.548116 -10.201399 0 250400 -10.201444 -10.201444 0.10677962 1.4594901 -0.51198118 -0.62717008 -10.201444 0 250500 -10.201447 -10.201447 0.015180914 0.0018942579 0.06292636 -0.019277874 -10.201447 0 250600 -10.201448 -10.201448 0.10984094 0.14244228 0.15198782 0.035092716 -10.201448 0 250700 -10.201448 -10.201448 0.016495082 0.018497091 -0.00035766417 0.031345818 -10.201448 0 250800 -10.201448 -10.201448 -0.0090856754 -0.016025142 -0.0043581965 -0.0068736875 -10.201448 0 250900 -10.201448 -10.201448 -0.0039126511 -0.010942352 0.00033727836 -0.0011328798 -10.201448 0 251000 -10.201448 -10.201448 -9.918799e-05 -0.00031253843 -1.8882324e-05 3.3856781e-05 -10.201448 0 251077 -10.201448 -10.201448 -1.9754725e-07 -1.1624787e-06 -2.1726575e-06 2.7424944e-06 -10.201448 0 Loop time of 18.1699 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.201398862 -10.201447801 -10.201447801 Force two-norm initial, final = 0.0283752 1.95513e-07 Force max component initial, final = 0.0276927 5.00221e-08 Final line search alpha, max atom move = 0.5 2.5011e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.756 | 17.756 | 17.756 | 0.0 | 97.72 Neigh | 0.036406 | 0.036406 | 0.036406 | 0.0 | 0.20 Comm | 0.089555 | 0.089555 | 0.089555 | 0.0 | 0.49 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.2866 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138888 ave 138888 max 138888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138888 Ave neighs/atom = 1197.31 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251077 -10.200655 -10.200655 1.6725598 -0.48680329 0.096401065 5.4080815 -10.200655 0 251100 -10.200666 -10.200666 -0.021537698 -0.060025845 0.30795049 -0.31253774 -10.200666 0 251200 -10.200668 -10.200668 0.016320237 0.098158856 -0.11986147 0.070663321 -10.200668 0 251300 -10.200668 -10.200668 -0.03077184 -0.013155154 0.025985646 -0.10514601 -10.200668 0 251400 -10.200668 -10.200668 -0.012069418 -0.055479022 -0.019806212 0.03907698 -10.200668 0 251500 -10.200668 -10.200668 -0.0018921166 -0.033985402 0.015536424 0.012772629 -10.200668 0 251600 -10.200668 -10.200668 -0.012266738 0.0075689044 -0.024183349 -0.02018577 -10.200668 0 251700 -10.200668 -10.200668 -0.0035569477 -0.0052134428 -6.8327587e-05 -0.0053890728 -10.200668 0 251800 -10.200668 -10.200668 0.00020476954 -0.00038120052 0.0013117079 -0.00031619872 -10.200668 0 251900 -10.200668 -10.200668 0.00016384113 0.00099326026 -9.7525814e-05 -0.00040421107 -10.200668 0 251990 -10.200668 -10.200668 0.00013973629 -0.00010091037 0.00078030726 -0.000260188 -10.200668 0 Loop time of 18.7855 on 1 procs for 913 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 = -10.2006546971 -10.2006684408 -10.2006684408 Force two-norm initial, final = 0.014559 2.4865e-06 Force max component initial, final = 0.0142003 2.04904e-06 Final line search alpha, max atom move = 1 2.04904e-06 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 97.94 Neigh | 0.0092647 | 0.0092647 | 0.0092647 | 0.0 | 0.05 Comm | 0.091298 | 0.091298 | 0.091298 | 0.0 | 0.49 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.2851 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251990 -10.200604 -10.200604 0.1339892 -0.042839481 0.0021991713 0.44260792 -10.200604 0 252000 -10.200605 -10.200605 -0.0087581213 0.099727611 -0.03711165 -0.088890325 -10.200605 0 252100 -10.200605 -10.200605 0.0088947093 0.0088680523 -0.0017642786 0.019580354 -10.200605 0 252200 -10.200605 -10.200605 0.0012194114 0.0040548585 0.010157376 -0.010554001 -10.200605 0 252300 -10.200605 -10.200605 -0.0025822549 -0.0026460059 0.00093648816 -0.006037247 -10.200605 0 252384 -10.200605 -10.200605 0.00016948703 0.00017980727 0.00017154987 0.00015710394 -10.200605 0 Loop time of 8.65892 on 1 procs for 394 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2006038007 -10.2006047396 -10.2006047396 Force two-norm initial, final = 0.00139302 8.50576e-07 Force max component initial, final = 0.00116227 4.7217e-07 Final line search alpha, max atom move = 0.5 2.36085e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4555 | 8.4555 | 8.4555 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 0.64 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.01 Other | | 0.1476 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138849 ave 138849 max 138849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138849 Ave neighs/atom = 1196.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252384 -10.201246 -10.201246 -1.3587704 0.4327409 -0.11381627 -4.3952359 -10.201246 0 252400 -10.201254 -10.201254 -0.96272317 -1.0738148 -0.40127329 -1.4130814 -10.201254 0 252500 -10.201255 -10.201255 0.008216824 -0.11524043 0.17740603 -0.037515129 -10.201255 0 252600 -10.201255 -10.201255 -0.0052107321 -0.019003719 -0.06252128 0.065892802 -10.201255 0 252700 -10.201256 -10.201256 -0.046038816 -0.060577606 -0.012595964 -0.064942877 -10.201256 0 252800 -10.201256 -10.201256 -0.0092023208 0.0058687322 -0.0028329129 -0.030642782 -10.201256 0 252900 -10.201256 -10.201256 0.00021026244 0.00031364995 0.00026510453 5.2032847e-05 -10.201256 0 253000 -10.201256 -10.201256 -7.741401e-07 1.3891014e-05 2.5649539e-05 -4.1862973e-05 -10.201256 0 253090 -10.201256 -10.201256 8.5942172e-09 5.1701775e-09 9.7102681e-09 1.0902206e-08 -10.201256 0 Loop time of 16.9294 on 1 procs for 706 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2012458773 -10.2012555259 -10.2012555259 Force two-norm initial, final = 0.0118477 2.59162e-09 Force max component initial, final = 0.0115418 6.07893e-10 Final line search alpha, max atom move = 0.5 3.03947e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.567 | 16.567 | 16.567 | 0.0 | 97.86 Neigh | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.02 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.70 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.01 Other | | 0.2375 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 1196.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253090 -10.202591 -10.202591 -2.8235096 0.85608472 -0.20343289 -9.1231805 -10.202591 0 253100 -10.202619 -10.202619 -0.64526919 -5.1991794 1.2284948 2.034877 -10.202619 0 253200 -10.202631 -10.202631 0.053989958 -0.034605038 0.0083790448 0.18819587 -10.202631 0 253300 -10.202631 -10.202631 0.0075979897 -0.046921748 0.037912978 0.03180274 -10.202631 0 253400 -10.202631 -10.202631 -0.00018072201 -0.0030195477 0.0064054244 -0.0039280427 -10.202631 0 253500 -10.202631 -10.202631 0.0016453677 0.0036087484 0.0013410214 -1.3666799e-05 -10.202631 0 253600 -10.202631 -10.202631 -0.00043203052 -0.0011513909 -0.00043343364 0.00028873302 -10.202631 0 253700 -10.202631 -10.202631 1.2523885e-05 3.779233e-05 2.1152314e-05 -2.1372989e-05 -10.202631 0 253800 -10.202631 -10.202631 -4.6143395e-09 4.2946593e-07 -2.1264657e-07 -2.3066237e-07 -10.202631 0 253801 -10.202631 -10.202631 -4.6143395e-09 4.2946593e-07 -2.1264657e-07 -2.3066237e-07 -10.202631 0 Loop time of 15.4424 on 1 procs for 711 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2025913499 -10.2026308075 -10.2026308075 Force two-norm initial, final = 0.0245459 4.18349e-09 Force max component initial, final = 0.0239557 1.12753e-09 Final line search alpha, max atom move = 0.5 5.63765e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.133 | 15.133 | 15.133 | 0.0 | 98.00 Neigh | 0.014415 | 0.014415 | 0.014415 | 0.0 | 0.09 Comm | 0.073528 | 0.073528 | 0.073528 | 0.0 | 0.48 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Other | | 0.2197 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 1196.39 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253801 -10.20466 -10.20466 -4.2700604 1.2476009 -0.28227896 -13.775503 -10.20466 0 253900 -10.204749 -10.204749 0.087556609 0.014984414 0.15063003 0.097055384 -10.204749 0 254000 -10.20475 -10.20475 0.05197064 0.0095325518 0.015678311 0.13070106 -10.20475 0 254100 -10.20475 -10.20475 0.041155252 0.046161093 -0.0057235266 0.083028189 -10.20475 0 254200 -10.20475 -10.20475 0.00086704765 0.00070898572 0.0017595138 0.00013264345 -10.20475 0 254300 -10.20475 -10.20475 7.801307e-05 -0.00027059921 0.00012106089 0.00038357752 -10.20475 0 254400 -10.20475 -10.20475 -6.1783271e-05 -6.9892112e-05 -6.0281067e-05 -5.5176635e-05 -10.20475 0 254500 -10.20475 -10.20475 -1.6048854e-05 7.9143855e-06 -1.5357235e-05 -4.0703713e-05 -10.20475 0 254512 -10.20475 -10.20475 -2.7141005e-07 -1.0396312e-06 -2.0769901e-06 2.3023911e-06 -10.20475 0 Loop time of 15.678 on 1 procs for 711 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.204659756 -10.2047502581 -10.2047502581 Force two-norm initial, final = 0.0370403 1.10057e-08 Force max component initial, final = 0.0361669 6.0448e-09 Final line search alpha, max atom move = 0.5 3.0224e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.34 | 15.34 | 15.34 | 0.0 | 97.84 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.12 Comm | 0.087191 | 0.087191 | 0.087191 | 0.0 | 0.56 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.01 Other | | 0.2314 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 1196.83 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254512 -10.20748 -10.20748 -5.7209696 1.5352138 -0.3712663 -18.326856 -10.20748 0 254600 -10.207641 -10.207641 -0.82988035 -1.2475871 -0.89633117 -0.34572281 -10.207641 0 254700 -10.207643 -10.207643 0.023015135 0.20928616 -0.26774287 0.12750212 -10.207643 0 254800 -10.207643 -10.207643 -0.045668147 0.0076939201 -0.078152869 -0.06654549 -10.207643 0 254900 -10.207643 -10.207643 -9.3008305e-05 -0.016319408 -0.0020149715 0.018055355 -10.207643 0 255000 -10.207643 -10.207643 0.0041903955 0.0069752548 0.0011400727 0.004455859 -10.207643 0 255100 -10.207643 -10.207643 0.0033841264 0.0087153489 0.0023139666 -0.00087693636 -10.207643 0 255200 -10.207643 -10.207643 5.2682991e-05 0.0019067291 0.00043121347 -0.0021798936 -10.207643 0 255300 -10.207643 -10.207643 0.00043303029 0.00036913832 6.0467506e-06 0.00092390581 -10.207643 0 255400 -10.207643 -10.207643 0.00043675966 0.00017657378 0.00068330212 0.00045040309 -10.207643 0 255500 -10.207643 -10.207643 0.00017294176 -1.1894199e-05 0.00033078784 0.00019993164 -10.207643 0 255567 -10.207643 -10.207643 -8.4375554e-06 -1.5208874e-05 -2.5057837e-06 -7.5980084e-06 -10.207643 0 Loop time of 22.6062 on 1 procs for 1055 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2074804665 -10.2076433644 -10.2076433644 Force two-norm initial, final = 0.0492461 1.08932e-07 Force max component initial, final = 0.0481064 3.99099e-08 Final line search alpha, max atom move = 0.5 1.9955e-08 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.148 | 22.148 | 22.148 | 0.0 | 97.97 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 0.07 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.48 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.3338 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255567 -10.211087 -10.211087 -7.172843 1.6910193 -0.44507782 -22.76447 -10.211087 0 255600 -10.211323 -10.211323 -2.6808071 -1.2043259 -4.9535814 -1.8845141 -10.211323 0 255700 -10.211342 -10.211342 -0.18831843 -0.0060657853 -0.21161914 -0.34727037 -10.211342 0 255800 -10.211344 -10.211344 -0.04928186 -0.076966767 0.04790959 -0.1187884 -10.211344 0 255900 -10.211344 -10.211344 -0.0041745008 -0.011027345 -0.086071501 0.084575344 -10.211344 0 256000 -10.211344 -10.211344 0.04079696 0.052820248 0.062611486 0.0069591454 -10.211344 0 256100 -10.211344 -10.211344 0.013805486 0.022387638 0.017257794 0.0017710269 -10.211344 0 256200 -10.211344 -10.211344 -0.0012957095 0.004619457 2.0937476e-06 -0.0085086792 -10.211344 0 256300 -10.211344 -10.211344 -2.654175e-06 6.2533537e-05 8.1544455e-06 -7.8650507e-05 -10.211344 0 256301 -10.211344 -10.211344 -2.654175e-06 6.2533537e-05 8.1544455e-06 -7.8650507e-05 -10.211344 0 Loop time of 18.657 on 1 procs for 734 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2110870727 -10.2113437471 -10.2113437471 Force two-norm initial, final = 0.0611244 1.05087e-06 Force max component initial, final = 0.0597383 2.45545e-07 Final line search alpha, max atom move = 0.5 1.22772e-07 Iterations, force evaluations = 734 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.21 | 18.21 | 18.21 | 0.0 | 97.60 Neigh | 0.050517 | 0.050517 | 0.050517 | 0.0 | 0.27 Comm | 0.091968 | 0.091968 | 0.091968 | 0.0 | 0.49 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.012797 | 0.012797 | 0.012797 | 0.0 | 0.07 Other | | 0.2917 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138930 ave 138930 max 138930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138930 Ave neighs/atom = 1197.67 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 : 256301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256301 -10.215513 -10.215513 -8.6184574 1.73727 -0.49998407 -27.092658 -10.215513 0 256400 -10.215875 -10.215875 0.88628064 1.2188899 -0.63715176 2.0771038 -10.215875 0 256500 -10.215881 -10.215881 -0.23065318 -0.14984319 -0.083549627 -0.45856673 -10.215881 0 256600 -10.215882 -10.215882 -0.025642749 -0.3437686 -0.055395378 0.32223573 -10.215882 0 256700 -10.215884 -10.215884 -0.033488574 -0.030091507 -0.0357964 -0.034577815 -10.215884 0 256800 -10.215884 -10.215884 -0.0026705515 -0.0015438474 -0.0037628477 -0.0027049596 -10.215884 0 256900 -10.215884 -10.215884 -0.0010727611 -0.00085283843 -0.0012096453 -0.0011557996 -10.215884 0 257000 -10.215884 -10.215884 -7.9970553e-06 -2.1466373e-05 4.296654e-06 -6.8214471e-06 -10.215884 0 257031 -10.215884 -10.215884 -1.4937098e-05 -2.1424196e-05 -9.9596657e-06 -1.3427432e-05 -10.215884 0 Loop time of 17.8118 on 1 procs for 730 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 = -10.2155126726 -10.2158835194 -10.2158835194 Force two-norm initial, final = 0.0726905 7.24775e-08 Force max component initial, final = 0.0710718 5.6176e-08 Final line search alpha, max atom move = 1 5.6176e-08 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 97.52 Neigh | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.59 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.2298 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 1198.39 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 : 257031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257031 -10.220778 -10.220778 -10.010809 1.611738 -0.50673089 -31.137433 -10.220778 0 257100 -10.221268 -10.221268 0.020102883 -0.13992244 0.23270337 -0.032472277 -10.221268 0 257200 -10.221279 -10.221279 0.042702719 0.12402895 0.074306542 -0.070227335 -10.221279 0 257300 -10.221279 -10.221279 0.027511962 0.053106824 0.091730869 -0.062301807 -10.221279 0 257400 -10.221279 -10.221279 0.0003282398 -6.3503323e-05 0.0012566772 -0.00020845449 -10.221279 0 257500 -10.221279 -10.221279 0.00034693911 -0.00029522312 0.00082668998 0.00050935046 -10.221279 0 257600 -10.221279 -10.221279 8.8282699e-06 -2.8734035e-05 3.571801e-05 1.9500834e-05 -10.221279 0 257700 -10.221279 -10.221279 3.1438596e-07 -7.7361113e-06 4.3710096e-06 4.3082596e-06 -10.221279 0 257745 -10.221279 -10.221279 8.2546298e-08 7.8188298e-08 9.8299106e-08 7.1151491e-08 -10.221279 0 Loop time of 15.8332 on 1 procs for 714 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2207781682 -10.22127925 -10.22127925 Force two-norm initial, final = 0.083482 1.17897e-09 Force max component initial, final = 0.0816488 2.57653e-10 Final line search alpha, max atom move = 0.5 1.28826e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.477 | 15.477 | 15.477 | 0.0 | 97.75 Neigh | 0.05444 | 0.05444 | 0.05444 | 0.0 | 0.34 Comm | 0.077084 | 0.077084 | 0.077084 | 0.0 | 0.49 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.2237 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138834 ave 138834 max 138834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138834 Ave neighs/atom = 1196.84 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 : 257745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257745 -10.226871 -10.226871 -11.293476 1.2897028 -0.44283778 -34.727293 -10.226871 0 257800 -10.227468 -10.227468 -0.098743972 0.80439145 -0.95767372 -0.14294964 -10.227468 0 257900 -10.227508 -10.227508 0.62541753 0.8868647 0.10982902 0.87955889 -10.227508 0 258000 -10.227509 -10.227509 -0.027431278 0.00010986818 0.0082930465 -0.090696748 -10.227509 0 258100 -10.227509 -10.227509 0.024788166 -0.043690858 0.014428175 0.10362718 -10.227509 0 258200 -10.227509 -10.227509 0.012519445 -0.0041501834 0.040868833 0.0008396852 -10.227509 0 258300 -10.227509 -10.227509 -0.00054351927 -0.0041669357 0.00063475126 0.0019016266 -10.227509 0 258400 -10.227509 -10.227509 -0.00017776872 0.0010701769 -0.0022106853 0.00060720228 -10.227509 0 258500 -10.227509 -10.227509 -8.1921245e-05 0.0010365633 -0.00013138141 -0.0011509456 -10.227509 0 258553 -10.227509 -10.227509 -1.1177246e-05 -7.9488081e-06 -2.4065312e-05 -1.5176183e-06 -10.227509 0 Loop time of 20.0684 on 1 procs for 808 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.226871068 -10.2275089832 -10.2275089832 Force two-norm initial, final = 0.0930452 8.88437e-08 Force max component initial, final = 0.0910192 6.30452e-08 Final line search alpha, max atom move = 0.5 3.15226e-08 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 97.18 Neigh | 0.085747 | 0.085747 | 0.085747 | 0.0 | 0.43 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.63 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.01 Other | | 0.3519 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 1197.48 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 : 258553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258553 -10.233711 -10.233711 -12.359311 0.68307354 -0.25939768 -37.501608 -10.233711 0 258600 -10.234433 -10.234433 -1.0495969 -4.582263 0.16736476 1.2661076 -10.234433 0 258700 -10.234472 -10.234472 -0.0058416009 -0.045568683 0.023175582 0.0048682986 -10.234472 0 258800 -10.234472 -10.234472 0.0080074783 0.035831344 0.0083306988 -0.020139608 -10.234472 0 258900 -10.234472 -10.234472 0.0043186557 0.010752988 0.0032200966 -0.0010171173 -10.234472 0 259000 -10.234472 -10.234472 -0.00015836603 0.000512637 0.00058086816 -0.0015686032 -10.234472 0 259100 -10.234472 -10.234472 -0.00034436255 0.00064877357 0.00051106103 -0.0021929222 -10.234472 0 259200 -10.234472 -10.234472 -0.00017420286 0.00042259217 -3.961434e-05 -0.00090558642 -10.234472 0 259265 -10.234472 -10.234472 1.628517e-05 2.9335784e-05 -2.2521851e-05 4.2041577e-05 -10.234472 0 Loop time of 15.3263 on 1 procs for 712 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2337107792 -10.2344720939 -10.2344720939 Force two-norm initial, final = 0.100427 2.84189e-07 Force max component initial, final = 0.0982392 1.10137e-07 Final line search alpha, max atom move = 0.5 5.50685e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 97.56 Neigh | 0.087716 | 0.087716 | 0.087716 | 0.0 | 0.57 Comm | 0.078118 | 0.078118 | 0.078118 | 0.0 | 0.51 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2075 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138930 ave 138930 max 138930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138930 Ave neighs/atom = 1197.67 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 : 259265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259265 -10.241092 -10.241092 -13.046756 -0.29263371 0.079409208 -38.927042 -10.241092 0 259300 -10.241876 -10.241876 1.4564233 1.9258061 -0.7852351 3.2286989 -10.241876 0 259400 -10.241923 -10.241923 -0.71944063 -0.55071219 -0.18993022 -1.4176795 -10.241923 0 259500 -10.241927 -10.241927 -0.15474983 -0.17749197 0.14313124 -0.42988875 -10.241927 0 259600 -10.241928 -10.241928 0.021498332 -0.075443559 -0.046643923 0.18658248 -10.241928 0 259700 -10.241929 -10.241929 0.001209425 0.010382177 -0.01654191 0.0097880076 -10.241929 0 259770 -10.241929 -10.241929 0.0014725753 0.0024653171 0.0019608391 -8.4303828e-06 -10.241929 0 Loop time of 11.6322 on 1 procs for 505 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 = -10.2410919954 -10.2419292897 -10.2419292897 Force two-norm initial, final = 0.104235 1.06712e-05 Force max component initial, final = 0.101917 6.45012e-06 Final line search alpha, max atom move = 1 6.45012e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 97.48 Neigh | 0.064317 | 0.064317 | 0.064317 | 0.0 | 0.55 Comm | 0.05433 | 0.05433 | 0.05433 | 0.0 | 0.47 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.01 Other | | 0.1736 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 1198.68 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 : 259770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259770 -10.248606 -10.248606 -12.991284 -1.5847612 0.72880322 -38.117895 -10.248606 0 259800 -10.249351 -10.249351 0.77424838 1.0556469 0.2727364 0.99436187 -10.249351 0 259900 -10.249419 -10.249419 -0.042292695 0.76574914 -0.48384935 -0.40877788 -10.249419 0 260000 -10.249421 -10.249421 0.067222336 0.10787862 -0.075744795 0.16953318 -10.249421 0 260100 -10.249422 -10.249422 0.074551627 0.22306821 -0.0018380373 0.002424708 -10.249422 0 260200 -10.249422 -10.249422 0.1960848 0.28197437 0.26881953 0.037460515 -10.249422 0 260300 -10.249422 -10.249422 -0.0040878598 -0.0048068169 -0.0025865059 -0.0048702565 -10.249422 0 260400 -10.249422 -10.249422 0.0016551156 0.0017989781 -0.0044784037 0.0076447724 -10.249422 0 260500 -10.249422 -10.249422 0.0024658474 0.0037209826 0.0020454349 0.0016311248 -10.249422 0 260600 -10.249422 -10.249422 -0.00037088445 -0.001086081 -0.00030282188 0.00027624957 -10.249422 0 260666 -10.249422 -10.249422 -7.7182901e-07 1.0038199e-05 5.3612199e-07 -1.2889808e-05 -10.249422 0 Loop time of 17.7196 on 1 procs for 896 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 = -10.2486057954 -10.2494222135 -10.2494222135 Force two-norm initial, final = 0.102181 5.04611e-08 Force max component initial, final = 0.0997412 3.37309e-08 Final line search alpha, max atom move = 1 3.37309e-08 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.269 | 17.269 | 17.269 | 0.0 | 97.46 Neigh | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.48 Comm | 0.095776 | 0.095776 | 0.095776 | 0.0 | 0.54 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.01 Other | | 0.2673 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139184 ave 139184 max 139184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139184 Ave neighs/atom = 1199.86 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 : 260666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260666 -10.255566 -10.255566 -11.828981 -3.2038005 1.7597704 -34.042913 -10.255566 0 260700 -10.256169 -10.256169 -4.2148609 -6.6904906 -9.6525822 3.69849 -10.256169 0 260800 -10.256217 -10.256217 0.61756529 -0.13241688 0.11656828 1.8685445 -10.256217 0 260900 -10.256221 -10.256221 -0.108096 0.16769005 0.43131433 -0.92329239 -10.256221 0 261000 -10.256223 -10.256223 0.084418446 -0.04673835 0.069574871 0.23041882 -10.256223 0 261100 -10.256224 -10.256224 -0.0017301243 0.003822859 0.0001078735 -0.0091211054 -10.256224 0 261200 -10.256224 -10.256224 -0.0011198938 -0.00019656136 0.00057395912 -0.0037370792 -10.256224 0 261300 -10.256224 -10.256224 2.9447371e-05 6.2585133e-05 0.00011437478 -8.8617797e-05 -10.256224 0 261372 -10.256224 -10.256224 -1.5225734e-08 1.1475482e-06 -1.766303e-06 5.7307759e-07 -10.256224 0 Loop time of 14.7662 on 1 procs for 706 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2555658393 -10.2562238017 -10.2562238017 Force two-norm initial, final = 0.0916892 5.39229e-08 Force max component initial, final = 0.0890299 1.22663e-08 Final line search alpha, max atom move = 0.5 6.13317e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.446 | 14.446 | 14.446 | 0.0 | 97.83 Neigh | 0.048066 | 0.048066 | 0.048066 | 0.0 | 0.33 Comm | 0.073519 | 0.073519 | 0.073519 | 0.0 | 0.50 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.1969 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139305 ave 139305 max 139305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139305 Ave neighs/atom = 1200.91 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 : 261372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261372 -10.26103 -10.26103 -9.2123166 -4.9101933 3.2160577 -25.942814 -10.26103 0 261400 -10.261378 -10.261378 -4.1181792 -0.040381664 -5.1481881 -7.1659678 -10.261378 0 261500 -10.261412 -10.261412 0.051564349 0.076066638 0.081808216 -0.0031818059 -10.261412 0 261600 -10.261413 -10.261413 0.022037179 0.037279921 0.034296369 -0.0054647537 -10.261413 0 261700 -10.261413 -10.261413 0.0057802829 0.0044089064 0.0082273067 0.0047046357 -10.261413 0 261800 -10.261413 -10.261413 0.010407629 0.01285963 0.011849789 0.0065134696 -10.261413 0 261900 -10.261413 -10.261413 0.0027156621 0.010905836 0.0017894306 -0.0045482804 -10.261413 0 262000 -10.261413 -10.261413 -0.00027625296 0.00083385205 -0.00022123504 -0.0014413759 -10.261413 0 262095 -10.261413 -10.261413 -4.4376549e-06 1.738269e-05 1.0902998e-05 -4.1598653e-05 -10.261413 0 Loop time of 16.05 on 1 procs for 723 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610302495 -10.2614127634 -10.2614127634 Force two-norm initial, final = 0.0711904 2.48073e-07 Force max component initial, final = 0.0678144 1.08748e-07 Final line search alpha, max atom move = 0.5 5.43739e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.642 | 15.642 | 15.642 | 0.0 | 97.46 Neigh | 0.074508 | 0.074508 | 0.074508 | 0.0 | 0.46 Comm | 0.082873 | 0.082873 | 0.082873 | 0.0 | 0.52 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.2492 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139457 ave 139457 max 139457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139457 Ave neighs/atom = 1202.22 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 : 262095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262095 -10.264068 -10.264068 -5.0916934 -6.3610887 4.9890496 -13.903041 -10.264068 0 262100 -10.26414 -10.26414 4.3032449 2.1932139 12.99055 -2.2740289 -10.26414 0 262200 -10.264183 -10.264183 -0.033825802 -0.10022334 -0.11616822 0.11491416 -10.264183 0 262300 -10.264183 -10.264183 0.051674972 0.058445252 0.074980748 0.021598917 -10.264183 0 262400 -10.264183 -10.264183 -0.048161312 -0.046502824 -0.053174791 -0.044806321 -10.264183 0 262500 -10.264183 -10.264183 0.026779034 0.027192157 0.0040416004 0.049103346 -10.264183 0 262600 -10.264183 -10.264183 0.0010211391 0.010763615 -0.00029929185 -0.007400906 -10.264183 0 262700 -10.264183 -10.264183 -0.00042400354 -0.00034136696 -0.00057996475 -0.0003506789 -10.264183 0 262800 -10.264183 -10.264183 -5.4399302e-08 -1.3004584e-08 -1.193994e-07 -3.0793926e-08 -10.264183 0 262801 -10.264183 -10.264183 -5.4399302e-08 -1.3004584e-08 -1.193994e-07 -3.0793926e-08 -10.264183 0 Loop time of 15.6238 on 1 procs for 706 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2640678538 -10.2641834725 -10.2641834725 Force two-norm initial, final = 0.0428856 2.91255e-08 Force max component initial, final = 0.03633 7.88153e-09 Final line search alpha, max atom move = 0.5 3.94077e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.284 | 15.284 | 15.284 | 0.0 | 97.83 Neigh | 0.029232 | 0.029232 | 0.029232 | 0.0 | 0.19 Comm | 0.075227 | 0.075227 | 0.075227 | 0.0 | 0.48 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.01 Other | | 0.2339 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139525 ave 139525 max 139525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139525 Ave neighs/atom = 1202.8 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 : 262801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262801 -10.264258 -10.264258 -0.26056377 -7.2763913 6.658547 -0.16384701 -10.264258 0 262900 -10.264269 -10.264269 0.065271319 0.074227459 0.076933181 0.044653319 -10.264269 0 263000 -10.264269 -10.264269 -0.029429319 -0.038344675 -0.039870295 -0.010072986 -10.264269 0 263100 -10.264269 -10.264269 -0.0052312692 -0.012285893 -0.013906848 0.010498933 -10.264269 0 263200 -10.264269 -10.264269 0.0012609186 -0.0013453771 -0.0006308359 0.0057589687 -10.264269 0 263300 -10.264269 -10.264269 0.00060927754 -0.001345536 0.0003876395 0.0027857291 -10.264269 0 263400 -10.264269 -10.264269 1.4589827e-05 5.517647e-06 1.132941e-05 2.6922426e-05 -10.264269 0 263500 -10.264269 -10.264269 5.494498e-07 1.0184534e-06 1.629215e-07 4.6697454e-07 -10.264269 0 263536 -10.264269 -10.264269 -1.1821053e-07 3.319787e-08 -8.3101214e-08 -3.0472824e-07 -10.264269 0 Loop time of 20.6431 on 1 procs for 735 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2642581046 -10.264269085 -10.264269085 Force two-norm initial, final = 0.0258756 1.10509e-09 Force max component initial, final = 0.0190105 7.96133e-10 Final line search alpha, max atom move = 1 7.96133e-10 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.217 | 20.217 | 20.217 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092678 | 0.092678 | 0.092678 | 0.0 | 0.45 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.3322 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139493 ave 139493 max 139493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139493 Ave neighs/atom = 1202.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263536 -10.262012 -10.262012 4.1304544 -7.4850796 7.7425041 12.133939 -10.262012 0 263600 -10.262087 -10.262087 0.083962265 -0.29441238 0.79170276 -0.24540358 -10.262087 0 263700 -10.262093 -10.262093 0.059912505 0.093975202 -0.062493099 0.14825541 -10.262093 0 263800 -10.262094 -10.262094 0.039460973 0.049436725 0.060356486 0.0085897072 -10.262094 0 263900 -10.262094 -10.262094 -0.11227305 -0.10446871 -0.077701826 -0.1546486 -10.262094 0 264000 -10.262094 -10.262094 -0.048814883 -0.057141932 -0.013324366 -0.075978351 -10.262094 0 264100 -10.262094 -10.262094 -0.0038797331 -0.013749114 0.023338989 -0.021229074 -10.262094 0 264200 -10.262094 -10.262094 0.00045156831 0.0052760106 -0.012398103 0.0084767973 -10.262094 0 264300 -10.262094 -10.262094 0.0014964937 0.0016490931 0.00055386442 0.0022865236 -10.262094 0 264400 -10.262094 -10.262094 -1.518314e-05 0.00014187811 0.00016710106 -0.00035452859 -10.262094 0 264500 -10.262094 -10.262094 -4.43423e-06 -8.5336569e-06 -2.1314976e-06 -2.6375357e-06 -10.262094 0 264593 -10.262094 -10.262094 -7.319772e-10 -4.6920828e-08 -5.6432401e-08 1.011573e-07 -10.262094 0 Loop time of 32.7367 on 1 procs for 1057 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620120533 -10.2620938531 -10.2620938531 Force two-norm initial, final = 0.0430366 1.08911e-09 Force max component initial, final = 0.0317011 2.6427e-10 Final line search alpha, max atom move = 0.5 1.32135e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.151 | 32.151 | 32.151 | 0.0 | 98.21 Neigh | 0.014579 | 0.014579 | 0.014579 | 0.0 | 0.04 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.39 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 0.4409 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139451 ave 139451 max 139451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139451 Ave neighs/atom = 1202.16 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264593 -10.258314 -10.258314 7.1963366 1.4761523 0.12099136 19.991866 -10.258314 0 264600 -10.258443 -10.258443 0.14648753 -0.2657449 -0.46438249 1.16959 -10.258443 0 264700 -10.258506 -10.258506 -0.041759613 -0.13000812 -0.03193884 0.036668118 -10.258506 0 264800 -10.258507 -10.258507 0.11501834 0.19130653 0.02034898 0.1333995 -10.258507 0 264900 -10.258507 -10.258507 -0.012513829 -0.05006603 0.035949451 -0.023424907 -10.258507 0 265000 -10.258507 -10.258507 -0.017382884 0.0050612468 -0.022795535 -0.034414365 -10.258507 0 265100 -10.258507 -10.258507 -0.00021066271 -0.0012547398 -0.00075978145 0.0013825332 -10.258507 0 265200 -10.258507 -10.258507 -0.00019369876 0.0014065034 0.00025328869 -0.0022408883 -10.258507 0 265299 -10.258507 -10.258507 -1.1152332e-07 1.5808976e-06 -1.3716279e-07 -1.7783048e-06 -10.258507 0 Loop time of 28.1061 on 1 procs for 706 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2583136522 -10.2585071467 -10.2585071467 Force two-norm initial, final = 0.0537079 7.31692e-08 Force max component initial, final = 0.0522378 1.90001e-08 Final line search alpha, max atom move = 0.5 9.50007e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.558 | 27.558 | 27.558 | 0.0 | 98.05 Neigh | 0.041636 | 0.041636 | 0.041636 | 0.0 | 0.15 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.43 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.00 Other | | 0.3843 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 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 : 265299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265299 -10.254156 -10.254156 8.1396595 -6.2881837 7.1124521 23.59471 -10.254156 0 265300 -10.254171 -10.254171 -5.392059 -8.1269084 -4.1958189 -3.8534496 -10.254171 0 265400 -10.254421 -10.254421 0.069592143 -0.14550154 -0.03542898 0.38970695 -10.254421 0 265500 -10.254422 -10.254422 -0.010572327 -0.044304532 -0.13589505 0.1484826 -10.254422 0 265600 -10.254422 -10.254422 0.0047072301 0.10086166 0.072564358 -0.15930433 -10.254422 0 265700 -10.254422 -10.254422 0.012546115 0.036174137 0.068752852 -0.067288644 -10.254422 0 265800 -10.254422 -10.254422 0.00036897878 0.00047858823 0.0007618996 -0.00013355149 -10.254422 0 265900 -10.254422 -10.254422 5.5678935e-05 5.9449035e-06 1.5956196e-05 0.0001451357 -10.254422 0 266000 -10.254422 -10.254422 3.0665733e-08 -2.0740947e-07 -7.7396102e-08 3.7680277e-07 -10.254422 0 266005 -10.254422 -10.254422 4.6004989e-10 -2.3447908e-10 1.4391198e-09 1.7550896e-10 -10.254422 0 Loop time of 32.2107 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2541563847 -10.2544220167 -10.2544220167 Force two-norm initial, final = 0.0679165 1.68741e-10 Force max component initial, final = 0.0616665 2.81957e-11 Final line search alpha, max atom move = 0.5 1.40978e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.526 | 31.526 | 31.526 | 0.0 | 97.88 Neigh | 0.043293 | 0.043293 | 0.043293 | 0.0 | 0.13 Comm | 0.2252 | 0.2252 | 0.2252 | 0.0 | 0.70 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.00 Other | | 0.414 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139529 ave 139529 max 139529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139529 Ave neighs/atom = 1202.84 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 : 266005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266005 -10.249658 -10.249658 9.0380034 -5.6504752 6.6450871 26.119398 -10.249658 0 266100 -10.249972 -10.249972 -0.061584624 -0.21203766 0.092934579 -0.065650791 -10.249972 0 266200 -10.249973 -10.249973 -0.114784 -0.12430334 -0.06391063 -0.15613803 -10.249973 0 266300 -10.249973 -10.249973 0.1007183 0.16989556 0.1350797 -0.0028203499 -10.249973 0 266400 -10.249973 -10.249973 -0.00015288071 0.00015488707 0.0061644611 -0.0067779903 -10.249973 0 266500 -10.249973 -10.249973 0.00034229382 0.00052328742 0.00038440151 0.00011919251 -10.249973 0 266600 -10.249973 -10.249973 0.0004382779 0.00060235593 -0.00015704543 0.00086952319 -10.249973 0 266700 -10.249973 -10.249973 -8.259273e-05 -0.00011839198 -0.00023828753 0.00010890132 -10.249973 0 266800 -10.249973 -10.249973 -0.0002988961 -0.00092029814 -0.00019006549 0.00021367534 -10.249973 0 266900 -10.249973 -10.249973 9.5943687e-06 -3.1527345e-06 2.6654718e-05 5.2811227e-06 -10.249973 0 267000 -10.249973 -10.249973 1.0098224e-06 -7.9967754e-06 9.5842317e-06 1.4420107e-06 -10.249973 0 267023 -10.249973 -10.249973 -1.9463839e-06 -1.1547972e-06 -3.5301933e-06 -1.1541611e-06 -10.249973 0 Loop time of 36.3857 on 1 procs for 1018 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 = -10.2496579999 -10.2499734823 -10.2499734823 Force two-norm initial, final = 0.0735922 1.09098e-08 Force max component initial, final = 0.0682836 9.23097e-09 Final line search alpha, max atom move = 1 9.23097e-09 Iterations, force evaluations = 1018 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.674 | 35.674 | 35.674 | 0.0 | 98.04 Neigh | 0.06866 | 0.06866 | 0.06866 | 0.0 | 0.19 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.43 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.01 Other | | 0.4833 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 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 : 267023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267023 -10.245427 -10.245427 8.7441387 -4.8622578 5.7924683 25.302206 -10.245427 0 267100 -10.245715 -10.245715 -0.20403576 -0.07925521 -0.1340572 -0.39879486 -10.245715 0 267200 -10.245718 -10.245718 -0.067685232 -0.050594346 -0.15711346 0.0046521098 -10.245718 0 267300 -10.245718 -10.245718 -0.087646481 -0.028240483 -0.021284816 -0.21341414 -10.245718 0 267400 -10.245718 -10.245718 0.054658151 0.04064385 0.071006358 0.052324245 -10.245718 0 267500 -10.245718 -10.245718 -0.0011471222 0.0020845837 -0.0026395529 -0.0028863974 -10.245718 0 267600 -10.245718 -10.245718 0.0052629326 0.0020692723 0.0070210679 0.0066984576 -10.245718 0 267700 -10.245718 -10.245718 -0.0004382105 -0.00034756904 -0.00053188425 -0.00043517822 -10.245718 0 267729 -10.245718 -10.245718 -5.2999529e-07 -1.3496417e-06 -5.4598349e-07 3.0563928e-07 -10.245718 0 Loop time of 22.0653 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2454268645 -10.2457181761 -10.2457181761 Force two-norm initial, final = 0.0705947 1.59233e-07 Force max component initial, final = 0.0661676 3.51925e-08 Final line search alpha, max atom move = 0.5 1.75963e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.557 | 21.557 | 21.557 | 0.0 | 97.69 Neigh | 0.072774 | 0.072774 | 0.072774 | 0.0 | 0.33 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.48 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.01 Other | | 0.3279 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139330 ave 139330 max 139330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139330 Ave neighs/atom = 1201.12 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 : 267729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267729 -10.241767 -10.241767 7.6619225 -3.9935559 4.7402861 22.239037 -10.241767 0 267800 -10.241982 -10.241982 0.74979835 0.049548701 1.4196683 0.78017807 -10.241982 0 267900 -10.241992 -10.241992 -0.052186244 -0.036213195 -0.051371388 -0.06897415 -10.241992 0 268000 -10.241993 -10.241993 -0.067288439 -0.055167435 -0.10538041 -0.041317475 -10.241993 0 268100 -10.241993 -10.241993 0.0029459628 0.0047737859 0.0082431479 -0.0041790454 -10.241993 0 268200 -10.241993 -10.241993 0.0040468501 0.0027509526 0.0022624945 0.0071271032 -10.241993 0 268300 -10.241993 -10.241993 -4.2387557e-05 -0.00013984453 -0.00011985926 0.00013254112 -10.241993 0 268372 -10.241993 -10.241993 0.00023898722 9.2872521e-05 -2.6412239e-05 0.00065050138 -10.241993 0 Loop time of 19.6514 on 1 procs for 643 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 = -10.2417673484 -10.2419926132 -10.2419926132 Force two-norm initial, final = 0.0617329 1.76831e-06 Force max component initial, final = 0.058175 1.70159e-06 Final line search alpha, max atom move = 1 1.70159e-06 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 97.40 Neigh | 0.035437 | 0.035437 | 0.035437 | 0.0 | 0.18 Comm | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.76 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.3236 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139298 ave 139298 max 139298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139298 Ave neighs/atom = 1200.84 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 : 268372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268372 -10.238831 -10.238831 6.1894884 -3.1076109 3.6578481 18.018228 -10.238831 0 268400 -10.238965 -10.238965 -0.18401571 0.003762417 0.33903104 -0.8948406 -10.238965 0 268500 -10.23898 -10.23898 0.00061799812 0.0052411974 0.073777136 -0.077164339 -10.23898 0 268600 -10.23898 -10.23898 0.040795267 -0.00075700832 0.018414271 0.10472854 -10.23898 0 268700 -10.23898 -10.23898 0.00021696442 -0.00073608541 0.00057068951 0.00081628915 -10.23898 0 268800 -10.23898 -10.23898 -0.00017864346 1.9434978e-05 -0.00020301841 -0.00035234694 -10.23898 0 268900 -10.23898 -10.23898 6.3820448e-05 0.00014013934 -0.00018636775 0.00023768975 -10.23898 0 268947 -10.23898 -10.23898 -9.9299762e-07 4.5623367e-06 -5.088342e-06 -2.4529875e-06 -10.23898 0 Loop time of 16.4511 on 1 procs for 575 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 = -10.2388313336 -10.238980099 -10.238980099 Force two-norm initial, final = 0.0498672 2.01167e-08 Force max component initial, final = 0.0471468 1.33169e-08 Final line search alpha, max atom move = 1 1.33169e-08 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 97.61 Neigh | 0.049696 | 0.049696 | 0.049696 | 0.0 | 0.30 Comm | 0.095198 | 0.095198 | 0.095198 | 0.0 | 0.58 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.01 Other | | 0.2472 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139230 ave 139230 max 139230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139230 Ave neighs/atom = 1200.26 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 : 268947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268947 -10.236691 -10.236691 4.5392341 -2.2150867 2.615081 13.217708 -10.236691 0 269000 -10.236767 -10.236767 0.20613082 0.61646691 -0.38229498 0.38422052 -10.236767 0 269100 -10.23677 -10.23677 0.31974947 0.65778918 0.11748214 0.18397709 -10.23677 0 269200 -10.236771 -10.236771 0.042864448 0.041890019 0.11799519 -0.031291867 -10.236771 0 269300 -10.236771 -10.236771 0.039237477 0.30858105 -0.51198067 0.32111205 -10.236771 0 269400 -10.236771 -10.236771 -0.0029668868 -0.0030800459 -0.0031273705 -0.0026932439 -10.236771 0 269500 -10.236771 -10.236771 3.5122186e-05 -2.2582327e-05 1.4838325e-05 0.00011311056 -10.236771 0 269528 -10.236771 -10.236771 1.0181542e-05 3.1572953e-05 6.4356129e-06 -7.4639409e-06 -10.236771 0 Loop time of 21.1745 on 1 procs for 581 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2366905979 -10.2367714605 -10.2367714605 Force two-norm initial, final = 0.0365202 9.24447e-08 Force max component initial, final = 0.0345936 8.26501e-08 Final line search alpha, max atom move = 1 8.26501e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.456 | 20.456 | 20.456 | 0.0 | 96.61 Neigh | 0.037923 | 0.037923 | 0.037923 | 0.0 | 0.18 Comm | 0.2389 | 0.2389 | 0.2389 | 0.0 | 1.13 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 0.4391 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139279 ave 139279 max 139279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139279 Ave neighs/atom = 1200.68 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 : 269528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269528 -10.235376 -10.235376 2.7691498 -1.3563523 1.5524592 8.1113425 -10.235376 0 269600 -10.235406 -10.235406 0.25546202 0.42810499 0.3821176 -0.043836511 -10.235406 0 269700 -10.235407 -10.235407 0.32140299 0.35144505 0.34645728 0.26630665 -10.235407 0 269800 -10.235407 -10.235407 0.087004757 0.069233921 0.073499898 0.11828045 -10.235407 0 269900 -10.235407 -10.235407 -0.056725082 -0.097418872 -0.032146709 -0.040609666 -10.235407 0 270000 -10.235407 -10.235407 0.001580146 0.0031106538 0.0040643232 -0.0024345391 -10.235407 0 270033 -10.235407 -10.235407 -7.3610911e-07 -8.3783577e-06 6.1921841e-05 -5.575181e-05 -10.235407 0 Loop time of 15.2513 on 1 procs for 505 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2353758986 -10.235407366 -10.235407366 Force two-norm initial, final = 0.0223952 8.39625e-07 Force max component initial, final = 0.0212328 1.62106e-07 Final line search alpha, max atom move = 0.5 8.10532e-08 Iterations, force evaluations = 505 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.835 | 14.835 | 14.835 | 0.0 | 97.27 Neigh | 0.024359 | 0.024359 | 0.024359 | 0.0 | 0.16 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.93 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.01 Other | | 0.2473 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139258 ave 139258 max 139258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139258 Ave neighs/atom = 1200.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270033 -10.234899 -10.234899 1.0374222 -0.46554692 0.58412693 2.9936865 -10.234899 0 270100 -10.234904 -10.234904 -0.021875796 0.033730393 -0.19199335 0.092635564 -10.234904 0 270200 -10.234904 -10.234904 0.0028308324 -0.030687885 0.015684923 0.02349546 -10.234904 0 270300 -10.234904 -10.234904 0.0032682021 -0.0016092295 -0.0026777963 0.014091632 -10.234904 0 270400 -10.234904 -10.234904 0.0019628294 0.0010158115 0.0017903497 0.003082327 -10.234904 0 270500 -10.234904 -10.234904 -3.6289959e-05 -2.0122862e-05 -2.7162635e-05 -6.158438e-05 -10.234904 0 270600 -10.234904 -10.234904 -1.5453106e-05 -3.3398645e-08 -7.7765695e-06 -3.854935e-05 -10.234904 0 270700 -10.234904 -10.234904 -7.7121921e-08 -7.9928314e-08 -4.7890012e-08 -1.0354744e-07 -10.234904 0 270737 -10.234904 -10.234904 4.40134e-10 1.1470448e-09 1.093646e-09 -9.2028882e-10 -10.234904 0 Loop time of 23.3839 on 1 procs for 704 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2348987092 -10.2349038544 -10.2349038544 Force two-norm initial, final = 0.00828951 3.60091e-11 Force max component initial, final = 0.00783731 8.96394e-12 Final line search alpha, max atom move = 0.5 4.48197e-12 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.653 | 22.653 | 22.653 | 0.0 | 96.87 Neigh | 0.0094342 | 0.0094342 | 0.0094342 | 0.0 | 0.04 Comm | 0.24661 | 0.24661 | 0.24661 | 0.0 | 1.05 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0024965 | 0.0024965 | 0.0024965 | 0.0 | 0.01 Other | | 0.4721 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139274 ave 139274 max 139274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139274 Ave neighs/atom = 1200.64 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270737 -10.235261 -10.235261 -0.71465779 0.34403487 -0.39148603 -2.0965222 -10.235261 0 270800 -10.235264 -10.235264 0.23410168 0.19376903 0.38553522 0.12300079 -10.235264 0 270900 -10.235264 -10.235264 0.0019776905 0.010037345 0.031726565 -0.035830838 -10.235264 0 271000 -10.235264 -10.235264 -0.011875699 -0.014041901 -0.0039593114 -0.017625885 -10.235264 0 271100 -10.235264 -10.235264 -6.5591012e-05 -0.0014213634 -0.0019250394 0.0031496298 -10.235264 0 271200 -10.235264 -10.235264 -8.1374212e-05 -2.6502956e-05 -0.00013201154 -8.5608141e-05 -10.235264 0 271300 -10.235264 -10.235264 2.2839438e-05 -1.557832e-05 5.3342109e-05 3.0754526e-05 -10.235264 0 271372 -10.235264 -10.235264 1.1202242e-06 1.6949735e-06 3.4413271e-08 1.6312857e-06 -10.235264 0 Loop time of 21.2612 on 1 procs for 635 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2352612782 -10.2352643209 -10.2352643209 Force two-norm initial, final = 0.00582904 7.27326e-09 Force max component initial, final = 0.0054888 4.43738e-09 Final line search alpha, max atom move = 1 4.43738e-09 Iterations, force evaluations = 635 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.592 | 20.592 | 20.592 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 1.24 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.01 Other | | 0.4035 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139241 ave 139241 max 139241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139241 Ave neighs/atom = 1200.35 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271372 -10.236462 -10.236462 -2.334494 1.2082735 -1.3025928 -6.9091626 -10.236462 0 271400 -10.236484 -10.236484 0.29198643 0.30376053 0.1374043 0.43479446 -10.236484 0 271500 -10.236486 -10.236486 -0.18023847 -0.16405924 -0.28953658 -0.087119599 -10.236486 0 271600 -10.236486 -10.236486 0.022488867 0.031773868 -0.016414773 0.052107506 -10.236486 0 271700 -10.236486 -10.236486 -0.090914652 -0.097962679 -0.13828393 -0.036497346 -10.236486 0 271800 -10.236486 -10.236486 -0.014362324 -0.0069353926 -0.0030656077 -0.033085972 -10.236486 0 271900 -10.236486 -10.236486 0.0012179242 0.015079974 -0.020575296 0.0091490942 -10.236486 0 272000 -10.236486 -10.236486 0.00019302554 -0.0011449238 0.0013653627 0.00035863778 -10.236486 0 272100 -10.236486 -10.236486 0.00027971194 0.00029228302 0.00077412962 -0.00022727681 -10.236486 0 272200 -10.236486 -10.236486 -1.2019958e-05 -1.5956912e-05 -4.1714098e-06 -1.5931553e-05 -10.236486 0 272300 -10.236486 -10.236486 -6.4420503e-08 -4.7504867e-08 -9.684e-08 -4.8916642e-08 -10.236486 0 272400 -10.236486 -10.236486 1.4315436e-08 1.0570514e-08 -5.5838741e-09 3.7959668e-08 -10.236486 0 272448 -10.236486 -10.236486 -1.9558431e-09 -2.8476723e-09 -1.0776031e-09 -1.9422539e-09 -10.236486 0 Loop time of 36.5267 on 1 procs for 1076 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2364615797 -10.236486178 -10.236486178 Force two-norm initial, final = 0.0190983 9.79193e-12 Force max component initial, final = 0.018088 7.45431e-12 Final line search alpha, max atom move = 1 7.45431e-12 Iterations, force evaluations = 1076 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.435 | 35.435 | 35.435 | 0.0 | 97.01 Neigh | 0.045747 | 0.045747 | 0.045747 | 0.0 | 0.13 Comm | 0.33539 | 0.33539 | 0.33539 | 0.0 | 0.92 Output | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.00 Modify | 0.0037119 | 0.0037119 | 0.0037119 | 0.0 | 0.01 Other | | 0.7055 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139276 ave 139276 max 139276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139276 Ave neighs/atom = 1200.66 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272448 -10.238489 -10.238489 -3.9412936 1.9699007 -2.2265342 -11.567247 -10.238489 0 272500 -10.238556 -10.238556 0.10858858 0.49191748 -0.80367366 0.6375219 -10.238556 0 272600 -10.238557 -10.238557 -0.030016506 0.0068900914 -0.0098116171 -0.087127993 -10.238557 0 272700 -10.238557 -10.238557 0.010197407 -0.012292006 0.039423029 0.0034611986 -10.238557 0 272800 -10.238557 -10.238557 0.0019043902 -0.0010754933 -0.00034423951 0.0071329033 -10.238557 0 272900 -10.238557 -10.238557 0.00076185333 0.001604842 -0.00028979442 0.00097051242 -10.238557 0 273000 -10.238557 -10.238557 -5.5227737e-05 0.00016169004 -0.00031616792 -1.1205335e-05 -10.238557 0 273082 -10.238557 -10.238557 8.6457389e-06 5.9489359e-05 -0.00012287265 8.9320504e-05 -10.238557 0 Loop time of 20.992 on 1 procs for 634 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 = -10.2384893442 -10.2385572477 -10.2385572477 Force two-norm initial, final = 0.0319494 7.3217e-07 Force max component initial, final = 0.0302799 3.21602e-07 Final line search alpha, max atom move = 1 3.21602e-07 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.301 | 20.301 | 20.301 | 0.0 | 96.71 Neigh | 0.024239 | 0.024239 | 0.024239 | 0.0 | 0.12 Comm | 0.27993 | 0.27993 | 0.27993 | 0.0 | 1.33 Output | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.00 Modify | 0.0022624 | 0.0022624 | 0.0022624 | 0.0 | 0.01 Other | | 0.3838 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139338 ave 139338 max 139338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139338 Ave neighs/atom = 1201.19 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 : 273082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273082 -10.241313 -10.241313 -5.4339863 2.7097361 -3.1419838 -15.869711 -10.241313 0 273100 -10.241424 -10.241424 -0.24187502 -0.55823437 0.60860155 -0.77599223 -10.241424 0 273200 -10.241439 -10.241439 0.13022174 0.46860059 0.02938822 -0.10732358 -10.241439 0 273300 -10.241441 -10.241441 0.14657641 0.23369342 0.16264453 0.043391277 -10.241441 0 273400 -10.241441 -10.241441 0.23396548 0.20656559 0.23583431 0.25949655 -10.241441 0 273500 -10.241442 -10.241442 -0.012356349 -0.020779638 0.062135868 -0.078425278 -10.241442 0 273600 -10.241442 -10.241442 -0.0028428006 -0.0060889129 0.0037909167 -0.0062304055 -10.241442 0 273700 -10.241442 -10.241442 -0.00064749948 -0.0017583307 0.0022743944 -0.0024585621 -10.241442 0 273800 -10.241442 -10.241442 0.0025849132 0.003335198 0.002858558 0.0015609836 -10.241442 0 273900 -10.241442 -10.241442 -9.2111563e-05 4.1228721e-05 4.8953e-05 -0.00036651641 -10.241442 0 274000 -10.241442 -10.241442 -1.1030867e-05 -2.9689495e-05 -4.1279289e-05 3.7876182e-05 -10.241442 0 274100 -10.241442 -10.241442 8.5430355e-05 7.0209961e-05 6.6587907e-05 0.0001194932 -10.241442 0 274144 -10.241442 -10.241442 -1.2259984e-06 -2.9336525e-06 -2.3941078e-06 1.649765e-06 -10.241442 0 Loop time of 29.2885 on 1 procs for 1062 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2413131626 -10.2414417467 -10.2414417467 Force two-norm initial, final = 0.0438651 1.68159e-08 Force max component initial, final = 0.041536 7.67624e-09 Final line search alpha, max atom move = 0.5 3.83812e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.323 | 28.323 | 28.323 | 0.0 | 96.70 Neigh | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.14 Comm | 0.28419 | 0.28419 | 0.28419 | 0.0 | 0.97 Output | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.00 Modify | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.01 Other | | 0.6357 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 274144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274144 -10.244862 -10.244862 -6.6914533 3.4467817 -4.0383744 -19.482767 -10.244862 0 274200 -10.245055 -10.245055 0.19405103 0.35008575 0.12803846 0.10402886 -10.245055 0 274300 -10.24506 -10.24506 0.0033984334 0.045990582 -0.027872441 -0.0079228407 -10.24506 0 274400 -10.24506 -10.24506 -0.123261 -0.16167829 -0.0047234001 -0.20338131 -10.24506 0 274500 -10.24506 -10.24506 -0.012074419 -0.079313418 -0.023502667 0.066592828 -10.24506 0 274600 -10.24506 -10.24506 0.014885499 0.00716002 0.02043645 0.017060028 -10.24506 0 274700 -10.24506 -10.24506 0.0008189186 -0.0039166796 0.0031781595 0.0031952759 -10.24506 0 274800 -10.24506 -10.24506 -0.00062215038 -0.0017558777 0.0007895627 -0.00090013617 -10.24506 0 274840 -10.24506 -10.24506 0.00035475291 0.00067498184 -0.00096218013 0.001351457 -10.24506 0 Loop time of 21.5355 on 1 procs for 696 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2448621629 -10.2450598575 -10.2450598575 Force two-norm initial, final = 0.053995 4.71312e-06 Force max component initial, final = 0.0509813 3.53652e-06 Final line search alpha, max atom move = 1 3.53652e-06 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.666 | 20.666 | 20.666 | 0.0 | 95.96 Neigh | 0.076225 | 0.076225 | 0.076225 | 0.0 | 0.35 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 1.27 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 0.01 Other | | 0.5151 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 274840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274840 -10.248988 -10.248988 -7.5994136 4.1697461 -4.882735 -22.085252 -10.248988 0 274900 -10.249243 -10.249243 0.27276646 -0.18565922 1.828256 -0.82429742 -10.249243 0 275000 -10.249247 -10.249247 0.051967593 0.047937078 0.036443873 0.071521827 -10.249247 0 275100 -10.249247 -10.249247 -0.028815965 0.0030523737 -0.10118036 0.011680092 -10.249247 0 275200 -10.249247 -10.249247 -0.0072686238 -0.0040079219 -0.014505782 -0.0032921675 -10.249247 0 275300 -10.249247 -10.249247 0.00017623075 0.0030402381 -0.00087542926 -0.0016361166 -10.249247 0 275400 -10.249247 -10.249247 0.0026233661 0.0016265822 0.0026332451 0.0036102712 -10.249247 0 275500 -10.249247 -10.249247 -0.00045913182 -0.0010117383 -0.00059983825 0.00023418105 -10.249247 0 275546 -10.249247 -10.249247 -5.5651876e-07 -6.7416614e-07 4.5773244e-07 -1.4531226e-06 -10.249247 0 Loop time of 21.1293 on 1 procs for 706 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.248987919 -10.2492474181 -10.2492474181 Force two-norm initial, final = 0.0614909 3.20067e-07 Force max component initial, final = 0.0577758 7.23028e-08 Final line search alpha, max atom move = 0.5 3.61514e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.396 | 20.396 | 20.396 | 0.0 | 96.53 Neigh | 0.067818 | 0.067818 | 0.067818 | 0.0 | 0.32 Comm | 0.21762 | 0.21762 | 0.21762 | 0.0 | 1.03 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.01 Other | | 0.4443 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 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 : 275546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275546 -10.253409 -10.253409 -7.9925648 4.8069868 -5.6515653 -23.133116 -10.253409 0 275600 -10.253677 -10.253677 -0.29540208 0.041281027 -0.36038339 -0.56710389 -10.253677 0 275700 -10.253695 -10.253695 -0.32419939 -0.82677288 -0.49807559 0.3522503 -10.253695 0 275800 -10.253698 -10.253698 0.20965854 0.044642256 0.24707816 0.33725519 -10.253698 0 275900 -10.253698 -10.253698 -0.33128167 -0.40021899 -0.27576756 -0.31785847 -10.253698 0 276000 -10.253699 -10.253699 0.012436216 0.0064740006 0.016384371 0.014450278 -10.253699 0 276100 -10.253699 -10.253699 -0.0042472506 -0.0095355724 -0.010603844 0.0073976649 -10.253699 0 276200 -10.253699 -10.253699 -0.0012884829 -0.0012471719 -0.00028330156 -0.0023349752 -10.253699 0 276300 -10.253699 -10.253699 0.0014513737 -0.00010050809 0.0030627098 0.0013919195 -10.253699 0 276357 -10.253699 -10.253699 -0.00035842764 -0.00082839085 9.703063e-05 -0.0003439227 -10.253699 0 Loop time of 24.2808 on 1 procs for 811 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 = -10.2534091556 -10.2536985464 -10.2536985464 Force two-norm initial, final = 0.0649281 3.32524e-06 Force max component initial, final = 0.0604988 2.16547e-06 Final line search alpha, max atom move = 1 2.16547e-06 Iterations, force evaluations = 811 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.498 | 23.498 | 23.498 | 0.0 | 96.78 Neigh | 0.051829 | 0.051829 | 0.051829 | 0.0 | 0.21 Comm | 0.25465 | 0.25465 | 0.25465 | 0.0 | 1.05 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.003057 | 0.003057 | 0.003057 | 0.0 | 0.01 Other | | 0.4724 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139478 ave 139478 max 139478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139478 Ave neighs/atom = 1202.4 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 : 276357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276357 -10.25764 -10.25764 -7.477567 5.4288843 -6.2004091 -21.661176 -10.25764 0 276400 -10.257863 -10.257863 0.32862029 1.3512267 -0.14682617 -0.21853964 -10.257863 0 276500 -10.257888 -10.257888 -0.24919819 -0.43829401 -0.53524557 0.22594502 -10.257888 0 276600 -10.257898 -10.257898 -0.022441523 0.00358017 -0.074260208 0.0033554687 -10.257898 0 276700 -10.257898 -10.257898 0.001734206 0.005033445 0.0074983422 -0.0073291693 -10.257898 0 276800 -10.257898 -10.257898 0.00020977121 0.00026363184 -0.00098476368 0.0013504455 -10.257898 0 276900 -10.257898 -10.257898 -3.8671733e-05 -5.2941803e-05 -2.9798679e-05 -3.3274717e-05 -10.257898 0 277000 -10.257898 -10.257898 6.1989137e-07 3.1623635e-06 9.0127393e-07 -2.2039633e-06 -10.257898 0 277063 -10.257898 -10.257898 -8.9321807e-10 -6.0343866e-10 -4.034188e-09 1.9579724e-09 -10.257898 0 Loop time of 25.4595 on 1 procs for 706 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576400702 -10.257897904 -10.257897904 Force two-norm initial, final = 0.061898 6.97725e-10 Force max component initial, final = 0.0566317 1.80821e-10 Final line search alpha, max atom move = 0.5 9.04103e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.656 | 24.656 | 24.656 | 0.0 | 96.85 Neigh | 0.054736 | 0.054736 | 0.054736 | 0.0 | 0.21 Comm | 0.2478 | 0.2478 | 0.2478 | 0.0 | 0.97 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.01 Other | | 0.4976 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139295 ave 139295 max 139295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139295 Ave neighs/atom = 1200.82 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 : 277063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277063 -10.260938 -10.260938 -5.6763298 5.9710615 -6.3921386 -16.607912 -10.260938 0 277100 -10.261085 -10.261085 0.15676113 0.16410769 0.080927555 0.22524815 -10.261085 0 277200 -10.261093 -10.261093 -0.040732676 -0.10617003 -0.01402691 -0.0020010919 -10.261093 0 277300 -10.261093 -10.261093 -0.01330755 0.030781801 -0.044311686 -0.026392765 -10.261093 0 277400 -10.261093 -10.261093 0.023128771 0.0073517716 0.048352397 0.013682145 -10.261093 0 277500 -10.261093 -10.261093 0.0091374536 0.0080887495 0.018760102 0.00056350909 -10.261093 0 277600 -10.261093 -10.261093 0.013681111 0.0065515197 0.015621552 0.01887026 -10.261093 0 277700 -10.261093 -10.261093 0.0038869184 0.0040161578 0.0055401197 0.0021044777 -10.261093 0 277800 -10.261093 -10.261093 -0.010067493 -0.013797151 -0.0086184285 -0.007786899 -10.261093 0 277900 -10.261093 -10.261093 -0.00020378401 -0.0011313268 0.00023410669 0.00028586807 -10.261093 0 278000 -10.261093 -10.261093 2.1040144e-05 -1.0671468e-05 2.8790358e-05 4.5001542e-05 -10.261093 0 278100 -10.261093 -10.261093 7.8189547e-06 1.3298886e-05 4.4180484e-06 5.7399298e-06 -10.261093 0 278135 -10.261093 -10.261093 -4.4756843e-08 -4.9580659e-07 -6.9806969e-09 3.6851676e-07 -10.261093 0 Loop time of 41.2089 on 1 procs for 1072 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2609380577 -10.261093186 -10.261093186 Force two-norm initial, final = 0.050037 6.89732e-09 Force max component initial, final = 0.043408 1.87115e-09 Final line search alpha, max atom move = 0.5 9.35574e-10 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.73 | 39.73 | 39.73 | 0.0 | 96.41 Neigh | 0.063324 | 0.063324 | 0.063324 | 0.0 | 0.15 Comm | 0.50207 | 0.50207 | 0.50207 | 0.0 | 1.22 Output | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.00 Modify | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 0.01 Other | | 0.9085 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139353 ave 139353 max 139353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139353 Ave neighs/atom = 1201.32 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 : 278135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278135 -10.262373 -10.262373 -2.3155764 6.2285639 -6.0477222 -7.127571 -10.262373 0 278200 -10.262409 -10.262409 -0.052856699 -0.030745929 0.058760141 -0.18658431 -10.262409 0 278300 -10.262409 -10.262409 0.01067047 -0.08234059 -0.066806874 0.18115887 -10.262409 0 278400 -10.262409 -10.262409 0.0077692674 0.012862546 0.0080610589 0.0023841973 -10.262409 0 278500 -10.262409 -10.262409 6.1755945e-05 9.1526873e-05 9.4768601e-05 -1.0276391e-06 -10.262409 0 278600 -10.262409 -10.262409 7.0299193e-06 1.5021367e-05 1.5040451e-05 -8.9720596e-06 -10.262409 0 278700 -10.262409 -10.262409 1.8492146e-06 1.2952849e-06 9.9671091e-07 3.2556481e-06 -10.262409 0 278712 -10.262409 -10.262409 3.884016e-06 -9.0315859e-07 -1.2810856e-06 1.3836292e-05 -10.262409 0 Loop time of 19.1787 on 1 procs for 577 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2623729977 -10.2624089009 -10.2624089009 Force two-norm initial, final = 0.0297177 3.65286e-08 Force max component initial, final = 0.0186255 3.61576e-08 Final line search alpha, max atom move = 1 3.61576e-08 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 96.81 Neigh | 0.0083351 | 0.0083351 | 0.0083351 | 0.0 | 0.04 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.81 Output | 0.043199 | 0.043199 | 0.043199 | 0.0 | 0.23 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 0.4035 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139461 ave 139461 max 139461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139461 Ave neighs/atom = 1202.25 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 : 278712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278712 -10.261148 -10.261148 2.451054 5.997528 -5.058802 6.414436 -10.261148 0 278800 -10.261179 -10.261179 -0.10872775 0.070120874 -0.041201256 -0.35510286 -10.261179 0 278900 -10.261179 -10.261179 0.11972502 0.082332852 0.077214975 0.19962723 -10.261179 0 279000 -10.261179 -10.261179 0.072998117 0.069866916 0.013154221 0.13597321 -10.261179 0 279100 -10.26118 -10.26118 -0.017358098 0.021724312 0.071020805 -0.14481941 -10.26118 0 279200 -10.26118 -10.26118 0.0066157394 0.01060581 0.0088905242 0.0003508835 -10.26118 0 279300 -10.26118 -10.26118 0.0025299723 0.0022734883 0.0025581426 0.002758286 -10.26118 0 279400 -10.26118 -10.26118 0.00053664717 2.4316042e-05 -7.0338598e-05 0.0016559641 -10.26118 0 279418 -10.26118 -10.26118 -3.213873e-07 4.5054829e-05 -4.5258868e-05 -7.6012353e-07 -10.26118 0 Loop time of 21.7998 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611481735 -10.2611796374 -10.2611796374 Force two-norm initial, final = 0.0268742 3.11219e-07 Force max component initial, final = 0.0167605 1.18283e-07 Final line search alpha, max atom move = 0.5 5.91417e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.18 | 21.18 | 21.18 | 0.0 | 97.15 Neigh | 0.041907 | 0.041907 | 0.041907 | 0.0 | 0.19 Comm | 0.17933 | 0.17933 | 0.17933 | 0.0 | 0.82 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.01 Other | | 0.3962 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139429 ave 139429 max 139429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139429 Ave neighs/atom = 1201.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279418 -10.257105 -10.257105 7.7047001 5.1451166 -3.6189593 21.587943 -10.257105 0 279500 -10.257334 -10.257334 0.25129167 0.32913163 0.32808734 0.096656034 -10.257334 0 279600 -10.257337 -10.257337 -0.16323098 -0.092898632 -0.21438213 -0.18241219 -10.257337 0 279700 -10.257338 -10.257338 -0.014439217 0.037421598 -0.048705426 -0.032033822 -10.257338 0 279800 -10.257338 -10.257338 0.0052182554 0.0021475559 0.012061506 0.0014457042 -10.257338 0 279900 -10.257338 -10.257338 -0.00052378409 0.00037282632 -0.00036022045 -0.0015839581 -10.257338 0 280000 -10.257338 -10.257338 0.00061926821 0.00048674826 0.00078420454 0.00058685183 -10.257338 0 280013 -10.257338 -10.257338 -0.00020853132 -0.00029083505 -0.00017380753 -0.0001609514 -10.257338 0 Loop time of 15.841 on 1 procs for 595 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 = -10.2571054258 -10.2573380915 -10.2573380915 Force two-norm initial, final = 0.0601876 1.03873e-06 Force max component initial, final = 0.0564126 7.60177e-07 Final line search alpha, max atom move = 1 7.60177e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.374 | 15.374 | 15.374 | 0.0 | 97.05 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 0.15 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.94 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 0.292 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139336 ave 139336 max 139336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139336 Ave neighs/atom = 1201.17 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 : 280013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280013 -10.250925 -10.250925 12.10972 3.6767684 -2.0651947 34.717587 -10.250925 0 280100 -10.251475 -10.251475 0.086978738 0.12360343 0.12228095 0.015051831 -10.251475 0 280200 -10.251478 -10.251478 0.01526788 0.0078344303 0.033282478 0.0046867305 -10.251478 0 280300 -10.251478 -10.251478 0.010441049 0.012290804 0.019270387 -0.00023804443 -10.251478 0 280400 -10.251478 -10.251478 -0.011780024 -0.033434942 -0.0038586523 0.0019535232 -10.251478 0 280500 -10.251478 -10.251478 0.0053951405 0.013829189 0.0031076841 -0.0007514517 -10.251478 0 280600 -10.251478 -10.251478 0.011401805 0.011788536 0.0079269821 0.014489897 -10.251478 0 280700 -10.251478 -10.251478 -0.009229607 -0.0077509314 -0.0018884602 -0.018049429 -10.251478 0 280800 -10.251478 -10.251478 -0.0037762134 -0.0064538918 -0.0028898034 -0.001984945 -10.251478 0 280900 -10.251478 -10.251478 -0.00034906319 -0.00036734459 -0.0004418514 -0.00023799358 -10.251478 0 281000 -10.251478 -10.251478 -6.6779328e-05 -0.00021272934 -2.9919788e-05 4.2311147e-05 -10.251478 0 281075 -10.251478 -10.251478 -3.3950621e-09 -1.1765892e-07 5.8926386e-07 -4.8179013e-07 -10.251478 0 Loop time of 30.8864 on 1 procs for 1062 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2509252042 -10.2514778091 -10.2514778091 Force two-norm initial, final = 0.0936826 3.24204e-09 Force max component initial, final = 0.0907454 1.54088e-09 Final line search alpha, max atom move = 0.5 7.70438e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.8 | 29.8 | 29.8 | 0.0 | 96.48 Neigh | 0.063076 | 0.063076 | 0.063076 | 0.0 | 0.20 Comm | 0.34542 | 0.34542 | 0.34542 | 0.0 | 1.12 Output | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.07 Modify | 0.014474 | 0.014474 | 0.014474 | 0.0 | 0.05 Other | | 0.6425 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139273 ave 139273 max 139273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139273 Ave neighs/atom = 1200.63 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 : 281075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281075 -10.243698 -10.243698 14.763829 1.956992 -0.79717561 43.131671 -10.243698 0 281100 -10.244424 -10.244424 -2.3575209 9.7754578 -7.761601 -9.0864194 -10.244424 0 281200 -10.244504 -10.244504 1.4746344 1.8499326 1.4599237 1.114047 -10.244504 0 281300 -10.244508 -10.244508 0.11305608 0.10865912 -0.021524064 0.25203317 -10.244508 0 281400 -10.244508 -10.244508 -0.069304484 -0.10724795 -0.15026479 0.049599288 -10.244508 0 281500 -10.244508 -10.244508 0.022308468 -0.018410916 0.051626481 0.03370984 -10.244508 0 281600 -10.244508 -10.244508 -0.0074081725 -0.016768724 -0.001609089 -0.0038467044 -10.244508 0 281700 -10.244508 -10.244508 -0.0060409365 -0.0028258403 -0.0091362551 -0.0061607139 -10.244508 0 281791 -10.244508 -10.244508 1.6559618e-07 -9.6188136e-06 9.9937602e-06 1.21842e-07 -10.244508 0 Loop time of 21.4165 on 1 procs for 716 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2436978834 -10.2445081274 -10.2445081274 Force two-norm initial, final = 0.115675 1.38838e-07 Force max component initial, final = 0.112783 2.82288e-08 Final line search alpha, max atom move = 0.5 1.41144e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.801 | 20.801 | 20.801 | 0.0 | 97.13 Neigh | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.50 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.77 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.01 Other | | 0.3401 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 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 : 281791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281791 -10.23635 -10.23635 15.639447 0.34614851 0.082015143 46.490177 -10.23635 0 281800 -10.236984 -10.236984 12.579655 20.321698 18.280877 -0.86361005 -10.236984 0 281900 -10.237257 -10.237257 -0.37505857 -0.23677188 -0.31161485 -0.57678899 -10.237257 0 282000 -10.237259 -10.237259 0.0069512097 -0.096297219 0.029499798 0.08765105 -10.237259 0 282100 -10.237259 -10.237259 0.076898416 -0.049827724 0.14369414 0.13682884 -10.237259 0 282200 -10.237259 -10.237259 -0.012838026 -0.013159793 -0.022287324 -0.0030669602 -10.237259 0 282300 -10.237259 -10.237259 0.0013062642 0.031373961 -0.0076385118 -0.019816656 -10.237259 0 282400 -10.237259 -10.237259 -0.0040560719 0.0011229642 -0.0096014143 -0.0036897656 -10.237259 0 282500 -10.237259 -10.237259 0.0038318398 -0.01058413 0.013616165 0.0084634845 -10.237259 0 282600 -10.237259 -10.237259 -0.00023696784 0.0076519047 -0.0055921616 -0.0027706466 -10.237259 0 282700 -10.237259 -10.237259 -0.00023326929 -0.001246161 0.00031592206 0.00023043111 -10.237259 0 282800 -10.237259 -10.237259 2.2363349e-05 5.3621174e-05 1.1016428e-05 2.4524461e-06 -10.237259 0 282848 -10.237259 -10.237259 -8.4128972e-10 8.3999052e-09 1.2551203e-09 -1.2178895e-08 -10.237259 0 Loop time of 30.0289 on 1 procs for 1057 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2363500485 -10.2372594576 -10.2372594576 Force two-norm initial, final = 0.124515 2.82118e-09 Force max component initial, final = 0.121626 6.05951e-10 Final line search alpha, max atom move = 0.5 3.02976e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.145 | 29.145 | 29.145 | 0.0 | 97.06 Neigh | 0.1 | 0.1 | 0.1 | 0.0 | 0.33 Comm | 0.24607 | 0.24607 | 0.24607 | 0.0 | 0.82 Output | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.00 Modify | 0.0028529 | 0.0028529 | 0.0028529 | 0.0 | 0.01 Other | | 0.5342 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 1198.42 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 : 282848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282848 -10.229439 -10.229439 15.171868 -0.89344763 0.5626139 45.846436 -10.229439 0 282900 -10.230275 -10.230275 0.012534163 -0.23549815 0.77106882 -0.49796818 -10.230275 0 283000 -10.230306 -10.230306 0.11412481 0.1565802 0.15165853 0.034135693 -10.230306 0 283100 -10.230306 -10.230306 0.033863314 0.054488277 0.040107438 0.0069942263 -10.230306 0 283200 -10.230306 -10.230306 -0.026293864 -0.029463397 -0.014358395 -0.035059798 -10.230306 0 283300 -10.230306 -10.230306 -0.002472777 -0.019182864 0.00025454287 0.01150999 -10.230306 0 283400 -10.230306 -10.230306 -4.8877074e-05 0.00070849449 0.00021416618 -0.0010692919 -10.230306 0 283472 -10.230306 -10.230306 -7.8310975e-05 -8.4484974e-05 -2.3849101e-05 -0.00012659885 -10.230306 0 Loop time of 17.4988 on 1 procs for 624 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2294389444 -10.2303060896 -10.2303060896 Force two-norm initial, final = 0.122799 5.5722e-07 Force max component initial, final = 0.120007 3.31366e-07 Final line search alpha, max atom move = 1 3.31366e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.98 | 16.98 | 16.98 | 0.0 | 97.03 Neigh | 0.056796 | 0.056796 | 0.056796 | 0.0 | 0.32 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.86 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.3098 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138933 ave 138933 max 138933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138933 Ave neighs/atom = 1197.7 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 : 283472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283472 -10.223234 -10.223234 13.88998 -1.7053269 0.77130678 42.603959 -10.223234 0 283500 -10.223901 -10.223901 0.7711645 -0.21891043 -1.5456244 4.0780284 -10.223901 0 283600 -10.223973 -10.223973 0.15303792 0.016704835 0.41594457 0.026464358 -10.223973 0 283700 -10.223977 -10.223977 0.10780645 0.19464095 0.11457973 0.014198685 -10.223977 0 283800 -10.223977 -10.223977 -0.020738577 0.022749228 0.021843018 -0.10680798 -10.223977 0 283900 -10.223977 -10.223977 -0.0015570711 -0.034707933 0.019710362 0.010326358 -10.223977 0 284000 -10.223977 -10.223977 0.0014794283 0.020797014 -0.0094596971 -0.006899032 -10.223977 0 284100 -10.223977 -10.223977 -7.3677584e-05 -0.00028501055 6.9103266e-05 -5.1254696e-06 -10.223977 0 284137 -10.223977 -10.223977 -0.0005765211 -0.00062416145 -0.00024231977 -0.00086308209 -10.223977 0 Loop time of 18.4627 on 1 procs for 665 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 = -10.2232344707 -10.223977307 -10.223977307 Force two-norm initial, final = 0.11418 2.86589e-06 Force max component initial, final = 0.11158 2.26035e-06 Final line search alpha, max atom move = 1 2.26035e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 97.20 Neigh | 0.079647 | 0.079647 | 0.079647 | 0.0 | 0.43 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.81 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 0.2856 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 284137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284137 -10.217841 -10.217841 12.204477 -2.1239518 0.81338617 37.923995 -10.217841 0 284200 -10.218419 -10.218419 -1.1430943 -0.77349707 -0.45747005 -2.1983158 -10.218419 0 284300 -10.21843 -10.21843 0.018337544 0.037819301 0.033011747 -0.015818417 -10.21843 0 284400 -10.21843 -10.21843 0.043757445 0.10038566 -0.01245266 0.043339336 -10.21843 0 284500 -10.21843 -10.21843 -0.090011168 -0.078334235 -0.10513524 -0.086564027 -10.21843 0 284600 -10.21843 -10.21843 0.006115589 0.0035829845 0.009006862 0.0057569206 -10.21843 0 284700 -10.21843 -10.21843 -6.6365418e-05 -1.2445292e-05 -9.7097979e-05 -8.9552983e-05 -10.21843 0 284800 -10.21843 -10.21843 1.0267904e-05 -3.7098298e-06 2.4462251e-05 1.0051292e-05 -10.21843 0 284843 -10.21843 -10.21843 -4.8879683e-09 -3.0319301e-09 -1.7716378e-08 6.0844027e-09 -10.21843 0 Loop time of 21.1154 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.217841477 -10.2184303105 -10.2184303105 Force two-norm initial, final = 0.101713 1.26044e-08 Force max component initial, final = 0.099375 2.78992e-09 Final line search alpha, max atom move = 0.5 1.39496e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.466 | 20.466 | 20.466 | 0.0 | 96.92 Neigh | 0.07149 | 0.07149 | 0.07149 | 0.0 | 0.34 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.70 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.003109 | 0.003109 | 0.003109 | 0.0 | 0.01 Other | | 0.4264 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 1198.49 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 : 284843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284843 -10.213283 -10.213283 10.376695 -2.2195052 0.77301728 32.576573 -10.213283 0 284900 -10.213709 -10.213709 -0.27291634 -0.28580649 -0.33604584 -0.19689669 -10.213709 0 285000 -10.213713 -10.213713 -0.2007542 -0.17820687 -0.19050486 -0.23355086 -10.213713 0 285100 -10.213714 -10.213714 -0.29000204 -0.24268718 -0.23005719 -0.39726175 -10.213714 0 285200 -10.213717 -10.213717 -1.4271913 -1.8004973 -1.5823469 -0.89872959 -10.213717 0 285300 -10.21372 -10.21372 -0.015706028 -0.045248767 0.024808895 -0.026678211 -10.21372 0 285400 -10.21372 -10.21372 -0.0041148557 -0.0082288693 -0.0031223576 -0.00099334022 -10.21372 0 285500 -10.21372 -10.21372 -0.0028623247 -0.0018623889 -0.0037883902 -0.0029361951 -10.21372 0 285600 -10.21372 -10.21372 0.0013530354 0.002953831 -0.00018826889 0.0012935441 -10.21372 0 285700 -10.21372 -10.21372 0.00056939342 8.0775618e-05 0.0011549915 0.00047241316 -10.21372 0 285800 -10.21372 -10.21372 3.5019111e-06 6.4387079e-06 7.5359796e-07 3.3134276e-06 -10.21372 0 285900 -10.21372 -10.21372 -9.1549139e-11 1.028265e-07 1.4622329e-07 -2.4932444e-07 -10.21372 0 Loop time of 25.6454 on 1 procs for 1057 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2132834841 -10.213720252 -10.213720252 Force two-norm initial, final = 0.0874358 2.59379e-09 Force max component initial, final = 0.0854033 6.69944e-10 Final line search alpha, max atom move = 0.5 3.34972e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.016 | 25.016 | 25.016 | 0.0 | 97.55 Neigh | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.42 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 0.56 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0024834 | 0.0024834 | 0.0024834 | 0.0 | 0.01 Other | | 0.3735 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138994 ave 138994 max 138994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138994 Ave neighs/atom = 1198.22 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 : 285900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285900 -10.209546 -10.209546 8.5265501 -2.0949066 0.68243701 26.99212 -10.209546 0 286000 -10.209836 -10.209836 0.15074457 -0.37527465 0.41644485 0.4110635 -10.209836 0 286100 -10.209844 -10.209844 0.043950456 0.34237304 -0.090655798 -0.11986588 -10.209844 0 286200 -10.209846 -10.209846 0.23095802 0.29198951 0.39763226 0.0032522682 -10.209846 0 286300 -10.209848 -10.209848 0.1384782 0.12815132 0.33262608 -0.045342794 -10.209848 0 286400 -10.209848 -10.209848 0.0030871992 0.0025679318 -0.036223905 0.042917571 -10.209848 0 286500 -10.209848 -10.209848 0.0016174781 -0.0083481795 0.034040212 -0.020839598 -10.209848 0 286600 -10.209848 -10.209848 -0.003796626 0.0025851225 -0.010612309 -0.0033626913 -10.209848 0 286700 -10.209848 -10.209848 -0.0025133472 -0.0033920523 -0.00094457203 -0.0032034172 -10.209848 0 286800 -10.209848 -10.209848 0.0014328131 0.0021546204 0.0005063267 0.0016374922 -10.209848 0 286900 -10.209848 -10.209848 -0.00087133817 -0.00076330738 -0.00044812791 -0.0014025792 -10.209848 0 286955 -10.209848 -10.209848 -2.7658108e-05 5.8852473e-06 7.15858e-06 -9.6018152e-05 -10.209848 0 Loop time of 27.3189 on 1 procs for 1055 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2095455037 -10.2098481129 -10.2098481129 Force two-norm initial, final = 0.0724967 5.01358e-07 Force max component initial, final = 0.0707926 2.51828e-07 Final line search alpha, max atom move = 0.5 1.25914e-07 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.648 | 26.648 | 26.648 | 0.0 | 97.55 Neigh | 0.028179 | 0.028179 | 0.028179 | 0.0 | 0.10 Comm | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.72 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.01 Other | | 0.4435 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138947 ave 138947 max 138947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138947 Ave neighs/atom = 1197.82 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 : 286955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286955 -10.206598 -10.206598 6.691725 -1.8250462 0.54438461 21.355837 -10.206598 0 287000 -10.206782 -10.206782 -0.32742332 -0.62593335 1.2391358 -1.5954724 -10.206782 0 287100 -10.20679 -10.20679 0.12128431 -0.0092024757 0.21358793 0.15946747 -10.20679 0 287200 -10.20679 -10.20679 0.037953364 0.081399794 -0.018226645 0.050686943 -10.20679 0 287300 -10.20679 -10.20679 -0.0046273498 -0.027674785 0.022976339 -0.0091836039 -10.20679 0 287400 -10.20679 -10.20679 -0.029108404 -0.031902944 -0.031756879 -0.02366539 -10.20679 0 287500 -10.20679 -10.20679 -0.0022287827 -0.0032429114 -0.0010035902 -0.0024398464 -10.20679 0 287600 -10.20679 -10.20679 -3.2099851e-05 -6.8107622e-05 2.6324631e-05 -5.4516562e-05 -10.20679 0 287661 -10.20679 -10.20679 -7.9507095e-09 3.3366775e-08 3.1678046e-07 -3.7399937e-07 -10.20679 0 Loop time of 17.4242 on 1 procs for 706 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2065979344 -10.2067903593 -10.2067903593 Force two-norm initial, final = 0.0573994 3.35323e-08 Force max component initial, final = 0.0560302 8.02376e-09 Final line search alpha, max atom move = 0.5 4.01188e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.987 | 16.987 | 16.987 | 0.0 | 97.49 Neigh | 0.045113 | 0.045113 | 0.045113 | 0.0 | 0.26 Comm | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.74 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.01 Other | | 0.2601 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 1197.11 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 : 287661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287661 -10.204409 -10.204409 4.9452674 -1.4590069 0.4065245 15.888284 -10.204409 0 287700 -10.204511 -10.204511 -0.0098211405 -0.94870153 0.017345523 0.90189259 -10.204511 0 287800 -10.204514 -10.204514 -0.046745662 0.081534063 0.014058107 -0.23582916 -10.204514 0 287900 -10.204515 -10.204515 -0.010889683 -0.052317459 -0.072020149 0.091668559 -10.204515 0 288000 -10.204516 -10.204516 0.050995484 0.034622175 -0.0038363988 0.12220068 -10.204516 0 288100 -10.204517 -10.204517 -0.020610147 -0.023753319 -0.012378715 -0.025698408 -10.204517 0 288200 -10.204517 -10.204517 0.007016785 -0.0027842596 0.0093501474 0.014484467 -10.204517 0 288300 -10.204517 -10.204517 0.006575157 0.021200018 -3.3871491e-05 -0.001440675 -10.204517 0 288400 -10.204517 -10.204517 -0.00027313718 -0.00029366289 -0.00054296012 1.7211476e-05 -10.204517 0 288500 -10.204517 -10.204517 -3.7517772e-05 -3.2568158e-05 -3.7494087e-05 -4.2491072e-05 -10.204517 0 288507 -10.204517 -10.204517 4.1061914e-06 0.00015617287 2.6840022e-05 -0.00017069431 -10.204517 0 Loop time of 20.8758 on 1 procs for 846 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2044085959 -10.2045167861 -10.2045167861 Force two-norm initial, final = 0.0427292 6.28242e-07 Force max component initial, final = 0.0416972 4.47971e-07 Final line search alpha, max atom move = 1 4.47971e-07 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.366 | 20.366 | 20.366 | 0.0 | 97.56 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.10 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.69 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.01 Other | | 0.3416 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 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 : 288507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288507 -10.20295 -10.20295 3.2715531 -1.0024614 0.27206222 10.545058 -10.20295 0 288600 -10.202999 -10.202999 0.0571522 0.10371803 -0.12331313 0.1910517 -10.202999 0 288700 -10.202999 -10.202999 0.023079476 0.041699353 0.034343175 -0.0068040992 -10.202999 0 288800 -10.202999 -10.202999 0.0010381024 0.002025605 0.002542979 -0.0014542769 -10.202999 0 288900 -10.202999 -10.202999 0.00013722039 -6.1494908e-05 0.00036864824 0.00010450784 -10.202999 0 289000 -10.202999 -10.202999 0.00043634016 0.00015332059 0.00073750909 0.0004181908 -10.202999 0 289025 -10.202999 -10.202999 -0.00030255193 -9.2784406e-05 -0.00051836272 -0.00029650868 -10.202999 0 Loop time of 11.7023 on 1 procs for 518 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 = -10.2029504571 -10.2029994397 -10.2029994397 Force two-norm initial, final = 0.0283754 1.62323e-06 Force max component initial, final = 0.0276805 1.36087e-06 Final line search alpha, max atom move = 1 1.36087e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 97.24 Neigh | 0.026762 | 0.026762 | 0.026762 | 0.0 | 0.23 Comm | 0.069566 | 0.069566 | 0.069566 | 0.0 | 0.59 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.2248 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138876 ave 138876 max 138876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138876 Ave neighs/atom = 1197.21 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 : 289025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289025 -10.202204 -10.202204 1.6698088 -0.50017191 0.12105249 5.3885458 -10.202204 0 289100 -10.202216 -10.202216 -0.01642146 -0.14618133 0.2211336 -0.12421665 -10.202216 0 289200 -10.202217 -10.202217 0.025453327 0.044633697 -0.026578969 0.058305252 -10.202217 0 289300 -10.202217 -10.202217 0.03646113 0.043890471 0.015234205 0.050258714 -10.202217 0 289400 -10.202217 -10.202217 -0.0020826734 -0.0073646987 -0.0048510851 0.0059677635 -10.202217 0 289500 -10.202217 -10.202217 0.0099613837 0.010101562 0.0098327735 0.0099498152 -10.202217 0 289600 -10.202217 -10.202217 -0.0013422202 0.0020501604 0.0032247353 -0.0093015564 -10.202217 0 289700 -10.202217 -10.202217 -0.0029894883 -0.0054039912 -0.0007720571 -0.0027924166 -10.202217 0 289792 -10.202217 -10.202217 -4.9488584e-05 -0.0001901348 -8.8925983e-05 0.00013059503 -10.202217 0 Loop time of 18.4091 on 1 procs for 767 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 = -10.2022035258 -10.2022171937 -10.2022171937 Force two-norm initial, final = 0.0145109 7.44081e-07 Force max component initial, final = 0.0141469 4.99213e-07 Final line search alpha, max atom move = 1 4.99213e-07 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18 | 18 | 18 | 0.0 | 97.78 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 0.06 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.60 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.01 Other | | 0.2866 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138851 ave 138851 max 138851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138851 Ave neighs/atom = 1196.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289792 -10.202158 -10.202158 0.1139732 -0.041063044 -0.009309038 0.39229169 -10.202158 0 289800 -10.202159 -10.202159 0.023541362 -0.020347419 0.041516773 0.049454732 -10.202159 0 289900 -10.202159 -10.202159 0.011743453 0.016139312 0.0059509609 0.013140085 -10.202159 0 290000 -10.202159 -10.202159 -0.00030764553 -0.0062274731 0.0055962979 -0.00029176148 -10.202159 0 290100 -10.202159 -10.202159 -0.010017353 -0.008170395 -0.014390697 -0.0074909662 -10.202159 0 290200 -10.202159 -10.202159 0.0040994322 0.0108853 0.00035902968 0.0010539673 -10.202159 0 290232 -10.202159 -10.202159 -0.00021595021 -0.00020561613 -0.00037919064 -6.3043865e-05 -10.202159 0 Loop time of 10.7848 on 1 procs for 440 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 = -10.202157988 -10.202158923 -10.202158923 Force two-norm initial, final = 0.00128381 1.27357e-06 Force max component initial, final = 0.00102999 9.95593e-07 Final line search alpha, max atom move = 1 9.95593e-07 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.473 | 10.473 | 10.473 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086949 | 0.086949 | 0.086949 | 0.0 | 0.81 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.01 Other | | 0.2236 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 1196.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290232 -10.202814 -10.202814 -1.3615115 0.46016649 -0.11719238 -4.4275086 -10.202814 0 290300 -10.202823 -10.202823 -0.19424619 -0.12630952 -0.21192197 -0.24450709 -10.202823 0 290400 -10.202823 -10.202823 -0.02631519 0.00076022552 0.033186424 -0.11289222 -10.202823 0 290500 -10.202823 -10.202823 0.011893754 0.029531915 0.02350044 -0.017351092 -10.202823 0 290600 -10.202823 -10.202823 0.022326051 0.02030074 0.053880471 -0.0072030568 -10.202823 0 290700 -10.202823 -10.202823 -0.00033033113 0.00019589333 0.0014764225 -0.0026633093 -10.202823 0 290800 -10.202823 -10.202823 -0.00040349415 -0.00042926902 -0.00010090558 -0.00068030785 -10.202823 0 290900 -10.202823 -10.202823 -4.609417e-05 -0.00011367205 -3.2836199e-05 8.2257368e-06 -10.202823 0 290943 -10.202823 -10.202823 1.9139665e-08 -4.2594683e-06 2.1825592e-06 2.134328e-06 -10.202823 0 Loop time of 17.3782 on 1 procs for 711 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2028135355 -10.2028234022 -10.2028234022 Force two-norm initial, final = 0.0119433 2.02324e-08 Force max component initial, final = 0.0116247 1.11828e-08 Final line search alpha, max atom move = 0.5 5.59138e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 97.57 Neigh | 0.004853 | 0.004853 | 0.004853 | 0.0 | 0.03 Comm | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.79 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 0.2777 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138748 ave 138748 max 138748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138748 Ave neighs/atom = 1196.1 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290943 -10.20418 -10.20418 -2.8671939 0.88057693 -0.26739009 -9.2147685 -10.20418 0 291000 -10.204219 -10.204219 -0.37930366 -0.42464939 -0.2768604 -0.43640119 -10.204219 0 291100 -10.20422 -10.20422 -0.057691024 -0.12017288 -0.12690134 0.074001151 -10.20422 0 291200 -10.20422 -10.20422 -0.032237659 -0.018327788 -0.094530565 0.016145375 -10.20422 0 291300 -10.204221 -10.204221 -0.0022402277 -0.049656784 -0.019348653 0.062284754 -10.204221 0 291400 -10.204221 -10.204221 0.0048540974 0.0075808519 0.0074756309 -0.00049419056 -10.204221 0 291500 -10.204221 -10.204221 0.0011483103 -0.00048636527 0.0020295529 0.0019017433 -10.204221 0 291600 -10.204221 -10.204221 4.6193884e-05 9.3253442e-05 4.4606669e-05 7.215424e-07 -10.204221 0 291649 -10.204221 -10.204221 -2.2149658e-09 -1.3812933e-07 8.2547255e-08 4.8937181e-08 -10.204221 0 Loop time of 13.8163 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2041803476 -10.2042205544 -10.2042205544 Force two-norm initial, final = 0.0247978 1.29767e-08 Force max component initial, final = 0.0241925 3.23598e-09 Final line search alpha, max atom move = 0.5 1.61799e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 97.42 Neigh | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.11 Comm | 0.094185 | 0.094185 | 0.094185 | 0.0 | 0.68 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0032723 | 0.0032723 | 0.0032723 | 0.0 | 0.02 Other | | 0.2437 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291649 -10.206278 -10.206278 -4.3232897 1.2707246 -0.37905313 -13.86154 -10.206278 0 291700 -10.206366 -10.206366 2.3581946 2.1613517 3.7746089 1.1386232 -10.206366 0 291800 -10.206369 -10.206369 0.066319129 0.057062559 0.12151222 0.02038261 -10.206369 0 291900 -10.20637 -10.20637 -0.0062796779 0.00073932634 -0.010677613 -0.0089007468 -10.20637 0 292000 -10.20637 -10.20637 -0.00021521219 -0.0003590246 -9.6631255e-05 -0.00018998071 -10.20637 0 292100 -10.20637 -10.20637 3.0156263e-05 -1.114905e-06 1.1153074e-05 8.043062e-05 -10.20637 0 292200 -10.20637 -10.20637 -6.3484082e-06 -5.5395837e-05 -0.00010170763 0.00013805825 -10.20637 0 292300 -10.20637 -10.20637 -6.839731e-06 -7.4786915e-06 -9.5511537e-06 -3.4893478e-06 -10.20637 0 292400 -10.20637 -10.20637 -1.5164419e-06 -1.4537689e-06 -1.2540481e-07 -2.9701521e-06 -10.20637 0 292500 -10.20637 -10.20637 -1.6257147e-07 -2.702545e-07 -1.6479943e-08 -2.0097996e-07 -10.20637 0 292600 -10.20637 -10.20637 6.488143e-09 9.7242485e-09 5.424349e-09 4.3158315e-09 -10.20637 0 292700 -10.20637 -10.20637 -1.2069925e-09 1.6294772e-12 -3.2239476e-09 -3.9865938e-10 -10.20637 0 292792 -10.20637 -10.20637 -1.5661533e-09 -3.2200098e-09 1.6875993e-09 -3.1660494e-09 -10.20637 0 Loop time of 23.6708 on 1 procs for 1143 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 = -10.2062777321 -10.2063695376 -10.2063695376 Force two-norm initial, final = 0.03728 1.26754e-11 Force max component initial, final = 0.0363872 8.45078e-12 Final line search alpha, max atom move = 1 8.45078e-12 Iterations, force evaluations = 1143 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.125 | 23.125 | 23.125 | 0.0 | 97.69 Neigh | 0.028043 | 0.028043 | 0.028043 | 0.0 | 0.12 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.63 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.0027938 | 0.0027938 | 0.0027938 | 0.0 | 0.01 Other | | 0.3643 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 292792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292792 -10.209133 -10.209133 -5.7654895 1.5816498 -0.48084318 -18.397275 -10.209133 0 292800 -10.209244 -10.209244 2.1244884 0.94162831 1.0658449 4.365992 -10.209244 0 292900 -10.209294 -10.209294 -0.63139623 -0.82252259 -0.26328758 -0.80837853 -10.209294 0 293000 -10.209296 -10.209296 -0.1234395 -0.10137242 -0.33004748 0.061101392 -10.209296 0 293100 -10.209297 -10.209297 0.024103375 0.28734725 0.02693841 -0.24197554 -10.209297 0 293200 -10.209298 -10.209298 -0.0032761064 -0.0091526389 -0.01341099 0.012735309 -10.209298 0 293300 -10.209298 -10.209298 -0.00022756723 -0.0021473221 -0.0030999634 0.0045645837 -10.209298 0 293400 -10.209298 -10.209298 -0.00014047928 -4.1424564e-05 -0.00014789074 -0.00023212254 -10.209298 0 293500 -10.209298 -10.209298 4.5613918e-06 2.9498469e-05 3.015186e-05 -4.5966154e-05 -10.209298 0 293505 -10.209298 -10.209298 9.8512137e-06 1.4149698e-05 -1.2987593e-06 1.6702702e-05 -10.209298 0 Loop time of 16.5159 on 1 procs for 713 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 = -10.2091332261 -10.209297803 -10.209297803 Force two-norm initial, final = 0.0494505 5.89138e-08 Force max component initial, final = 0.0482837 4.38363e-08 Final line search alpha, max atom move = 1 4.38363e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.116 | 16.116 | 16.116 | 0.0 | 97.58 Neigh | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.13 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.68 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.01 Other | | 0.2645 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138858 ave 138858 max 138858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138858 Ave neighs/atom = 1197.05 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 : 293505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293505 -10.212777 -10.212777 -7.2173777 1.7583218 -0.57931927 -22.831136 -10.212777 0 293600 -10.213031 -10.213031 -0.51920742 -0.64140505 -0.43041464 -0.48580258 -10.213031 0 293700 -10.213035 -10.213035 0.013071853 -0.056980004 0.39554643 -0.29935086 -10.213035 0 293800 -10.213036 -10.213036 -0.010215205 -0.019550729 0.040998126 -0.052093012 -10.213036 0 293900 -10.213036 -10.213036 0.033806498 0.080778391 0.061465937 -0.040824833 -10.213036 0 294000 -10.213036 -10.213036 -0.00021033044 0.0009549457 0.00059703884 -0.0021829759 -10.213036 0 294100 -10.213036 -10.213036 -0.0015788552 -0.00051692137 1.5107609e-05 -0.0042347518 -10.213036 0 294200 -10.213036 -10.213036 -0.00047829551 -0.00039537306 -8.1587389e-05 -0.00095792608 -10.213036 0 294209 -10.213036 -10.213036 -4.4139228e-05 -8.8565125e-06 -4.5525023e-06 -0.00011900867 -10.213036 0 Loop time of 16.923 on 1 procs for 704 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.212777056 -10.2130356318 -10.2130356318 Force two-norm initial, final = 0.0613212 4.35704e-07 Force max component initial, final = 0.0599039 3.12253e-07 Final line search alpha, max atom move = 0.5 1.56127e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.496 | 16.496 | 16.496 | 0.0 | 97.48 Neigh | 0.051836 | 0.051836 | 0.051836 | 0.0 | 0.31 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.61 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.01 Other | | 0.2697 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138964 ave 138964 max 138964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138964 Ave neighs/atom = 1197.97 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 : 294209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294209 -10.217237 -10.217237 -8.6393774 1.8143653 -0.66266561 -27.069832 -10.217237 0 294300 -10.217604 -10.217604 -0.46753593 -0.69961832 -0.028505526 -0.67448394 -10.217604 0 294400 -10.217607 -10.217607 0.0037908756 -0.0086017634 -0.11735538 0.13732977 -10.217607 0 294500 -10.217608 -10.217608 0.18419406 0.28991666 0.2192937 0.043371813 -10.217608 0 294600 -10.217608 -10.217608 0.016010151 0.016282963 0.02092071 0.010826779 -10.217608 0 294700 -10.217608 -10.217608 -0.0039378492 -0.003284441 -0.01480826 0.0062791536 -10.217608 0 294800 -10.217608 -10.217608 -0.00039981861 0.00065968852 -0.00053102162 -0.0013281227 -10.217608 0 294900 -10.217608 -10.217608 0.00012728401 0.00018383248 1.2078373e-05 0.00018594119 -10.217608 0 294925 -10.217608 -10.217608 -9.2048426e-07 -1.7237332e-06 1.3519136e-07 -1.172911e-06 -10.217608 0 Loop time of 16.0948 on 1 procs for 716 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.21723689 -10.2176083558 -10.2176083558 Force two-norm initial, final = 0.0726533 3.42534e-08 Force max component initial, final = 0.0710009 6.20652e-09 Final line search alpha, max atom move = 0.5 3.10326e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 97.64 Neigh | 0.045718 | 0.045718 | 0.045718 | 0.0 | 0.28 Comm | 0.099447 | 0.099447 | 0.099447 | 0.0 | 0.62 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 0.2329 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138977 ave 138977 max 138977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138977 Ave neighs/atom = 1198.08 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 : 294925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294925 -10.222522 -10.222522 -10.008337 1.6981354 -0.69726324 -31.025884 -10.222522 0 295000 -10.223013 -10.223013 0.029986759 -0.18973758 1.0501144 -0.77041653 -10.223013 0 295100 -10.22302 -10.22302 -0.013131064 -0.020748522 -0.01716855 -0.0014761194 -10.22302 0 295200 -10.22302 -10.22302 -0.02142265 -0.032681059 -0.024119216 -0.007467676 -10.22302 0 295300 -10.22302 -10.22302 0.0010575987 0.001729504 0.00095876905 0.00048452306 -10.22302 0 295400 -10.22302 -10.22302 0.00029775696 -0.00042115833 0.00094757716 0.00036685206 -10.22302 0 295500 -10.22302 -10.22302 0.00011816399 0.00081027493 -0.00090157281 0.00044578984 -10.22302 0 295600 -10.22302 -10.22302 0.00045819517 0.0005887749 -0.00013032082 0.00091613144 -10.22302 0 295629 -10.22302 -10.22302 1.2492722e-05 3.761399e-05 -1.6554876e-05 1.6419053e-05 -10.22302 0 Loop time of 17.3585 on 1 procs for 704 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.222521929 -10.2230203674 -10.2230203674 Force two-norm initial, final = 0.0832047 2.8129e-07 Force max component initial, final = 0.0813439 9.85639e-08 Final line search alpha, max atom move = 0.5 4.9282e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.834 | 16.834 | 16.834 | 0.0 | 96.98 Neigh | 0.065413 | 0.065413 | 0.065413 | 0.0 | 0.38 Comm | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.93 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.01 Other | | 0.2949 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 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 : 295629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295629 -10.228601 -10.228601 -11.216654 1.4143777 -0.65092955 -34.413411 -10.228601 0 295700 -10.229223 -10.229223 1.5202498 0.69637049 0.25515266 3.6092261 -10.229223 0 295800 -10.229228 -10.229228 -0.03689837 -0.0050908019 -0.012395836 -0.093208473 -10.229228 0 295900 -10.229228 -10.229228 -0.056381998 -0.1185207 0.068317481 -0.11894277 -10.229228 0 296000 -10.229228 -10.229228 0.0055158867 -0.0058731045 -0.012754384 0.035175149 -10.229228 0 296100 -10.229228 -10.229228 -0.0019622245 -0.016758601 -0.0018669244 0.012738852 -10.229228 0 296200 -10.229228 -10.229228 -5.6278922e-05 -5.3592548e-05 -9.4902407e-05 -2.034181e-05 -10.229228 0 296279 -10.229228 -10.229228 -3.4721336e-05 -4.1160373e-05 -2.5085583e-05 -3.7918051e-05 -10.229228 0 Loop time of 13.2452 on 1 procs for 650 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 = -10.2286008741 -10.2292281467 -10.2292281467 Force two-norm initial, final = 0.0922265 1.76079e-07 Force max component initial, final = 0.0901831 1.07799e-07 Final line search alpha, max atom move = 1 1.07799e-07 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 97.08 Neigh | 0.054652 | 0.054652 | 0.054652 | 0.0 | 0.41 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.87 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.2142 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138916 ave 138916 max 138916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138916 Ave neighs/atom = 1197.55 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 : 296279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296279 -10.23536 -10.23536 -12.169234 0.82587609 -0.50186541 -36.831713 -10.23536 0 296300 -10.235995 -10.235995 -2.6018551 -5.6484358 3.3728831 -5.5300127 -10.235995 0 296400 -10.236082 -10.236082 -0.45615042 -0.42491353 -1.0766253 0.13308752 -10.236082 0 296500 -10.236087 -10.236087 0.06861175 -0.083726432 0.44111407 -0.15155239 -10.236087 0 296600 -10.236093 -10.236093 -0.14269047 0.0977659 -0.4026007 -0.1232366 -10.236093 0 296700 -10.236095 -10.236095 0.05916245 0.13210058 0.007073644 0.038313122 -10.236095 0 296800 -10.236095 -10.236095 -0.0065001223 0.032523869 -0.013241855 -0.038782381 -10.236095 0 296900 -10.236095 -10.236095 0.0059143889 0.0082670696 0.0051448071 0.0043312899 -10.236095 0 297000 -10.236095 -10.236095 -0.00067713406 0.0010395511 -0.00090350158 -0.0021674517 -10.236095 0 297100 -10.236095 -10.236095 0.0020172953 0.0017155776 0.0019228875 0.0024134208 -10.236095 0 297200 -10.236095 -10.236095 -0.0011746414 -0.0029526049 -0.0006085212 3.7201901e-05 -10.236095 0 297300 -10.236095 -10.236095 -0.0001733791 0.00092150243 -0.00024541466 -0.0011962251 -10.236095 0 297342 -10.236095 -10.236095 1.0520109e-05 1.1281365e-05 9.2160438e-06 1.1062918e-05 -10.236095 0 Loop time of 25.5836 on 1 procs for 1063 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2353595868 -10.2360947292 -10.2360947292 Force two-norm initial, final = 0.0986495 2.1474e-07 Force max component initial, final = 0.0964709 4.29703e-08 Final line search alpha, max atom move = 0.5 2.14851e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.904 | 24.904 | 24.904 | 0.0 | 97.34 Neigh | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.60 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.61 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.00 Modify | 0.0028055 | 0.0028055 | 0.0028055 | 0.0 | 0.01 Other | | 0.3662 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 1197.78 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 : 297342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297342 -10.24254 -10.24254 -12.651485 -0.096204576 -0.15318057 -37.70507 -10.24254 0 297400 -10.2433 -10.2433 -0.44545103 0.06769775 0.86034787 -2.2643987 -10.2433 0 297500 -10.243325 -10.243325 0.012267828 -0.081366145 0.071272785 0.046896844 -10.243325 0 297600 -10.243325 -10.243325 -0.043883112 -0.19622706 0.092035202 -0.027457475 -10.243325 0 297700 -10.243325 -10.243325 -0.028804138 -0.045531323 -0.022608278 -0.018272813 -10.243325 0 297800 -10.243325 -10.243325 0.019130392 0.030804132 0.016661918 0.0099251274 -10.243325 0 297900 -10.243325 -10.243325 -0.010601262 -0.016775866 -0.011770138 -0.0032577805 -10.243325 0 298000 -10.243325 -10.243325 0.00086316803 0.0012744241 0.0013547287 -3.9648776e-05 -10.243325 0 298034 -10.243325 -10.243325 0.00012172369 0.00017091759 0.00018374253 1.0510952e-05 -10.243325 0 Loop time of 16.7687 on 1 procs for 692 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 = -10.2425404105 -10.2433247454 -10.2433247454 Force two-norm initial, final = 0.100961 7.13608e-07 Force max component initial, final = 0.0987049 4.80767e-07 Final line search alpha, max atom move = 1 4.80767e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.278 | 16.278 | 16.278 | 0.0 | 97.07 Neigh | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.62 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.62 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 0.2805 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139151 ave 139151 max 139151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139151 Ave neighs/atom = 1199.58 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 : 298034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298034 -10.24966 -10.24966 -12.272666 -1.3296546 0.49883636 -35.987181 -10.24966 0 298100 -10.250366 -10.250366 2.234044 1.2601424 3.8739811 1.5680086 -10.250366 0 298200 -10.250386 -10.250386 0.077746125 0.05690576 0.13273704 0.043595577 -10.250386 0 298300 -10.250386 -10.250386 -0.010703895 -0.0055753572 -0.0049989042 -0.021537424 -10.250386 0 298400 -10.250386 -10.250386 0.00146021 0.017635454 0.0037921287 -0.017046953 -10.250386 0 298500 -10.250386 -10.250386 0.0032403155 0.010474091 0.0093965681 -0.010149712 -10.250386 0 298600 -10.250386 -10.250386 9.3692368e-05 8.9431555e-05 0.00017853941 1.3106138e-05 -10.250386 0 298700 -10.250386 -10.250386 1.2257297e-05 1.5214553e-06 1.2008121e-05 2.3242316e-05 -10.250386 0 298709 -10.250386 -10.250386 -1.0258644e-05 -1.1314992e-05 -7.9137458e-06 -1.1547194e-05 -10.250386 0 Loop time of 15.7968 on 1 procs for 675 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 = -10.2496595425 -10.2503857239 -10.2503857239 Force two-norm initial, final = 0.0964507 5.0427e-08 Force max component initial, final = 0.0941563 3.02144e-08 Final line search alpha, max atom move = 1 3.02144e-08 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 97.26 Neigh | 0.070731 | 0.070731 | 0.070731 | 0.0 | 0.45 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.70 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.01 Other | | 0.2497 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139239 ave 139239 max 139239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139239 Ave neighs/atom = 1200.34 Neighbor list builds = 29 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 : 298709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298709 -10.255951 -10.255951 -10.685119 -2.8322361 1.5204106 -30.743531 -10.255951 0 298800 -10.25648 -10.25648 -0.047276855 0.13768991 -0.019530816 -0.25998965 -10.25648 0 298900 -10.256483 -10.256483 0.19347875 0.22338042 0.15426598 0.20278985 -10.256483 0 299000 -10.256484 -10.256484 -0.093708591 -0.18021149 -0.17388473 0.072970449 -10.256484 0 299100 -10.256484 -10.256484 -0.0030237267 0.00070674482 -0.0086187366 -0.0011591882 -10.256484 0 299200 -10.256484 -10.256484 0.0070405525 0.015590312 -0.00027769288 0.005809038 -10.256484 0 299276 -10.256484 -10.256484 -5.8712773e-05 -1.6902264e-05 -5.9525519e-05 -9.9710537e-05 -10.256484 0 Loop time of 13.3231 on 1 procs for 567 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 = -10.2559507173 -10.2564840224 -10.2564840224 Force two-norm initial, final = 0.0827859 4.43488e-07 Force max component initial, final = 0.080396 2.60771e-07 Final line search alpha, max atom move = 1 2.60771e-07 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 97.25 Neigh | 0.064282 | 0.064282 | 0.064282 | 0.0 | 0.48 Comm | 0.097568 | 0.097568 | 0.097568 | 0.0 | 0.73 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.2024 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139301 ave 139301 max 139301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139301 Ave neighs/atom = 1200.87 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 : 299276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299276 -10.260443 -10.260443 -7.5947893 -4.3876015 2.956179 -21.352945 -10.260443 0 299300 -10.260672 -10.260672 -0.58890262 -1.2845652 -0.51499441 0.032851755 -10.260672 0 299400 -10.2607 -10.2607 -0.089860259 -0.16126561 -0.044114091 -0.064201078 -10.2607 0 299500 -10.260701 -10.260701 -0.0285815 0.035685721 0.022052581 -0.1434828 -10.260701 0 299600 -10.260701 -10.260701 -0.0076671952 0.045784942 -0.045947259 -0.022839268 -10.260701 0 299700 -10.260701 -10.260701 0.0040914202 -0.012207648 0.010597266 0.013884643 -10.260701 0 299800 -10.260701 -10.260701 -0.00030249919 -0.00077074041 0.002318751 -0.0024555082 -10.260701 0 299900 -10.260701 -10.260701 6.8857768e-05 0.00023696729 -0.00031035825 0.00027996426 -10.260701 0 299982 -10.260701 -10.260701 3.6150007e-09 2.2067084e-08 -3.9289083e-10 -1.0829191e-08 -10.260701 0 Loop time of 15.1565 on 1 procs for 706 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2604433164 -10.2607012405 -10.2607012405 Force two-norm initial, final = 0.058879 1.38025e-08 Force max component initial, final = 0.0558157 3.4987e-09 Final line search alpha, max atom move = 0.5 1.74935e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.71 | 14.71 | 14.71 | 0.0 | 97.06 Neigh | 0.073274 | 0.073274 | 0.073274 | 0.0 | 0.48 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.78 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 0.2522 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139421 ave 139421 max 139421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139421 Ave neighs/atom = 1201.91 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 : 299982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299982 -10.262316 -10.262316 -3.1411748 -5.6642776 4.6311854 -8.3904324 -10.262316 0 300000 -10.262356 -10.262356 -0.2474339 -0.66889211 0.0026335173 -0.076043115 -10.262356 0 300100 -10.262362 -10.262362 -0.19731117 0.11659787 -0.35204466 -0.35648673 -10.262362 0 300200 -10.262364 -10.262364 0.13323485 0.015782683 0.10284456 0.28107731 -10.262364 0 300300 -10.262364 -10.262364 -0.0082566712 -0.024753237 0.077935152 -0.077951929 -10.262364 0 300400 -10.262364 -10.262364 -0.013158279 0.0040412625 -0.023422326 -0.020093775 -10.262364 0 300500 -10.262364 -10.262364 -0.0075412574 -0.013014044 -0.00411649 -0.0054932382 -10.262364 0 300600 -10.262364 -10.262364 -0.010318555 -0.020313129 0.0028238049 -0.013466341 -10.262364 0 300700 -10.262364 -10.262364 0.0072568842 -0.0077381936 0.00059482053 0.028914026 -10.262364 0 300800 -10.262364 -10.262364 0.0062741146 0.014829499 0.0082899747 -0.0042971299 -10.262364 0 300900 -10.262364 -10.262364 -0.00067452095 -0.00058115455 -0.00031507865 -0.0011273296 -10.262364 0 301000 -10.262364 -10.262364 -0.00020796591 -0.00052031538 -0.00040313123 0.00029954889 -10.262364 0 301039 -10.262364 -10.262364 -2.0860062e-06 -4.8982404e-06 3.2117301e-06 -4.5715082e-06 -10.262364 0 Loop time of 21.0048 on 1 procs for 1057 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2623162675 -10.2623640422 -10.2623640422 Force two-norm initial, final = 0.0296057 5.57705e-07 Force max component initial, final = 0.0219261 1.17189e-07 Final line search alpha, max atom move = 0.5 5.85944e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.373 | 20.373 | 20.373 | 0.0 | 96.99 Neigh | 0.030425 | 0.030425 | 0.030425 | 0.0 | 0.14 Comm | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.76 Output | 0.0055568 | 0.0055568 | 0.0055568 | 0.0 | 0.03 Modify | 0.019146 | 0.019146 | 0.019146 | 0.0 | 0.09 Other | | 0.4169 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139477 ave 139477 max 139477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139477 Ave neighs/atom = 1202.39 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 : 301039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301039 -10.2614 -10.2614 1.6875462 -6.4379278 6.1195625 5.3810038 -10.2614 0 301100 -10.261424 -10.261424 -0.012626762 -0.070322372 -0.081355092 0.11379718 -10.261424 0 301200 -10.261425 -10.261425 -0.0047214841 -0.082962541 -0.088822138 0.15762023 -10.261425 0 301300 -10.261425 -10.261425 -0.013395249 -0.027165723 -0.028176417 0.015156394 -10.261425 0 301400 -10.261425 -10.261425 -0.001476078 -0.0020767746 -0.0029290874 0.00057762808 -10.261425 0 301500 -10.261425 -10.261425 0.0029957768 -0.001299794 0.0064167646 0.0038703598 -10.261425 0 301596 -10.261425 -10.261425 6.7617285e-05 -0.00046584615 0.00021602002 0.00045267799 -10.261425 0 Loop time of 10.1513 on 1 procs for 557 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2614004683 -10.2614248475 -10.2614248475 Force two-norm initial, final = 0.0274137 1.97802e-06 Force max component initial, final = 0.0168219 1.21751e-06 Final line search alpha, max atom move = 1 1.21751e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9335 | 9.9335 | 9.9335 | 0.0 | 97.85 Neigh | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 0.04 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 0.59 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.01 Other | | 0.1525 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139489 ave 139489 max 139489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139489 Ave neighs/atom = 1202.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301596 -10.258332 -10.258332 5.7126097 -6.5782859 6.9906304 16.725485 -10.258332 0 301600 -10.258353 -10.258353 -9.516313 -15.602791 -14.091048 1.1448998 -10.258353 0 301700 -10.25847 -10.25847 0.42307711 0.78610958 0.34615868 0.13696307 -10.25847 0 301800 -10.258474 -10.258474 0.16784059 0.41031861 0.31621373 -0.22301058 -10.258474 0 301900 -10.258475 -10.258475 0.028527526 -0.038171736 0.16358243 -0.03982812 -10.258475 0 302000 -10.258475 -10.258475 -0.059229691 -0.031836222 -0.071898883 -0.073953969 -10.258475 0 302100 -10.258475 -10.258475 0.026245024 0.071080309 0.035293276 -0.027638515 -10.258475 0 302200 -10.258475 -10.258475 -0.0015594521 -0.015204591 0.00020044601 0.010325789 -10.258475 0 302300 -10.258475 -10.258475 0.00082144219 0.020954448 0.0050670128 -0.023557134 -10.258475 0 302400 -10.258475 -10.258475 -0.0014733758 -0.0028626147 0.0011470785 -0.0027045912 -10.258475 0 302500 -10.258475 -10.258475 0.0018407731 0.002741342 0.00079479047 0.0019861868 -10.258475 0 302600 -10.258475 -10.258475 -4.2550831e-05 -6.8849958e-05 -4.4039043e-05 -1.4763491e-05 -10.258475 0 302653 -10.258475 -10.258475 -2.3982992e-09 9.7231277e-08 -1.8388833e-07 7.9462156e-08 -10.258475 0 Loop time of 21.0756 on 1 procs for 1057 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.258332187 -10.2584751685 -10.2584751685 Force two-norm initial, final = 0.0513834 1.29641e-08 Force max component initial, final = 0.0437051 2.81503e-09 Final line search alpha, max atom move = 0.5 1.40751e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.614 | 20.614 | 20.614 | 0.0 | 97.81 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.10 Comm | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.58 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.01 Other | | 0.3147 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 302653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302653 -10.254589 -10.254589 7.4052526 1.535401 -0.14342787 20.823785 -10.254589 0 302700 -10.254789 -10.254789 -0.34856071 -0.39884978 -0.32486265 -0.3219697 -10.254789 0 302800 -10.254795 -10.254795 0.31470421 0.43061 0.18208671 0.33141592 -10.254795 0 302900 -10.254796 -10.254796 0.014420587 0.093920887 -0.03853611 -0.012123015 -10.254796 0 303000 -10.254796 -10.254796 -0.033095071 -0.033886631 -0.035205025 -0.030193558 -10.254796 0 303100 -10.254796 -10.254796 0.00032532438 0.0017940298 0.0027967805 -0.0036148372 -10.254796 0 303200 -10.254796 -10.254796 0.00095547035 0.0021521415 0.0018664801 -0.0011522106 -10.254796 0 303264 -10.254796 -10.254796 0.0001216522 0.00015977263 0.00012777926 7.7404703e-05 -10.254796 0 Loop time of 18.3817 on 1 procs for 611 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 = -10.2545889591 -10.2547957882 -10.2547957882 Force two-norm initial, final = 0.055939 6.75552e-07 Force max component initial, final = 0.0544246 4.17686e-07 Final line search alpha, max atom move = 1 4.17686e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.034 | 18.034 | 18.034 | 0.0 | 98.11 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 0.13 Comm | 0.097709 | 0.097709 | 0.097709 | 0.0 | 0.53 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.2236 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139313 ave 139313 max 139313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139313 Ave neighs/atom = 1200.97 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 : 303264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303264 -10.249956 -10.249956 9.094729 -5.5444366 6.2400194 26.588604 -10.249956 0 303300 -10.250264 -10.250264 2.367613 0.49687271 2.0718074 4.534159 -10.250264 0 303400 -10.250284 -10.250284 -0.18634048 -0.26263812 -0.15350392 -0.14287941 -10.250284 0 303500 -10.250284 -10.250284 -0.013254277 -0.042714396 0.030345449 -0.027393883 -10.250284 0 303600 -10.250285 -10.250285 -0.019674175 -0.058883474 -0.0054764009 0.00533735 -10.250285 0 303700 -10.250285 -10.250285 0.00072819908 0.0043443966 -0.0024379296 0.0002781302 -10.250285 0 303800 -10.250285 -10.250285 -0.00062209151 -0.0011561426 1.8104449e-06 -0.00071194236 -10.250285 0 303900 -10.250285 -10.250285 -0.00014906129 -0.00070718179 -0.0004291752 0.00068917312 -10.250285 0 303971 -10.250285 -10.250285 1.7182135e-08 1.5100034e-07 2.9128601e-07 -3.9073995e-07 -10.250285 0 Loop time of 19.4951 on 1 procs for 707 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2499562319 -10.2502847475 -10.2502847475 Force two-norm initial, final = 0.0745017 1.8175e-08 Force max component initial, final = 0.0695087 3.95624e-09 Final line search alpha, max atom move = 0.5 1.97812e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 97.49 Neigh | 0.091487 | 0.091487 | 0.091487 | 0.0 | 0.47 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.57 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.01 Other | | 0.2847 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139473 ave 139473 max 139473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139473 Ave neighs/atom = 1202.35 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 : 303971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303971 -10.245272 -10.245272 9.5507739 -5.0362715 5.7496904 27.938903 -10.245272 0 304000 -10.245598 -10.245598 0.012149388 0.11670186 -0.44241901 0.36216531 -10.245598 0 304100 -10.245624 -10.245624 0.23192929 0.47592419 0.20512702 0.01473665 -10.245624 0 304200 -10.245625 -10.245625 -0.04544605 0.031552265 -0.10692298 -0.060967432 -10.245625 0 304300 -10.245625 -10.245625 0.035376887 0.033708679 0.023468887 0.048953095 -10.245625 0 304400 -10.245625 -10.245625 0.00017389282 -0.0036511287 -0.0031648642 0.0073376713 -10.245625 0 304500 -10.245625 -10.245625 -0.0040785929 -0.0047298163 -0.0059152124 -0.0015907499 -10.245625 0 304598 -10.245625 -10.245625 0.0009170186 0.00085124343 0.00061943244 0.0012803799 -10.245625 0 Loop time of 17.7001 on 1 procs for 627 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 = -10.2452715941 -10.2456251556 -10.2456251556 Force two-norm initial, final = 0.0774585 4.36535e-06 Force max component initial, final = 0.0730614 3.34806e-06 Final line search alpha, max atom move = 1 3.34806e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 97.82 Neigh | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.20 Comm | 0.08622 | 0.08622 | 0.08622 | 0.0 | 0.49 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.2621 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139329 ave 139329 max 139329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139329 Ave neighs/atom = 1201.11 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 : 304598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304598 -10.240983 -10.240983 8.9443778 -4.3918021 4.9751739 26.249762 -10.240983 0 304600 -10.241002 -10.241002 -0.14235393 1.7987186 1.1995183 -3.4252986 -10.241002 0 304700 -10.241285 -10.241285 -0.39310604 -0.72689066 0.10174497 -0.55417243 -10.241285 0 304800 -10.24129 -10.24129 0.17966477 0.20926707 0.49053571 -0.16080847 -10.24129 0 304900 -10.241291 -10.241291 -0.182478 0.0071933143 -0.31913465 -0.23549267 -10.241291 0 305000 -10.241292 -10.241292 -0.022177265 -0.050109589 0.010031355 -0.026453562 -10.241292 0 305100 -10.241292 -10.241292 -0.0007197747 -0.0006995039 -0.00042820181 -0.0010316184 -10.241292 0 305200 -10.241292 -10.241292 -0.000221759 4.7935644e-05 -0.00028952523 -0.00042368742 -10.241292 0 305300 -10.241292 -10.241292 -1.3661374e-06 -3.3256096e-06 -2.2049618e-06 1.4321592e-06 -10.241292 0 305304 -10.241292 -10.241292 -4.2680273e-09 -1.6504769e-08 1.0470222e-08 -6.7695349e-09 -10.241292 0 Loop time of 21.8296 on 1 procs for 706 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2409832627 -10.2412924218 -10.2412924218 Force two-norm initial, final = 0.0724163 2.57684e-09 Force max component initial, final = 0.0686671 6.23838e-10 Final line search alpha, max atom move = 0.5 3.11919e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.308 | 21.308 | 21.308 | 0.0 | 97.61 Neigh | 0.052512 | 0.052512 | 0.052512 | 0.0 | 0.24 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.63 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.01 Other | | 0.3303 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139238 ave 139238 max 139238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139238 Ave neighs/atom = 1200.33 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 : 305304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305304 -10.237329 -10.237329 7.7326858 -3.6101955 4.059438 22.748815 -10.237329 0 305400 -10.237561 -10.237561 -0.095521496 -0.24450922 -0.1529965 0.11094122 -10.237561 0 305500 -10.237561 -10.237561 -0.023589316 -0.04616455 -0.038176894 0.013573495 -10.237561 0 305600 -10.237561 -10.237561 -0.0047563964 -0.0073350963 0.0014423406 -0.0083764335 -10.237561 0 305700 -10.237561 -10.237561 7.5991944e-05 -8.122824e-05 -8.9895085e-05 0.00039909916 -10.237561 0 305800 -10.237561 -10.237561 -6.3980653e-05 6.1184951e-06 -7.5216724e-06 -0.00019053878 -10.237561 0 305900 -10.237561 -10.237561 2.1946838e-05 1.490745e-05 1.6415969e-05 3.4517096e-05 -10.237561 0 306000 -10.237561 -10.237561 -3.2808811e-07 -3.7762687e-07 -3.5381223e-07 -2.5282524e-07 -10.237561 0 306100 -10.237561 -10.237561 -1.1280365e-08 -1.7297726e-08 5.9799611e-10 -1.7141365e-08 -10.237561 0 306168 -10.237561 -10.237561 -4.1296379e-10 5.159569e-10 -6.1210296e-10 -1.1427453e-09 -10.237561 0 Loop time of 25.9859 on 1 procs for 864 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 = -10.2373287996 -10.2375608832 -10.2375608832 Force two-norm initial, final = 0.0625604 5.21329e-12 Force max component initial, final = 0.059528 2.9902e-12 Final line search alpha, max atom move = 1 2.9902e-12 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 97.57 Neigh | 0.040999 | 0.040999 | 0.040999 | 0.0 | 0.16 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 0.68 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.01 Other | | 0.4118 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 1200.19 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 : 306168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306168 -10.234424 -10.234424 6.1574122 -2.8735776 3.1129116 18.232903 -10.234424 0 306200 -10.234563 -10.234563 0.93369023 0.19423849 1.5289955 1.0778367 -10.234563 0 306300 -10.234574 -10.234574 -0.040470338 -0.0085511516 -0.039557092 -0.073302771 -10.234574 0 306400 -10.234574 -10.234574 0.0012374855 0.012422571 -0.028215806 0.019505692 -10.234574 0 306500 -10.234574 -10.234574 0.016811714 0.031920111 0.032886576 -0.014371546 -10.234574 0 306600 -10.234574 -10.234574 0.0080564224 0.014625852 0.015953214 -0.0064097987 -10.234574 0 306700 -10.234574 -10.234574 0.015317804 0.016037775 0.013615198 0.016300438 -10.234574 0 306800 -10.234574 -10.234574 0.00042454009 -8.647419e-05 0.00015828006 0.0012018144 -10.234574 0 306881 -10.234574 -10.234574 5.0466934e-06 5.8593806e-06 1.3466133e-06 7.9340862e-06 -10.234574 0 Loop time of 24.6965 on 1 procs for 713 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2344237392 -10.2345740056 -10.2345740056 Force two-norm initial, final = 0.0500739 1.48094e-07 Force max component initial, final = 0.0477246 2.9063e-08 Final line search alpha, max atom move = 0.5 1.45315e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.177 | 24.177 | 24.177 | 0.0 | 97.90 Neigh | 0.038757 | 0.038757 | 0.038757 | 0.0 | 0.16 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.3244 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139176 ave 139176 max 139176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139176 Ave neighs/atom = 1199.79 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 : 306881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306881 -10.232318 -10.232318 4.4966758 -2.0221295 2.2100536 13.302103 -10.232318 0 306900 -10.232388 -10.232388 -0.084789852 -0.72843974 0.59489417 -0.12082398 -10.232388 0 307000 -10.232396 -10.232396 -0.26341405 0.017788001 -0.82093834 0.012908199 -10.232396 0 307100 -10.232398 -10.232398 0.03607569 0.010314718 -0.14749691 0.24540926 -10.232398 0 307200 -10.232399 -10.232399 0.060576939 -0.0062564136 0.085958774 0.10202846 -10.232399 0 307300 -10.232399 -10.232399 0.010823774 0.013052027 0.0075288569 0.011890439 -10.232399 0 307400 -10.232399 -10.232399 -0.0055270342 -0.014086531 0.0028421148 -0.0053366867 -10.232399 0 307493 -10.232399 -10.232399 -0.00025396942 0.00056481561 -0.00092317195 -0.00040355193 -10.232399 0 Loop time of 19.411 on 1 procs for 612 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 = -10.2323179557 -10.2323986791 -10.2323986791 Force two-norm initial, final = 0.0364761 3.03176e-06 Force max component initial, final = 0.0348263 2.41734e-06 Final line search alpha, max atom move = 1 2.41734e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.971 | 18.971 | 18.971 | 0.0 | 97.73 Neigh | 0.03425 | 0.03425 | 0.03425 | 0.0 | 0.18 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.65 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.01 Other | | 0.2781 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139227 ave 139227 max 139227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139227 Ave neighs/atom = 1200.23 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307493 -10.231031 -10.231031 2.73177 -1.2416025 1.3262091 8.1107033 -10.231031 0 307500 -10.231052 -10.231052 0.48665154 0.31424646 0.7959444 0.34976377 -10.231052 0 307600 -10.231062 -10.231062 0.052940787 0.070217709 0.021723178 0.066881474 -10.231062 0 307700 -10.231062 -10.231062 0.033062269 0.018946729 0.033918353 0.046321726 -10.231062 0 307800 -10.231062 -10.231062 0.011745857 0.0056065833 0.013265364 0.016365625 -10.231062 0 307900 -10.231062 -10.231062 -0.00033311264 -0.00035322437 -0.00055033973 -9.577381e-05 -10.231062 0 308000 -10.231062 -10.231062 -3.7551872e-05 -0.00017019927 -3.4227239e-05 9.1770893e-05 -10.231062 0 308100 -10.231062 -10.231062 -4.8150655e-06 -1.554398e-06 -5.2264226e-06 -7.6643758e-06 -10.231062 0 308198 -10.231062 -10.231062 2.2403094e-09 2.2516296e-08 -1.5470034e-08 -3.253339e-10 -10.231062 0 Loop time of 23.7214 on 1 procs for 705 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2310311476 -10.2310622489 -10.2310622489 Force two-norm initial, final = 0.0222464 2.0847e-09 Force max component initial, final = 0.0212384 5.56969e-10 Final line search alpha, max atom move = 0.5 2.78484e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 97.89 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 0.08 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 0.58 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.3423 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139223 ave 139223 max 139223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139223 Ave neighs/atom = 1200.2 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 : 308198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308198 -10.230569 -10.230569 0.98722114 -0.4422334 0.47862252 2.9252743 -10.230569 0 308200 -10.230569 -10.230569 0.08028388 0.35026645 0.24540312 -0.35481793 -10.230569 0 308300 -10.230574 -10.230574 -0.011516989 -0.0044110494 -0.016396414 -0.013743505 -10.230574 0 308400 -10.230574 -10.230574 0.00059967968 -5.7091356e-05 0.001020195 0.00083593537 -10.230574 0 308500 -10.230574 -10.230574 -2.5833327e-06 -0.00012692515 9.7135256e-05 2.2039898e-05 -10.230574 0 308553 -10.230574 -10.230574 -9.8337658e-09 -1.6552046e-06 1.3331042e-06 2.9259911e-07 -10.230574 0 Loop time of 9.2443 on 1 procs for 355 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2305687854 -10.2305737671 -10.2305737671 Force two-norm initial, final = 0.00805897 5.91078e-08 Force max component initial, final = 0.00766083 1.21339e-08 Final line search alpha, max atom move = 0.5 6.06695e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0148 | 9.0148 | 9.0148 | 0.0 | 97.52 Neigh | 0.009176 | 0.009176 | 0.009176 | 0.0 | 0.10 Comm | 0.065064 | 0.065064 | 0.065064 | 0.0 | 0.70 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.01 Other | | 0.1544 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308553 -10.230932 -10.230932 -0.69160592 0.34461446 -0.32722238 -2.0922098 -10.230932 0 308600 -10.230935 -10.230935 0.0079117724 -0.022641871 0.030712047 0.015665141 -10.230935 0 308700 -10.230935 -10.230935 0.0049425986 0.089793771 -0.025498259 -0.049467716 -10.230935 0 308800 -10.230935 -10.230935 -0.00023325788 -0.00052115022 -0.00018576192 7.1384997e-06 -10.230935 0 308900 -10.230935 -10.230935 3.2356845e-06 3.3124102e-05 8.716507e-05 -0.00011058212 -10.230935 0 308908 -10.230935 -10.230935 9.8097045e-08 2.9410893e-07 1.8853293e-07 -1.8835072e-07 -10.230935 0 Loop time of 12.2759 on 1 procs for 355 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2309320221 -10.2309351221 -10.2309351221 Force two-norm initial, final = 0.0057957 1.39819e-07 Force max component initial, final = 0.00547939 2.50394e-08 Final line search alpha, max atom move = 0.5 1.25197e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.013 | 12.013 | 12.013 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049693 | 0.049693 | 0.049693 | 0.0 | 0.40 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.01 Other | | 0.2128 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 1199.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308908 -10.23212 -10.23212 -2.3263662 1.1380908 -1.1195933 -6.997596 -10.23212 0 309000 -10.232145 -10.232145 0.29991087 0.19390669 0.14425728 0.56156864 -10.232145 0 309100 -10.232145 -10.232145 -0.0045883647 0.014225705 -0.0020567656 -0.025934034 -10.232145 0 309200 -10.232145 -10.232145 0.00041532104 0.0042297744 -0.016717034 0.013733223 -10.232145 0 309300 -10.232145 -10.232145 0.0010645152 0.0015063868 0.0010855053 0.00060165353 -10.232145 0 309307 -10.232145 -10.232145 5.2286346e-06 0.00018486407 0.00091862516 -0.0010878033 -10.232145 0 Loop time of 13.1869 on 1 procs for 399 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2321202378 -10.2321450535 -10.2321450535 Force two-norm initial, final = 0.0192164 4.10742e-06 Force max component initial, final = 0.0183258 2.84884e-06 Final line search alpha, max atom move = 1 2.84884e-06 Iterations, force evaluations = 399 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 97.06 Neigh | 0.041391 | 0.041391 | 0.041391 | 0.0 | 0.31 Comm | 0.09362 | 0.09362 | 0.09362 | 0.0 | 0.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.01 Other | | 0.2512 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309307 -10.234128 -10.234128 -3.9378828 1.8130831 -1.9121112 -11.71462 -10.234128 0 309400 -10.234195 -10.234195 0.25945077 -0.24376829 0.56346283 0.45865778 -10.234195 0 309500 -10.234196 -10.234196 -0.10872135 -0.098782535 -0.07610278 -0.15127872 -10.234196 0 309600 -10.234196 -10.234196 -0.10985071 -0.10301402 -0.18449677 -0.042041328 -10.234196 0 309700 -10.234197 -10.234197 0.045701819 0.078297254 0.073492522 -0.014684318 -10.234197 0 309800 -10.234197 -10.234197 0.0017443249 0.0017310399 0.0017616801 0.0017402547 -10.234197 0 309900 -10.234197 -10.234197 0.0001215962 5.5877727e-05 6.0894625e-05 0.00024801626 -10.234197 0 310000 -10.234197 -10.234197 2.7299112e-06 -3.6251254e-06 -3.1806391e-06 1.4995498e-05 -10.234197 0 310100 -10.234197 -10.234197 1.3051053e-06 1.2317852e-06 4.6028136e-06 -1.9192828e-06 -10.234197 0 310136 -10.234197 -10.234197 -8.4993781e-08 -8.6925738e-08 -1.0400419e-08 -1.5765518e-07 -10.234197 0 Loop time of 24.7785 on 1 procs for 829 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2341279679 -10.2341965446 -10.2341965446 Force two-norm initial, final = 0.0321255 6.13595e-10 Force max component initial, final = 0.0306762 4.12844e-10 Final line search alpha, max atom move = 0.5 2.06422e-10 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.223 | 24.223 | 24.223 | 0.0 | 97.76 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.16 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 0.52 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.3862 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139230 ave 139230 max 139230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139230 Ave neighs/atom = 1200.26 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 : 310136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310136 -10.236935 -10.236935 -5.4154148 2.5049451 -2.6830609 -16.068129 -10.236935 0 310200 -10.237064 -10.237064 1.0689737 1.0690722 1.0173001 1.1205487 -10.237064 0 310300 -10.237065 -10.237065 -0.0053961138 0.049366375 -0.062030736 -0.0035239803 -10.237065 0 310400 -10.237066 -10.237066 -0.020392213 0.014143223 -0.0057730045 -0.069546858 -10.237066 0 310500 -10.237066 -10.237066 0.0027590064 0.0035701025 0.0024906306 0.0022162861 -10.237066 0 310600 -10.237066 -10.237066 0.0010808872 0.0051463898 -0.0018062893 -9.7438911e-05 -10.237066 0 310700 -10.237066 -10.237066 0.00035515704 -0.0016474695 0.0016864143 0.0010265264 -10.237066 0 310793 -10.237066 -10.237066 -6.2866936e-05 7.5309868e-05 -0.00014937338 -0.0001145373 -10.237066 0 Loop time of 19.6274 on 1 procs for 657 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 = -10.2369350623 -10.2370656738 -10.2370656738 Force two-norm initial, final = 0.0440894 5.49059e-07 Force max component initial, final = 0.0420695 3.91011e-07 Final line search alpha, max atom move = 1 3.91011e-07 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 97.49 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 0.16 Comm | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.76 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.01 Other | | 0.3093 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139305 ave 139305 max 139305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139305 Ave neighs/atom = 1200.91 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310793 -10.24049 -10.24049 -6.7246375 3.1324093 -3.4416041 -19.864718 -10.24049 0 310800 -10.240627 -10.240627 -0.76820417 -1.3633337 -1.2811238 0.33984502 -10.240627 0 310900 -10.240693 -10.240693 0.0017284207 -0.012899362 0.0036520677 0.014432556 -10.240693 0 311000 -10.240693 -10.240693 -0.0089145696 -0.01747751 -0.010059361 0.00079316219 -10.240693 0 311100 -10.240693 -10.240693 0.010564373 -0.0027599417 0.016573051 0.017880009 -10.240693 0 311200 -10.240693 -10.240693 -0.009503661 0.0041786769 -0.0097486469 -0.022941013 -10.240693 0 311300 -10.240693 -10.240693 0.00049273894 0.00094784353 0.00053443845 -4.0651539e-06 -10.240693 0 311378 -10.240693 -10.240693 4.1908557e-06 5.5605954e-06 1.9265621e-05 -1.2253649e-05 -10.240693 0 Loop time of 17.0708 on 1 procs for 585 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2404896257 -10.2406932813 -10.2406932813 Force two-norm initial, final = 0.0545741 6.77089e-08 Force max component initial, final = 0.0519981 5.04178e-08 Final line search alpha, max atom move = 1 5.04178e-08 Iterations, force evaluations = 585 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.561 | 16.561 | 16.561 | 0.0 | 97.01 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.72 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 0.52 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.2968 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139329 ave 139329 max 139329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139329 Ave neighs/atom = 1201.11 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 : 311378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311378 -10.244677 -10.244677 -7.7695105 3.7335925 -4.2056488 -22.836475 -10.244677 0 311400 -10.244923 -10.244923 0.43793813 0.35120413 0.59516916 0.3674411 -10.244923 0 311500 -10.244951 -10.244951 -0.07091851 -0.10172687 -0.066026639 -0.045002022 -10.244951 0 311600 -10.244951 -10.244951 0.016333167 0.014281302 0.05012193 -0.015403731 -10.244951 0 311700 -10.244951 -10.244951 -0.00020312197 -2.9554087e-05 -2.3051777e-05 -0.00055676004 -10.244951 0 311800 -10.244951 -10.244951 6.5736162e-05 0.001474386 -0.00043918148 -0.00083799603 -10.244951 0 311900 -10.244951 -10.244951 -7.297587e-06 2.4486197e-05 -2.7178348e-05 -1.920061e-05 -10.244951 0 312000 -10.244951 -10.244951 -9.8944773e-07 6.2332806e-07 -2.2722554e-06 -1.3194159e-06 -10.244951 0 312084 -10.244951 -10.244951 1.0909307e-10 -2.1160342e-10 -8.0721903e-10 1.3461017e-09 -10.244951 0 Loop time of 22.2708 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2446768878 -10.244951059 -10.244951059 Force two-norm initial, final = 0.0629016 5.68189e-11 Force max component initial, final = 0.0597604 1.24362e-11 Final line search alpha, max atom move = 0.5 6.21808e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.765 | 21.765 | 21.765 | 0.0 | 97.73 Neigh | 0.082007 | 0.082007 | 0.082007 | 0.0 | 0.37 Comm | 0.097874 | 0.097874 | 0.097874 | 0.0 | 0.44 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.01 Other | | 0.3243 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312084 -10.249269 -10.249269 -8.327697 4.2687129 -4.8354838 -24.41632 -10.249269 0 312100 -10.249543 -10.249543 -0.59148704 -0.64376232 -0.42266187 -0.70803693 -10.249543 0 312200 -10.249588 -10.249588 -0.032763059 -0.18818292 -0.03941731 0.12931105 -10.249588 0 312300 -10.249588 -10.249588 -0.023207561 -0.025400518 -0.0041946273 -0.040027538 -10.249588 0 312400 -10.249588 -10.249588 -0.023183256 -0.0077422518 -0.029743145 -0.032064371 -10.249588 0 312500 -10.249588 -10.249588 0.0059530213 0.049690814 -0.0041172023 -0.027714548 -10.249588 0 312600 -10.249588 -10.249588 -2.9710271e-06 -0.00047060234 -0.00023559852 0.00069728777 -10.249588 0 312700 -10.249588 -10.249588 -1.9322992e-05 -1.2401021e-05 -7.0533443e-06 -3.851461e-05 -10.249588 0 312788 -10.249588 -10.249588 1.079235e-07 8.6911124e-06 -7.7790878e-06 -5.8825409e-07 -10.249588 0 Loop time of 21.3877 on 1 procs for 704 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2492685733 -10.2495879059 -10.2495879059 Force two-norm initial, final = 0.0675326 3.26575e-08 Force max component initial, final = 0.0638745 2.2726e-08 Final line search alpha, max atom move = 1 2.2726e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.918 | 20.918 | 20.918 | 0.0 | 97.81 Neigh | 0.047567 | 0.047567 | 0.047567 | 0.0 | 0.22 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.51 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 0.3104 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139458 ave 139458 max 139458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139458 Ave neighs/atom = 1202.22 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 : 312788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312788 -10.253855 -10.253855 -8.1493583 4.7217298 -5.3405195 -23.829285 -10.253855 0 312800 -10.254108 -10.254108 0.10267859 -1.4884275 1.2796898 0.51677351 -10.254108 0 312900 -10.254163 -10.254163 0.16909675 -0.030740235 0.59175966 -0.053729177 -10.254163 0 313000 -10.254164 -10.254164 0.0039350299 0.0044096671 0.027147169 -0.019751746 -10.254164 0 313100 -10.254164 -10.254164 -0.017540818 -0.021435615 -0.0042624001 -0.026924438 -10.254164 0 313200 -10.254164 -10.254164 0.0010832151 0.0011324272 0.0026604299 -0.00054321179 -10.254164 0 313300 -10.254164 -10.254164 -3.1367516e-05 -4.4317377e-05 -2.5576819e-05 -2.4208352e-05 -10.254164 0 313400 -10.254164 -10.254164 1.0722715e-06 5.4301387e-07 1.4564617e-06 1.2173389e-06 -10.254164 0 313494 -10.254164 -10.254164 9.0595214e-10 1.6353644e-09 -1.0957489e-10 1.1920669e-09 -10.254164 0 Loop time of 21.6025 on 1 procs for 706 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2538550975 -10.2541638233 -10.2541638233 Force two-norm initial, final = 0.0664905 2.26256e-10 Force max component initial, final = 0.0623181 4.74895e-11 Final line search alpha, max atom move = 0.5 2.37447e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.994 | 20.994 | 20.994 | 0.0 | 97.18 Neigh | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.73 Comm | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.75 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.2877 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139283 ave 139283 max 139283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139283 Ave neighs/atom = 1200.72 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 : 313494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313494 -10.25778 -10.25778 -6.793736 5.1042562 -5.5303494 -19.955115 -10.25778 0 313500 -10.257925 -10.257925 -3.9080585 -3.5691766 -4.3751869 -3.7798121 -10.257925 0 313600 -10.257996 -10.257996 -0.38147606 -0.78118548 -0.65506377 0.29182108 -10.257996 0 313700 -10.257998 -10.257998 -0.27443762 -0.29087885 -0.01427612 -0.51815788 -10.257998 0 313800 -10.257999 -10.257999 -0.11375121 0.015994617 -0.18346365 -0.17378461 -10.257999 0 313900 -10.258 -10.258 -0.012605333 -0.054497741 -0.056311654 0.072993396 -10.258 0 314000 -10.258 -10.258 -0.0075065807 0.025658225 -0.014837771 -0.033340196 -10.258 0 314100 -10.258 -10.258 -0.018051561 -0.0370269 -0.0096306543 -0.0074971294 -10.258 0 314200 -10.258 -10.258 0.013388861 0.011408817 0.013988777 0.014768991 -10.258 0 314300 -10.258 -10.258 -0.0010537872 0.0018449411 0.0037653309 -0.0087716337 -10.258 0 314400 -10.258 -10.258 -0.00012457012 -0.00031455539 -0.0003036714 0.00024451643 -10.258 0 314476 -10.258 -10.258 -0.00011479824 -0.00011499616 -0.00010124001 -0.00012815855 -10.258 0 Loop time of 29.1386 on 1 procs for 982 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2577798139 -10.2580000363 -10.2580000363 Force two-norm initial, final = 0.0569697 5.49345e-07 Force max component initial, final = 0.0521698 3.35076e-07 Final line search alpha, max atom move = 1 3.35076e-07 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.423 | 28.423 | 28.423 | 0.0 | 97.54 Neigh | 0.07719 | 0.07719 | 0.07719 | 0.0 | 0.26 Comm | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.65 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.01 Other | | 0.4451 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139345 ave 139345 max 139345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139345 Ave neighs/atom = 1201.25 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 : 314476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314476 -10.260154 -10.260154 -3.9768145 5.2389338 -5.281422 -11.887955 -10.260154 0 314500 -10.260224 -10.260224 0.20358324 0.15968294 0.55526388 -0.10419709 -10.260224 0 314600 -10.260236 -10.260236 0.024705237 -0.21248129 -0.24814852 0.53474552 -10.260236 0 314700 -10.260237 -10.260237 0.0060869319 -0.0838235 0.069391588 0.032692708 -10.260237 0 314800 -10.260237 -10.260237 -0.030729572 -0.036272313 0.0016929692 -0.057609372 -10.260237 0 314900 -10.260237 -10.260237 0.017287621 0.020601377 0.0021149785 0.029146508 -10.260237 0 315000 -10.260237 -10.260237 -0.016111388 -0.012366182 -0.013977684 -0.021990297 -10.260237 0 315100 -10.260237 -10.260237 0.011779309 0.0038120499 0.018763871 0.012762005 -10.260237 0 315200 -10.260237 -10.260237 -0.0015564148 -0.0054034415 0.0020275701 -0.0012933731 -10.260237 0 315300 -10.260237 -10.260237 -0.0026886597 -0.005906172 -0.0010793935 -0.0010804137 -10.260237 0 315400 -10.260237 -10.260237 -0.0004984732 -0.00069027239 -0.00046822015 -0.00033692706 -10.260237 0 315462 -10.260237 -10.260237 0.00042027424 0.00020957403 -0.00029552158 0.0013467703 -10.260237 0 Loop time of 32.8352 on 1 procs for 986 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 = -10.2601541242 -10.2602370952 -10.2602370952 Force two-norm initial, final = 0.037354 3.70467e-06 Force max component initial, final = 0.0310715 3.52021e-06 Final line search alpha, max atom move = 1 3.52021e-06 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.955 | 31.955 | 31.955 | 0.0 | 97.32 Neigh | 0.018587 | 0.018587 | 0.018587 | 0.0 | 0.06 Comm | 0.30227 | 0.30227 | 0.30227 | 0.0 | 0.92 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.019078 | 0.019078 | 0.019078 | 0.0 | 0.06 Other | | 0.5395 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139429 ave 139429 max 139429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139429 Ave neighs/atom = 1201.97 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315462 -10.260092 -10.260092 0.35488254 4.9965747 -4.4443472 0.51242007 -10.260092 0 315500 -10.260102 -10.260102 0.041333995 0.054559902 0.079850618 -0.010408536 -10.260102 0 315600 -10.260102 -10.260102 0.033966456 0.031474564 0.095466862 -0.02504206 -10.260102 0 315700 -10.260102 -10.260102 0.020563346 -0.0017462714 0.015546595 0.047889715 -10.260102 0 315800 -10.260102 -10.260102 0.008898007 0.020312826 0.0019476352 0.0044335592 -10.260102 0 315900 -10.260102 -10.260102 -0.021120079 -0.021763383 -0.02242795 -0.019168903 -10.260102 0 316000 -10.260102 -10.260102 0.0013113904 -0.0003807622 0.0039247635 0.00039016981 -10.260102 0 316100 -10.260102 -10.260102 0.00017162147 -0.00028977126 -0.00010335435 0.00090799002 -10.260102 0 316168 -10.260102 -10.260102 7.8144842e-08 2.4243545e-06 -2.4553131e-06 2.6539317e-07 -10.260102 0 Loop time of 21.6504 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2600924595 -10.2601023469 -10.2601023469 Force two-norm initial, final = 0.0176904 1.13879e-07 Force max component initial, final = 0.0130576 2.38775e-08 Final line search alpha, max atom move = 0.5 1.19388e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22784 | 0.22784 | 0.22784 | 0.0 | 1.05 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0027075 | 0.0027075 | 0.0027075 | 0.0 | 0.01 Other | | 0.3835 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139477 ave 139477 max 139477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139477 Ave neighs/atom = 1202.39 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316168 -10.257192 -10.257192 5.5155726 4.277182 -3.1445831 15.414119 -10.257192 0 316200 -10.257309 -10.257309 -0.28294402 0.3794154 0.21724889 -1.4454963 -10.257309 0 316300 -10.257318 -10.257318 0.090106244 0.26446967 -0.089715779 0.095564837 -10.257318 0 316400 -10.257318 -10.257318 -0.051495732 -0.085755518 -0.046433868 -0.022297811 -10.257318 0 316454 -10.257318 -10.257318 -0.00013311587 -0.00062789873 0.0004550422 -0.00022649109 -10.257318 0 Loop time of 8.33351 on 1 procs for 286 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 = -10.2571923734 -10.2573178383 -10.2573178383 Force two-norm initial, final = 0.0436454 4.72606e-06 Force max component initial, final = 0.0402824 1.64117e-06 Final line search alpha, max atom move = 1 1.64117e-06 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0913 | 8.0913 | 8.0913 | 0.0 | 97.09 Neigh | 0.039487 | 0.039487 | 0.039487 | 0.0 | 0.47 Comm | 0.076899 | 0.076899 | 0.076899 | 0.0 | 0.92 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.01 Other | | 0.1247 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 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 : 316454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316454 -10.251888 -10.251888 10.251329 3.0224381 -1.6485067 29.380054 -10.251888 0 316500 -10.252276 -10.252276 -0.45215471 -0.82311769 -0.30605884 -0.22728759 -10.252276 0 316600 -10.25229 -10.25229 0.12435316 0.16323006 0.07733161 0.13249782 -10.25229 0 316700 -10.252293 -10.252293 -0.0030327303 -0.0098529098 -0.00091832425 0.0016730432 -10.252293 0 316800 -10.252293 -10.252293 -0.0011293612 0.00055547475 0.015466094 -0.019409652 -10.252293 0 316900 -10.252293 -10.252293 3.531775e-05 0.0003046074 -4.4754908e-05 -0.00015389925 -10.252293 0 316914 -10.252293 -10.252293 0.00077492077 0.0016061075 0.00050858875 0.00021006602 -10.252293 0 Loop time of 14.1259 on 1 procs for 460 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 = -10.2518877089 -10.2522931184 -10.2522931184 Force two-norm initial, final = 0.0792547 4.47005e-06 Force max component initial, final = 0.0767944 4.19977e-06 Final line search alpha, max atom move = 1 4.19977e-06 Iterations, force evaluations = 460 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.708 | 13.708 | 13.708 | 0.0 | 97.04 Neigh | 0.033368 | 0.033368 | 0.033368 | 0.0 | 0.24 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 1.19 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.2148 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139305 ave 139305 max 139305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139305 Ave neighs/atom = 1200.91 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 : 316914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316914 -10.245197 -10.245197 13.437619 1.4830031 -0.38298432 39.212837 -10.245197 0 317000 -10.245869 -10.245869 -0.64624692 -0.8320681 -1.1415718 0.034899166 -10.245869 0 317100 -10.245876 -10.245876 -0.08262994 -0.021170803 0.072207561 -0.29892658 -10.245876 0 317200 -10.245877 -10.245877 0.30942185 0.072208806 0.29231456 0.5637422 -10.245877 0 317300 -10.245879 -10.245879 0.048273391 0.03664241 0.043119058 0.065058703 -10.245879 0 317400 -10.245879 -10.245879 0.051889793 0.032775861 0.071110962 0.051782558 -10.245879 0 317500 -10.245879 -10.245879 -0.014934599 -0.020481116 -0.011120099 -0.013202584 -10.245879 0 317600 -10.245879 -10.245879 0.0028672842 0.0055024091 -1.656706e-05 0.0031160104 -10.245879 0 317700 -10.245879 -10.245879 -0.00025303572 -0.00054308989 1.5897891e-05 -0.00023191516 -10.245879 0 317800 -10.245879 -10.245879 0.00024154167 0.0004059096 8.8196145e-05 0.00023051928 -10.245879 0 317830 -10.245879 -10.245879 6.0482561e-06 4.4308041e-05 3.4143826e-05 -6.0307099e-05 -10.245879 0 Loop time of 29.2389 on 1 procs for 916 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 = -10.2451972054 -10.2458787368 -10.2458787368 Force two-norm initial, final = 0.10513 2.53386e-07 Force max component initial, final = 0.102531 1.57673e-07 Final line search alpha, max atom move = 1 1.57673e-07 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.104 | 28.104 | 28.104 | 0.0 | 96.12 Neigh | 0.083944 | 0.083944 | 0.083944 | 0.0 | 0.29 Comm | 0.40059 | 0.40059 | 0.40059 | 0.0 | 1.37 Output | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.00 Modify | 0.0058086 | 0.0058086 | 0.0058086 | 0.0 | 0.02 Other | | 0.6438 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139196 ave 139196 max 139196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139196 Ave neighs/atom = 1199.97 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 : 317830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317830 -10.238125 -10.238125 14.82375 0.013452528 0.47428311 43.983516 -10.238125 0 317900 -10.238931 -10.238931 -1.9465049 -3.3025136 -1.6997435 -0.83725738 -10.238931 0 318000 -10.238949 -10.238949 -0.06354704 -0.049737744 -0.022810134 -0.11809324 -10.238949 0 318100 -10.238949 -10.238949 -0.0085601899 -0.007750108 -0.01895617 0.0010257079 -10.238949 0 318200 -10.238949 -10.238949 0.0003294633 0.00284446 -0.0015995962 -0.00025647383 -10.238949 0 318300 -10.238949 -10.238949 -0.00021960539 -0.0002532735 -0.00021798131 -0.00018756135 -10.238949 0 318400 -10.238949 -10.238949 4.2628323e-06 -9.4971671e-06 1.425213e-05 8.0335337e-06 -10.238949 0 318500 -10.238949 -10.238949 1.0861234e-06 5.2304956e-06 -1.4072845e-06 -5.648408e-07 -10.238949 0 318549 -10.238949 -10.238949 -3.7000749e-09 -5.1531369e-09 -3.0328475e-09 -2.9142404e-09 -10.238949 0 Loop time of 24.4048 on 1 procs for 719 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2381247553 -10.2389486682 -10.2389486682 Force two-norm initial, final = 0.117809 4.08661e-11 Force max component initial, final = 0.115057 1.34887e-11 Final line search alpha, max atom move = 0.5 6.74435e-12 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.703 | 23.703 | 23.703 | 0.0 | 97.13 Neigh | 0.090436 | 0.090436 | 0.090436 | 0.0 | 0.37 Comm | 0.19488 | 0.19488 | 0.19488 | 0.0 | 0.80 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.01 Other | | 0.4135 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139068 ave 139068 max 139068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139068 Ave neighs/atom = 1198.86 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 : 318549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318549 -10.231332 -10.231332 14.709687 -1.1456699 0.92588288 44.348847 -10.231332 0 318600 -10.232131 -10.232131 -0.00021831973 -0.676099 0.12189785 0.55354618 -10.232131 0 318700 -10.232152 -10.232152 -0.76154787 -0.95381669 -0.95397505 -0.37685187 -10.232152 0 318800 -10.232152 -10.232152 0.065684566 0.085377987 0.088483741 0.023191969 -10.232152 0 318900 -10.232152 -10.232152 -0.021262262 -0.013429569 -0.044694741 -0.0056624752 -10.232152 0 319000 -10.232152 -10.232152 0.00047309629 0.00015125612 -0.0044141002 0.0056821329 -10.232152 0 319100 -10.232152 -10.232152 0.011665215 0.011580148 -0.0042182795 0.027633775 -10.232152 0 319200 -10.232152 -10.232152 0.00011419343 5.4402451e-05 -0.00022154382 0.00050972167 -10.232152 0 319242 -10.232152 -10.232152 7.6252678e-05 9.4781435e-05 0.00014066859 -6.6919922e-06 -10.232152 0 Loop time of 21.4455 on 1 procs for 693 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2313324886 -10.2321522505 -10.2321522505 Force two-norm initial, final = 0.118826 5.13538e-07 Force max component initial, final = 0.116072 3.68335e-07 Final line search alpha, max atom move = 1 3.68335e-07 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.767 | 20.767 | 20.767 | 0.0 | 96.84 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.64 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 0.84 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.01 Other | | 0.359 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 1198.25 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 : 319242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319242 -10.225164 -10.225164 13.667709 -1.8986348 1.0958088 41.805953 -10.225164 0 319300 -10.225855 -10.225855 -0.38525738 -0.49161588 -0.20422626 -0.45993001 -10.225855 0 319400 -10.225884 -10.225884 0.063142886 0.061333878 0.14723807 -0.019143292 -10.225884 0 319500 -10.225884 -10.225884 -0.012260585 -0.016239754 0.010032532 -0.030574534 -10.225884 0 319600 -10.225884 -10.225884 0.0054859548 0.0083425952 0.018940903 -0.010825634 -10.225884 0 319700 -10.225884 -10.225884 0.00036711383 0.00033140624 0.00032444053 0.00044549471 -10.225884 0 319800 -10.225884 -10.225884 -3.6920864e-05 -0.00012832849 -0.00017338319 0.00019094909 -10.225884 0 319900 -10.225884 -10.225884 -6.9271696e-05 -6.3409873e-05 -4.5160737e-05 -9.9244477e-05 -10.225884 0 319955 -10.225884 -10.225884 3.7004981e-08 4.3531986e-07 6.0967818e-07 -9.3398309e-07 -10.225884 0 Loop time of 20.8577 on 1 procs for 713 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2251636631 -10.2258840012 -10.2258840012 Force two-norm initial, final = 0.112087 4.38433e-09 Force max component initial, final = 0.109474 2.44566e-09 Final line search alpha, max atom move = 0.5 1.22283e-09 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.243 | 20.243 | 20.243 | 0.0 | 97.05 Neigh | 0.095496 | 0.095496 | 0.095496 | 0.0 | 0.46 Comm | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.90 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0024126 | 0.0024126 | 0.0024126 | 0.0 | 0.01 Other | | 0.3297 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 Neighbor list builds = 24 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319955 -10.219766 -10.219766 12.120459 -2.268044 1.1026024 37.526819 -10.219766 0 320000 -10.220316 -10.220316 0.17136228 0.3742613 -0.13133816 0.27116369 -10.220316 0 320100 -10.220343 -10.220343 -0.16690872 -0.43229492 0.16640081 -0.23483206 -10.220343 0 320200 -10.220344 -10.220344 0.1474002 0.38179171 -0.0099232946 0.07033217 -10.220344 0 320300 -10.220345 -10.220345 -0.0031807654 0.012326603 -0.11394458 0.09207568 -10.220345 0 320400 -10.220345 -10.220345 -0.009676271 0.012231199 0.006456503 -0.047716515 -10.220345 0 320500 -10.220345 -10.220345 -0.015175043 -0.027988079 0.0031965188 -0.020733567 -10.220345 0 320600 -10.220345 -10.220345 0.00030182352 -0.00069907509 -3.7214317e-05 0.00164176 -10.220345 0 320678 -10.220345 -10.220345 -0.00012827867 -0.00034204212 -0.00025157244 0.00020877854 -10.220345 0 Loop time of 21.6102 on 1 procs for 723 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2197657011 -10.220345202 -10.220345202 Force two-norm initial, final = 0.100693 1.50122e-06 Force max component initial, final = 0.0983186 8.9662e-07 Final line search alpha, max atom move = 0.5 4.4831e-07 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.892 | 20.892 | 20.892 | 0.0 | 96.68 Neigh | 0.05852 | 0.05852 | 0.05852 | 0.0 | 0.27 Comm | 0.22017 | 0.22017 | 0.22017 | 0.0 | 1.02 Output | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.00 Modify | 0.0027056 | 0.0027056 | 0.0027056 | 0.0 | 0.01 Other | | 0.4362 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139057 ave 139057 max 139057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139057 Ave neighs/atom = 1198.77 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 : 320678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320678 -10.215185 -10.215185 10.351193 -2.3332298 1.0116429 32.375167 -10.215185 0 320700 -10.215565 -10.215565 -0.77293003 -0.32737665 -0.63445704 -1.3569564 -10.215565 0 320800 -10.215613 -10.215613 -0.14373006 -0.63136691 0.24771645 -0.047539711 -10.215613 0 320900 -10.215617 -10.215617 0.028982994 -0.17870821 0.1886201 0.077037098 -10.215617 0 321000 -10.215618 -10.215618 0.22326332 0.073004712 0.46483778 0.13194747 -10.215618 0 321100 -10.215618 -10.215618 -0.039688829 -0.094233948 -0.0032399339 -0.021592606 -10.215618 0 321200 -10.215618 -10.215618 0.019692947 0.025208112 0.0095552864 0.024315443 -10.215618 0 321300 -10.215618 -10.215618 0.0049362795 -0.022175243 0.034140279 0.002843803 -10.215618 0 321400 -10.215618 -10.215618 0.0064086879 0.008707085 0.00860427 0.0019147086 -10.215618 0 321500 -10.215618 -10.215618 0.0020373718 0.00058914735 0.00063306977 0.0048898984 -10.215618 0 321600 -10.215618 -10.215618 -0.0045686963 -0.0066590054 -0.0067087172 -0.00033836645 -10.215618 0 321700 -10.215618 -10.215618 -4.9010187e-05 -1.6464194e-05 -1.6848677e-05 -0.00011371769 -10.215618 0 321735 -10.215618 -10.215618 -5.3020355e-09 7.4847459e-07 -8.001653e-07 3.5784602e-08 -10.215618 0 Loop time of 36.2894 on 1 procs for 1057 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2151846092 -10.2156183177 -10.2156183177 Force two-norm initial, final = 0.0869379 1.25167e-08 Force max component initial, final = 0.0848612 3.58825e-09 Final line search alpha, max atom move = 0.5 1.79413e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.052 | 35.052 | 35.052 | 0.0 | 96.59 Neigh | 0.098448 | 0.098448 | 0.098448 | 0.0 | 0.27 Comm | 0.43378 | 0.43378 | 0.43378 | 0.0 | 1.20 Output | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.00 Modify | 0.0043137 | 0.0043137 | 0.0043137 | 0.0 | 0.01 Other | | 0.6999 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321735 -10.211418 -10.211418 8.5275905 -2.1914083 0.85947611 26.914704 -10.211418 0 321800 -10.211714 -10.211714 0.096493437 -0.72658104 1.5152203 -0.49915899 -10.211714 0 321900 -10.21172 -10.21172 -0.045737168 -0.042508534 -0.076833125 -0.017869845 -10.21172 0 322000 -10.21172 -10.21172 0.021579259 -0.029544762 0.046559641 0.047722898 -10.21172 0 322100 -10.21172 -10.21172 0.0029151256 -0.0045365143 0.013504996 -0.00022310525 -10.21172 0 322200 -10.21172 -10.21172 -0.0030160302 -0.011648587 -0.002548532 0.005149028 -10.21172 0 322300 -10.21172 -10.21172 -0.0004544165 -0.00085736859 -0.00018059953 -0.00032528137 -10.21172 0 322400 -10.21172 -10.21172 -0.00032952247 -0.0004811936 -0.00039900048 -0.00010837332 -10.21172 0 322441 -10.21172 -10.21172 -1.5385518e-07 3.3987779e-06 -3.9328001e-06 7.2456633e-08 -10.21172 0 Loop time of 23.7873 on 1 procs for 706 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2114182265 -10.2117203639 -10.2117203639 Force two-norm initial, final = 0.0723235 4.25095e-07 Force max component initial, final = 0.0705776 8.57176e-08 Final line search alpha, max atom move = 0.5 4.28588e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.892 | 22.892 | 22.892 | 0.0 | 96.23 Neigh | 0.070289 | 0.070289 | 0.070289 | 0.0 | 0.30 Comm | 0.33899 | 0.33899 | 0.33899 | 0.0 | 1.43 Output | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.00 Modify | 0.0028334 | 0.0028334 | 0.0028334 | 0.0 | 0.01 Other | | 0.4827 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138982 ave 138982 max 138982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138982 Ave neighs/atom = 1198.12 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 : 322441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322441 -10.208444 -10.208444 6.7228758 -1.8856219 0.71002269 21.344227 -10.208444 0 322500 -10.208633 -10.208633 -0.42066219 -0.73266678 0.17421625 -0.70353603 -10.208633 0 322600 -10.208635 -10.208635 -0.051600614 -0.067854852 -0.072231129 -0.014715862 -10.208635 0 322700 -10.208635 -10.208635 -0.088475092 -0.11423897 -0.11781126 -0.03337505 -10.208635 0 322800 -10.208636 -10.208636 0.015214241 0.028529674 0.023548655 -0.0064356049 -10.208636 0 322900 -10.208637 -10.208637 0.018931107 0.013991238 0.022770191 0.020031891 -10.208637 0 323000 -10.208637 -10.208637 0.006997464 -0.00044325491 0.014374321 0.0070613257 -10.208637 0 323100 -10.208637 -10.208637 0.005618394 0.0021081192 0.0091642089 0.0055828539 -10.208637 0 323200 -10.208637 -10.208637 -0.00083849945 -0.002421254 0.00011258119 -0.0002068255 -10.208637 0 323300 -10.208637 -10.208637 -0.00027603825 -0.0005521973 2.2259869e-05 -0.00029817732 -10.208637 0 323400 -10.208637 -10.208637 -8.8429866e-06 -2.4335062e-05 2.2540473e-06 -4.4479448e-06 -10.208637 0 323498 -10.208637 -10.208637 -5.6393582e-08 7.2412726e-08 -1.448136e-07 -9.6779875e-08 -10.208637 0 Loop time of 32.9622 on 1 procs for 1057 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2084442544 -10.2086369809 -10.2086369809 Force two-norm initial, final = 0.0573934 4.01604e-08 Force max component initial, final = 0.05599 7.38226e-09 Final line search alpha, max atom move = 0.5 3.69113e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.766 | 31.766 | 31.766 | 0.0 | 96.37 Neigh | 0.042042 | 0.042042 | 0.042042 | 0.0 | 0.13 Comm | 0.34466 | 0.34466 | 0.34466 | 0.0 | 1.05 Output | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.00 Modify | 0.0042739 | 0.0042739 | 0.0042739 | 0.0 | 0.01 Other | | 0.8044 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138927 ave 138927 max 138927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138927 Ave neighs/atom = 1197.65 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 : 323498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323498 -10.206234 -10.206234 4.9742058 -1.49201 0.528998 15.885629 -10.206234 0 323500 -10.206241 -10.206241 -0.058962722 0.86941416 0.81146837 -1.8577707 -10.206241 0 323600 -10.206341 -10.206341 -0.1977245 -0.066960313 -0.31153548 -0.21467772 -10.206341 0 323700 -10.206342 -10.206342 -0.027772577 -0.16055139 0.034445735 0.042787927 -10.206342 0 323800 -10.206343 -10.206343 -0.0266361 -0.026288188 0.11539498 -0.1690151 -10.206343 0 323900 -10.206343 -10.206343 -0.0044399703 0.031542764 -0.019008955 -0.025853719 -10.206343 0 324000 -10.206343 -10.206343 0.021490115 0.0083210306 0.043865609 0.012283705 -10.206343 0 324100 -10.206343 -10.206343 0.0038146496 0.0077869076 -0.0011683228 0.004825364 -10.206343 0 324200 -10.206343 -10.206343 0.00098930095 0.00065302618 0.001472466 0.00084241072 -10.206343 0 324217 -10.206343 -10.206343 3.5779484e-05 -5.3178921e-05 0.00013222215 2.8295219e-05 -10.206343 0 Loop time of 21.4502 on 1 procs for 719 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2062343349 -10.2063428107 -10.2063428107 Force two-norm initial, final = 0.0427388 1.08621e-06 Force max component initial, final = 0.041683 3.47011e-07 Final line search alpha, max atom move = 0.5 1.73506e-07 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.603 | 20.603 | 20.603 | 0.0 | 96.05 Neigh | 0.047413 | 0.047413 | 0.047413 | 0.0 | 0.22 Comm | 0.31301 | 0.31301 | 0.31301 | 0.0 | 1.46 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.0031371 | 0.0031371 | 0.0031371 | 0.0 | 0.01 Other | | 0.4828 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 1197.63 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 : 324217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324217 -10.204764 -10.204764 3.2982458 -1.0188499 0.35140562 10.562182 -10.204764 0 324300 -10.204812 -10.204812 0.1094962 0.1213185 0.085263006 0.1219071 -10.204812 0 324400 -10.204813 -10.204813 0.0033092753 0.011703539 -0.067420863 0.065645149 -10.204813 0 324500 -10.204813 -10.204813 0.0012019491 0.00041945642 0.011330409 -0.0081440179 -10.204813 0 324600 -10.204813 -10.204813 -0.010493583 -0.0073284962 -0.0075615646 -0.016590689 -10.204813 0 324700 -10.204813 -10.204813 -0.0066864918 -0.0057021899 -0.0054553772 -0.0089019084 -10.204813 0 324800 -10.204813 -10.204813 -0.0070876602 -0.0088607033 -0.0084101696 -0.0039921079 -10.204813 0 324900 -10.204813 -10.204813 -0.0006927025 -0.00094347205 -0.00098885559 -0.00014577985 -10.204813 0 325000 -10.204813 -10.204813 -3.6831569e-05 -7.5158356e-05 -6.4591066e-05 2.9254716e-05 -10.204813 0 325100 -10.204813 -10.204813 -3.9464617e-05 8.9796594e-05 -5.9386702e-05 -0.00014880374 -10.204813 0 325200 -10.204813 -10.204813 2.2264834e-05 1.9668275e-05 2.4079021e-05 2.3047205e-05 -10.204813 0 325279 -10.204813 -10.204813 2.1475189e-09 3.6643945e-07 -3.4200283e-08 -3.2579661e-07 -10.204813 0 Loop time of 31.2371 on 1 procs for 1062 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.204763562 -10.2048126923 -10.2048126923 Force two-norm initial, final = 0.0284285 1.76745e-09 Force max component initial, final = 0.0277206 9.61878e-10 Final line search alpha, max atom move = 0.5 4.80939e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.168 | 30.168 | 30.168 | 0.0 | 96.58 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 0.11 Comm | 0.34088 | 0.34088 | 0.34088 | 0.0 | 1.09 Output | 0.01472 | 0.01472 | 0.01472 | 0.0 | 0.05 Modify | 0.04594 | 0.04594 | 0.04594 | 0.0 | 0.15 Other | | 0.6349 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 1197.48 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325279 -10.204013 -10.204013 1.6742183 -0.51408361 0.16379997 5.3729386 -10.204013 0 325300 -10.204024 -10.204024 -0.11117576 0.17845503 -0.58340692 0.071424609 -10.204024 0 325400 -10.204026 -10.204026 0.051226085 0.11016198 -0.0025499839 0.046066254 -10.204026 0 325500 -10.204026 -10.204026 -0.052755796 -0.074218052 0.017017465 -0.1010668 -10.204026 0 325600 -10.204026 -10.204026 -0.0063796461 -0.003279999 0.014089161 -0.029948101 -10.204026 0 325700 -10.204026 -10.204026 -0.016791791 -0.025386831 -0.0066110705 -0.018377473 -10.204026 0 325800 -10.204026 -10.204026 0.011571615 0.014063393 0.0090445657 0.011606886 -10.204026 0 325900 -10.204026 -10.204026 -0.0068167692 -0.0070148428 -0.0090827612 -0.0043527037 -10.204026 0 326000 -10.204026 -10.204026 0.00031416832 0.00017356228 0.00069307522 7.586745e-05 -10.204026 0 326100 -10.204026 -10.204026 -3.1564665e-05 -0.00014123764 0.00015356805 -0.00010702441 -10.204026 0 326200 -10.204026 -10.204026 -3.0015821e-06 -3.401676e-06 -1.7592618e-06 -3.8438084e-06 -10.204026 0 326266 -10.204026 -10.204026 -1.5419833e-07 2.7147195e-08 -3.8981433e-07 -9.9927859e-08 -10.204026 0 Loop time of 27.58 on 1 procs for 987 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 = -10.2040127494 -10.2040263595 -10.2040263595 Force two-norm initial, final = 0.0144751 1.06645e-09 Force max component initial, final = 0.0141034 1.02329e-09 Final line search alpha, max atom move = 1 1.02329e-09 Iterations, force evaluations = 987 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.645 | 26.645 | 26.645 | 0.0 | 96.61 Neigh | 0.010095 | 0.010095 | 0.010095 | 0.0 | 0.04 Comm | 0.3334 | 0.3334 | 0.3334 | 0.0 | 1.21 Output | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.01 Modify | 0.0041687 | 0.0041687 | 0.0041687 | 0.0 | 0.02 Other | | 0.5856 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138867 ave 138867 max 138867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138867 Ave neighs/atom = 1197.13 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326266 -10.203972 -10.203972 0.10870275 -0.027816957 0.0046237992 0.34930142 -10.203972 0 326300 -10.203973 -10.203973 -0.024541529 -0.01517954 -0.033572849 -0.024872197 -10.203973 0 326400 -10.203973 -10.203973 1.0211916e-05 -0.0003366944 -0.0015280012 0.0018953313 -10.203973 0 326500 -10.203973 -10.203973 -0.00093346085 -0.0015598832 -0.00074390185 -0.00049659748 -10.203973 0 326517 -10.203973 -10.203973 -5.1231016e-05 -0.0013738195 0.00029487239 0.00092525404 -10.203973 0 Loop time of 7.41856 on 1 procs for 251 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2039723659 -10.2039732983 -10.2039732983 Force two-norm initial, final = 0.00119268 4.44445e-06 Force max component initial, final = 0.00091695 3.60643e-06 Final line search alpha, max atom move = 1 3.60643e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1794 | 7.1794 | 7.1794 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073362 | 0.073362 | 0.073362 | 0.0 | 0.99 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.1645 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138833 ave 138833 max 138833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138833 Ave neighs/atom = 1196.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326517 -10.204643 -10.204643 -1.3935691 0.46943406 -0.16052021 -4.4896212 -10.204643 0 326600 -10.204653 -10.204653 0.035058072 0.011231932 0.076988856 0.016953427 -10.204653 0 326700 -10.204653 -10.204653 0.0094104244 0.0026936859 0.012225459 0.013312129 -10.204653 0 326800 -10.204653 -10.204653 -0.00038534519 -0.0025424038 0.00079702351 0.0005893447 -10.204653 0 326880 -10.204653 -10.204653 2.9928215e-05 5.8788457e-05 2.7296204e-06 2.8266566e-05 -10.204653 0 Loop time of 9.82702 on 1 procs for 363 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2046426234 -10.2046527752 -10.2046527752 Force two-norm initial, final = 0.0121142 2.44668e-07 Force max component initial, final = 0.0117858 1.54315e-07 Final line search alpha, max atom move = 0.5 7.71577e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5465 | 9.5465 | 9.5465 | 0.0 | 97.15 Neigh | 0.0049448 | 0.0049448 | 0.0049448 | 0.0 | 0.05 Comm | 0.086768 | 0.086768 | 0.086768 | 0.0 | 0.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.01 Other | | 0.1872 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138768 ave 138768 max 138768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138768 Ave neighs/atom = 1196.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326880 -10.206033 -10.206033 -2.8948301 0.90433953 -0.31710828 -9.2717216 -10.206033 0 326900 -10.206068 -10.206068 -1.1973036 -0.83113664 -1.7501174 -1.0106567 -10.206068 0 327000 -10.206074 -10.206074 -0.041971506 0.023058087 -0.058081231 -0.090891373 -10.206074 0 327100 -10.206074 -10.206074 0.022200506 0.017680394 0.062729918 -0.013808795 -10.206074 0 327200 -10.206074 -10.206074 -0.022745109 -0.01367247 -0.014158687 -0.040404169 -10.206074 0 327300 -10.206074 -10.206074 -0.0027115586 -0.0016399901 -0.0041512753 -0.0023434104 -10.206074 0 327400 -10.206074 -10.206074 0.0012817071 0.0018654375 0.00087346681 0.0011062171 -10.206074 0 327500 -10.206074 -10.206074 -0.00032254598 -0.00032004204 -2.9686974e-05 -0.00061790893 -10.206074 0 327600 -10.206074 -10.206074 6.8283762e-05 6.8125014e-05 8.9707707e-05 4.7018566e-05 -10.206074 0 327700 -10.206074 -10.206074 6.2391571e-06 6.2258782e-06 1.1438969e-05 1.052624e-06 -10.206074 0 327800 -10.206074 -10.206074 8.657942e-08 1.4403962e-07 2.4143029e-07 -1.2573165e-07 -10.206074 0 327874 -10.206074 -10.206074 1.3855363e-06 2.307013e-06 1.4763541e-07 1.7019604e-06 -10.206074 0 Loop time of 25.8034 on 1 procs for 994 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 = -10.2060331141 -10.2060740485 -10.2060740485 Force two-norm initial, final = 0.0249608 7.56169e-09 Force max component initial, final = 0.0243377 6.05487e-09 Final line search alpha, max atom move = 1 6.05487e-09 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.053 | 25.053 | 25.053 | 0.0 | 97.09 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 0.05 Comm | 0.26512 | 0.26512 | 0.26512 | 0.0 | 1.03 Output | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.00 Modify | 0.0065074 | 0.0065074 | 0.0065074 | 0.0 | 0.03 Other | | 0.4644 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 1196.72 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327874 -10.208163 -10.208163 -4.3740074 1.3248325 -0.481335 -13.96552 -10.208163 0 327900 -10.208249 -10.208249 0.46370905 -0.44168623 0.72361479 1.1091986 -10.208249 0 328000 -10.208255 -10.208255 -0.024310944 0.015724537 0.28961128 -0.37826865 -10.208255 0 328100 -10.208256 -10.208256 -0.060178189 -0.064762471 -0.064561255 -0.051210841 -10.208256 0 328200 -10.208256 -10.208256 -0.069005747 -0.048789363 -0.058225341 -0.10000254 -10.208256 0 328300 -10.208256 -10.208256 -0.021517296 -0.026661134 -0.027405093 -0.010485659 -10.208256 0 328400 -10.208256 -10.208256 -0.0025882473 0.0027428194 0.0021744733 -0.012682035 -10.208256 0 328500 -10.208256 -10.208256 0.0015812796 0.0020282394 0.0016704929 0.0010451066 -10.208256 0 328587 -10.208256 -10.208256 -1.4834305e-06 -3.181145e-05 -3.7762263e-05 6.5123421e-05 -10.208256 0 Loop time of 16.6332 on 1 procs for 713 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2081627335 -10.2082558687 -10.2082558687 Force two-norm initial, final = 0.0375752 2.96008e-07 Force max component initial, final = 0.0366536 1.70921e-07 Final line search alpha, max atom move = 0.5 8.54607e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.139 | 16.139 | 16.139 | 0.0 | 97.03 Neigh | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.10 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.92 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 0.01 Other | | 0.3215 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328587 -10.211056 -10.211056 -5.8085296 1.6418723 -0.60668611 -18.460775 -10.211056 0 328600 -10.211191 -10.211191 -2.047001 -4.5182887 2.0181622 -3.6408764 -10.211191 0 328700 -10.211216 -10.211216 0.35959171 0.28444261 0.078802995 0.71552953 -10.211216 0 328800 -10.211219 -10.211219 0.072555043 0.29828677 -0.11522693 0.034605291 -10.211219 0 328900 -10.211221 -10.211221 0.022448854 0.10192943 -0.10215332 0.067570448 -10.211221 0 329000 -10.211223 -10.211223 -0.064382799 -0.046279808 -0.064281554 -0.082587035 -10.211223 0 329100 -10.211223 -10.211223 -0.011737294 -0.016648354 -0.010059007 -0.0085045209 -10.211223 0 329200 -10.211223 -10.211223 -0.0023458327 -0.0067626607 -0.00023406415 -4.0773146e-05 -10.211223 0 329300 -10.211223 -10.211223 3.6735273e-05 4.5578358e-05 -7.3184076e-05 0.00013781154 -10.211223 0 329400 -10.211223 -10.211223 -3.2918233e-05 9.5473907e-06 -3.6353418e-05 -7.1948671e-05 -10.211223 0 329500 -10.211223 -10.211223 -1.5588951e-07 -1.6295898e-07 -2.3620069e-07 -6.8508868e-08 -10.211223 0 329600 -10.211223 -10.211223 -6.7857067e-09 -1.2045381e-08 -1.2987804e-08 4.6760645e-09 -10.211223 0 329694 -10.211223 -10.211223 3.5369953e-11 7.7230786e-11 4.0196238e-11 -1.1317164e-11 -10.211223 0 Loop time of 26.7419 on 1 procs for 1107 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 = -10.2110562902 -10.2112226393 -10.2112226393 Force two-norm initial, final = 0.0496434 3.26455e-13 Force max component initial, final = 0.0484418 2.02595e-13 Final line search alpha, max atom move = 1 2.02595e-13 Iterations, force evaluations = 1107 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.969 | 25.969 | 25.969 | 0.0 | 97.11 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 0.09 Comm | 0.2535 | 0.2535 | 0.2535 | 0.0 | 0.95 Output | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.00 Modify | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 0.01 Other | | 0.4899 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329694 -10.214741 -10.214741 -7.265272 1.842576 -0.74332737 -22.895065 -10.214741 0 329700 -10.214914 -10.214914 0.73636465 1.7478909 1.8549936 -1.3937905 -10.214914 0 329800 -10.215 -10.215 0.19380115 0.32721695 0.0051995759 0.24898693 -10.215 0 329900 -10.215001 -10.215001 0.0066257162 0.028321952 -0.015846724 0.0074019203 -10.215001 0 330000 -10.215001 -10.215001 -0.013387312 0.01553032 -0.03227348 -0.023418776 -10.215001 0 330100 -10.215001 -10.215001 0.0027056804 0.0028628074 0.00013442409 0.0051198096 -10.215001 0 330200 -10.215001 -10.215001 -0.00013867545 0.00061216816 -0.00038544154 -0.00064275297 -10.215001 0 330300 -10.215001 -10.215001 -1.9599131e-06 -2.7337921e-06 -2.7771002e-07 -2.8682371e-06 -10.215001 0 330311 -10.215001 -10.215001 2.0552916e-07 6.6038221e-06 -1.0757071e-05 4.7698364e-06 -10.215001 0 Loop time of 15.8077 on 1 procs for 617 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 = -10.2147405704 -10.215000897 -10.215000897 Force two-norm initial, final = 0.0615182 3.56251e-08 Force max component initial, final = 0.0600609 2.82105e-08 Final line search alpha, max atom move = 1 2.82105e-08 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.341 | 15.341 | 15.341 | 0.0 | 97.05 Neigh | 0.046068 | 0.046068 | 0.046068 | 0.0 | 0.29 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.98 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.01 Other | | 0.2635 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139000 ave 139000 max 139000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139000 Ave neighs/atom = 1198.28 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330311 -10.219235 -10.219235 -8.6584617 1.9075269 -0.84802309 -27.034889 -10.219235 0 330400 -10.219605 -10.219605 0.11321705 0.1022032 0.11669286 0.12075509 -10.219605 0 330500 -10.219607 -10.219607 0.094655915 0.11392257 0.01399831 0.15604686 -10.219607 0 330600 -10.219607 -10.219607 0.0019946014 0.024513092 0.024446168 -0.042975457 -10.219607 0 330700 -10.219607 -10.219607 -0.002912016 -0.040548761 0.026812502 0.0050002107 -10.219607 0 330800 -10.219607 -10.219607 0.0074969456 -0.0067557678 0.014519155 0.01472745 -10.219607 0 330900 -10.219607 -10.219607 -0.0046659404 -0.010035522 -0.0098734453 0.005911146 -10.219607 0 331000 -10.219607 -10.219607 -0.0016032299 -0.0053167722 -0.012267216 0.012774299 -10.219607 0 331100 -10.219607 -10.219607 0.00061531975 0.0028820984 0.0013590044 -0.0023951435 -10.219607 0 331200 -10.219607 -10.219607 0.00044692423 -0.00041634653 -0.00056112186 0.0023182411 -10.219607 0 331300 -10.219607 -10.219607 -7.410886e-06 -6.309886e-06 -1.9072396e-06 -1.4015532e-05 -10.219607 0 331400 -10.219607 -10.219607 2.6664882e-06 1.4796187e-06 2.7879126e-06 3.7319334e-06 -10.219607 0 331492 -10.219607 -10.219607 -9.7892604e-09 -1.0976054e-08 -6.7795109e-09 -1.1612216e-08 -10.219607 0 Loop time of 32.5273 on 1 procs for 1181 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 = -10.2192353345 -10.2196068837 -10.2196068837 Force two-norm initial, final = 0.0725901 5.46344e-11 Force max component initial, final = 0.0708966 3.04523e-11 Final line search alpha, max atom move = 1 3.04523e-11 Iterations, force evaluations = 1181 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.709 | 30.709 | 30.709 | 0.0 | 94.41 Neigh | 0.065451 | 0.065451 | 0.065451 | 0.0 | 0.20 Comm | 0.48474 | 0.48474 | 0.48474 | 0.0 | 1.49 Output | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Modify | 0.062879 | 0.062879 | 0.062879 | 0.0 | 0.19 Other | | 1.204 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138977 ave 138977 max 138977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138977 Ave neighs/atom = 1198.08 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 : 331492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331492 -10.224536 -10.224536 -9.9820234 1.8243617 -0.92574407 -30.844688 -10.224536 0 331500 -10.224896 -10.224896 -4.669811 6.760336 -23.104419 2.3346501 -10.224896 0 331600 -10.225016 -10.225016 0.019284786 -1.2882624 1.439657 -0.093540284 -10.225016 0 331700 -10.225029 -10.225029 -0.11507869 -0.32722103 -0.063710358 0.045695308 -10.225029 0 331800 -10.22503 -10.22503 -0.080938903 -0.017789797 -0.28942382 0.064396911 -10.22503 0 331900 -10.22503 -10.22503 -0.030479646 -0.1278654 -0.047672298 0.084098757 -10.22503 0 332000 -10.22503 -10.22503 0.023844105 0.063973405 -0.025224518 0.032783427 -10.22503 0 332100 -10.22503 -10.22503 0.00031058029 -6.2140554e-05 -0.009269293 0.010263174 -10.22503 0 332200 -10.22503 -10.22503 -0.0016010627 -0.002547178 -0.00075725571 -0.0014987544 -10.22503 0 332300 -10.22503 -10.22503 0.0014590823 0.001226608 0.0019111313 0.0012395077 -10.22503 0 332400 -10.22503 -10.22503 -0.00012876504 -7.0993465e-05 -0.00026515693 -5.0144728e-05 -10.22503 0 332500 -10.22503 -10.22503 6.0456554e-07 2.0353727e-06 1.5704843e-07 -3.7872452e-07 -10.22503 0 332549 -10.22503 -10.22503 -1.9194025e-09 1.3275882e-09 -1.6413918e-08 9.3281223e-09 -10.22503 0 Loop time of 23.1004 on 1 procs for 1057 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2245358211 -10.2250299176 -10.2250299176 Force two-norm initial, final = 0.0827558 1.91344e-09 Force max component initial, final = 0.0808547 4.54689e-10 Final line search alpha, max atom move = 0.5 2.27344e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.479 | 22.479 | 22.479 | 0.0 | 97.31 Neigh | 0.081089 | 0.081089 | 0.081089 | 0.0 | 0.35 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.68 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.0026717 | 0.0026717 | 0.0026717 | 0.0 | 0.01 Other | | 0.381 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 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 : 332549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332549 -10.230587 -10.230587 -11.117457 1.5528957 -0.91249188 -33.992775 -10.230587 0 332600 -10.231176 -10.231176 -3.5031541 -2.6514346 -8.0874486 0.22942084 -10.231176 0 332700 -10.231197 -10.231197 -0.45934307 -0.52343452 -0.44402026 -0.41057443 -10.231197 0 332800 -10.231198 -10.231198 0.30395235 0.47304258 0.34101129 0.097803178 -10.231198 0 332900 -10.231199 -10.231199 0.029072245 0.0036527283 0.03041982 0.053144188 -10.231199 0 333000 -10.2312 -10.2312 0.016419725 0.0033991021 0.054013261 -0.0081531883 -10.2312 0 333100 -10.2312 -10.2312 -0.018931918 -0.033816681 0.013808895 -0.036787968 -10.2312 0 333200 -10.2312 -10.2312 -0.0034706476 -0.0041503896 0.0049494587 -0.011211012 -10.2312 0 333300 -10.2312 -10.2312 -0.0088465805 -0.013138779 -0.0076188658 -0.0057820962 -10.2312 0 333400 -10.2312 -10.2312 0.00082881305 -3.4117199e-05 0.0028893661 -0.00036880976 -10.2312 0 333500 -10.2312 -10.2312 0.00094422216 0.0025149231 -0.0017672898 0.0020850332 -10.2312 0 333600 -10.2312 -10.2312 -0.0013894353 -0.0010277087 -0.0014626075 -0.0016779896 -10.2312 0 333700 -10.2312 -10.2312 -4.7482355e-05 0.00014075285 -0.00043326537 0.00015006546 -10.2312 0 333800 -10.2312 -10.2312 6.0936295e-05 7.1740793e-05 6.1677055e-05 4.9391038e-05 -10.2312 0 333870 -10.2312 -10.2312 -9.7477063e-07 -6.1410605e-06 4.7973153e-06 -1.5805667e-06 -10.2312 0 Loop time of 31.2312 on 1 procs for 1321 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 = -10.2305868038 -10.2311999733 -10.2311999733 Force two-norm initial, final = 0.091133 2.08651e-08 Force max component initial, final = 0.0890658 1.60809e-08 Final line search alpha, max atom move = 1 1.60809e-08 Iterations, force evaluations = 1321 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.514 | 30.514 | 30.514 | 0.0 | 97.70 Neigh | 0.060788 | 0.060788 | 0.060788 | 0.0 | 0.19 Comm | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.62 Output | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.00 Modify | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 0.01 Other | | 0.4592 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 1197.66 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 : 333870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333870 -10.237234 -10.237234 -11.930291 0.98654526 -0.78512662 -35.992292 -10.237234 0 333900 -10.237871 -10.237871 -0.33922474 1.3654882 -6.0858581 3.7026957 -10.237871 0 334000 -10.237936 -10.237936 -0.060994203 -0.050260148 -0.053484413 -0.079238047 -10.237936 0 334100 -10.237936 -10.237936 -0.085477196 -0.067881292 -0.06382311 -0.12472719 -10.237936 0 334200 -10.237936 -10.237936 0.08477433 0.068415924 0.065624101 0.12028296 -10.237936 0 334300 -10.237936 -10.237936 -0.0047648656 -0.033596717 0.00021811858 0.019084001 -10.237936 0 334400 -10.237936 -10.237936 0.000102433 7.2676343e-05 0.0002616403 -2.7017634e-05 -10.237936 0 334454 -10.237936 -10.237936 -2.7220007e-05 -4.4282098e-05 -0.000158532 0.00012115408 -10.237936 0 Loop time of 13.3146 on 1 procs for 584 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 = -10.2372341005 -10.2379364654 -10.2379364654 Force two-norm initial, final = 0.0964265 6.15002e-07 Force max component initial, final = 0.0942573 4.14974e-07 Final line search alpha, max atom move = 1 4.14974e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 97.26 Neigh | 0.062836 | 0.062836 | 0.062836 | 0.0 | 0.47 Comm | 0.085626 | 0.085626 | 0.085626 | 0.0 | 0.64 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.2148 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 1198.05 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 : 334454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334454 -10.244158 -10.244158 -12.136153 0.16726411 -0.43496157 -36.140762 -10.244158 0 334500 -10.244843 -10.244843 0.0078261787 -3.9763795 2.6169568 1.3829013 -10.244843 0 334600 -10.244878 -10.244878 0.0012567107 -0.19124663 -0.33134681 0.52636358 -10.244878 0 334700 -10.244878 -10.244878 0.0040249132 0.011323943 0.01541449 -0.014663693 -10.244878 0 334800 -10.244878 -10.244878 0.0043689077 -0.0015484051 -0.00028235377 0.014937482 -10.244878 0 334900 -10.244878 -10.244878 0.0021707181 0.0016920793 0.0013446539 0.003475421 -10.244878 0 334986 -10.244878 -10.244878 0.00025142472 0.00042941693 0.00043938353 -0.00011452629 -10.244878 0 Loop time of 12.0293 on 1 procs for 532 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 = -10.244157674 -10.2448783331 -10.2448783331 Force two-norm initial, final = 0.0967843 1.84393e-06 Force max component initial, final = 0.0945965 1.14953e-06 Final line search alpha, max atom move = 1 1.14953e-06 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 97.03 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.83 Comm | 0.075598 | 0.075598 | 0.075598 | 0.0 | 0.63 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.01 Other | | 0.1804 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 334986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334986 -10.25079 -10.25079 -11.411479 -1.0294931 0.19841949 -33.403363 -10.25079 0 335000 -10.25132 -10.25132 -1.2082191 -1.2802673 -1.4746743 -0.86971573 -10.25132 0 335100 -10.251413 -10.251413 0.069313499 0.060867725 0.14639651 0.00067625781 -10.251413 0 335200 -10.251414 -10.251414 0.020260752 0.0144649 0.040555231 0.0057621258 -10.251414 0 335300 -10.251414 -10.251414 0.03120903 0.013236326 0.048163499 0.032227266 -10.251414 0 335400 -10.251414 -10.251414 0.001247107 7.2700814e-05 0.0026207729 0.0010478474 -10.251414 0 335500 -10.251414 -10.251414 0.0001530131 0.00060683051 -0.00020083933 5.3048129e-05 -10.251414 0 335600 -10.251414 -10.251414 1.5237798e-05 -2.557695e-05 6.0674729e-05 1.0615614e-05 -10.251414 0 335689 -10.251414 -10.251414 -9.7234239e-07 5.00642e-07 -3.7288298e-06 3.1116066e-07 -10.251414 0 Loop time of 14.9321 on 1 procs for 703 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 = -10.2507902464 -10.2514139467 -10.2514139467 Force two-norm initial, final = 0.0895077 1.22629e-08 Force max component initial, final = 0.0873862 9.75071e-09 Final line search alpha, max atom move = 1 9.75071e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.557 | 14.557 | 14.557 | 0.0 | 97.49 Neigh | 0.049725 | 0.049725 | 0.049725 | 0.0 | 0.33 Comm | 0.098646 | 0.098646 | 0.098646 | 0.0 | 0.66 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.01 Other | | 0.2244 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139280 ave 139280 max 139280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139280 Ave neighs/atom = 1200.69 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 : 335689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335689 -10.256289 -10.256289 -9.3298344 -2.3902543 1.2473474 -26.846596 -10.256289 0 335700 -10.256613 -10.256613 -2.5168099 -2.6180354 -2.2030705 -2.7293237 -10.256613 0 335800 -10.256693 -10.256693 0.0087870011 0.053030183 0.044072971 -0.070742151 -10.256693 0 335900 -10.256693 -10.256693 0.024229967 -0.026600654 0.03252096 0.066769593 -10.256693 0 336000 -10.256693 -10.256693 0.0049385786 0.0073489474 0.0069304691 0.0005363193 -10.256693 0 336054 -10.256693 -10.256693 2.2427816e-06 7.8831902e-06 -4.0711859e-05 3.9557014e-05 -10.256693 0 Loop time of 9.23786 on 1 procs for 365 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2562887896 -10.2566931713 -10.2566931713 Force two-norm initial, final = 0.0722726 5.79028e-07 Force max component initial, final = 0.0702004 1.51542e-07 Final line search alpha, max atom move = 0.5 7.57711e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9179 | 8.9179 | 8.9179 | 0.0 | 96.54 Neigh | 0.098372 | 0.098372 | 0.098372 | 0.0 | 1.06 Comm | 0.053946 | 0.053946 | 0.053946 | 0.0 | 0.58 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.1665 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 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 : 336054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336054 -10.25969 -10.25969 -5.7409277 -3.7818729 2.6541675 -16.095078 -10.25969 0 336100 -10.259834 -10.259834 -0.179198 -0.44570406 -0.21396635 0.1220764 -10.259834 0 336200 -10.259838 -10.259838 0.042446418 -0.017359052 0.095921914 0.048776392 -10.259838 0 336300 -10.259838 -10.259838 -0.081494296 0.010750305 -0.036027581 -0.21920561 -10.259838 0 336400 -10.259839 -10.259839 -0.051629024 -0.073198071 -0.052795114 -0.028893887 -10.259839 0 336500 -10.259839 -10.259839 0.0043102441 0.0014582405 0.0079091305 0.0035633612 -10.259839 0 336600 -10.259839 -10.259839 0.00054757744 -0.00042661707 0.0011531809 0.00091616852 -10.259839 0 336700 -10.259839 -10.259839 2.3340561e-05 3.2242901e-05 -4.220477e-06 4.1999259e-05 -10.259839 0 336701 -10.259839 -10.259839 -0.00011171212 0.000112843 -0.00019417916 -0.00025380018 -10.259839 0 Loop time of 13.5647 on 1 procs for 647 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 = -10.2596900445 -10.2598385919 -10.2598385919 Force two-norm initial, final = 0.0448288 9.09275e-07 Force max component initial, final = 0.0420714 6.63448e-07 Final line search alpha, max atom move = 1 6.63448e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 97.51 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 0.22 Comm | 0.093872 | 0.093872 | 0.093872 | 0.0 | 0.69 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.01 Other | | 0.2123 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 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 : 336701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336701 -10.260341 -10.260341 -1.0616531 -4.9215415 4.2066523 -2.4700702 -10.260341 0 336800 -10.260353 -10.260353 -0.11269825 -0.12159396 0.032198309 -0.2486991 -10.260353 0 336900 -10.260353 -10.260353 -0.0091578681 -0.029043781 0.18787805 -0.18630787 -10.260353 0 337000 -10.260353 -10.260353 -0.10832653 -0.13265408 -0.088168449 -0.10415707 -10.260353 0 337100 -10.260354 -10.260354 -0.00078384056 -0.00051082015 -0.00070665226 -0.0011340493 -10.260354 0 337200 -10.260354 -10.260354 -0.00055936219 -0.0024554502 0.003135755 -0.0023583914 -10.260354 0 337300 -10.260354 -10.260354 0.00075235987 0.0021772421 0.0015849112 -0.0015050737 -10.260354 0 337400 -10.260354 -10.260354 0.00040855081 0.00063074053 0.00011255015 0.00048236175 -10.260354 0 337472 -10.260354 -10.260354 -6.631773e-06 -3.1973833e-05 -9.6584782e-06 2.1736993e-05 -10.260354 0 Loop time of 22.1432 on 1 procs for 771 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2603405892 -10.2603535928 -10.2603535928 Force two-norm initial, final = 0.0183233 1.86749e-07 Force max component initial, final = 0.0128619 8.35657e-08 Final line search alpha, max atom move = 0.5 4.17828e-08 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.603 | 21.603 | 21.603 | 0.0 | 97.56 Neigh | 0.005389 | 0.005389 | 0.005389 | 0.0 | 0.02 Comm | 0.21171 | 0.21171 | 0.21171 | 0.0 | 0.96 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.01 Other | | 0.3205 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139469 ave 139469 max 139469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139469 Ave neighs/atom = 1202.32 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 : 337472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337472 -10.258351 -10.258351 3.6349605 -5.5960551 5.5182102 10.982727 -10.258351 0 337500 -10.258408 -10.258408 0.21526997 0.46312115 0.34125551 -0.15856675 -10.258408 0 337600 -10.258414 -10.258414 0.33865162 0.42381684 0.14050805 0.45162996 -10.258414 0 337700 -10.258417 -10.258417 0.16887444 0.2787806 0.15977624 0.068066489 -10.258417 0 337800 -10.258417 -10.258417 0.10146251 0.11293259 -0.0015375749 0.19299252 -10.258417 0 337900 -10.258419 -10.258419 -0.042401586 -0.0029989408 -0.053392738 -0.070813079 -10.258419 0 338000 -10.258419 -10.258419 -0.01118246 -0.017822193 -0.016238765 0.00051357695 -10.258419 0 338100 -10.258419 -10.258419 0.0079963694 0.012803208 0.022165245 -0.010979344 -10.258419 0 338200 -10.258419 -10.258419 -0.0039757959 0.011574688 -0.0099129867 -0.01358909 -10.258419 0 338300 -10.258419 -10.258419 0.0012807304 0.0013609622 0.002528888 -4.7658919e-05 -10.258419 0 338307 -10.258419 -10.258419 -2.9675921e-05 -0.00036444836 0.00017727017 9.8150429e-05 -10.258419 0 Loop time of 19.3686 on 1 procs for 835 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583506177 -10.2584186466 -10.2584186466 Force two-norm initial, final = 0.0359466 2.17306e-06 Force max component initial, final = 0.028701 9.52687e-07 Final line search alpha, max atom move = 1 9.52687e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.938 | 18.938 | 18.938 | 0.0 | 97.78 Neigh | 0.011156 | 0.011156 | 0.011156 | 0.0 | 0.06 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.62 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.01 Other | | 0.2973 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338307 -10.254542 -10.254542 7.2318117 -5.7306367 6.2259382 21.200134 -10.254542 0 338400 -10.254757 -10.254757 -0.016700215 -1.3571706 -0.35619961 1.6632696 -10.254757 0 338500 -10.25476 -10.25476 -0.075166199 -0.035116822 -0.06783301 -0.12254876 -10.25476 0 338600 -10.25476 -10.25476 0.018263859 0.034987716 0.026180986 -0.0063771249 -10.25476 0 338700 -10.25476 -10.25476 0.0012298512 0.00095273318 0.0020738184 0.00066300195 -10.25476 0 338800 -10.25476 -10.25476 0.00051887213 0.0010281597 2.1540706e-05 0.00050691597 -10.25476 0 338883 -10.25476 -10.25476 -8.5251787e-05 -0.00016019636 -2.581019e-05 -6.9748807e-05 -10.25476 0 Loop time of 13.4108 on 1 procs for 576 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2545418453 -10.2547596416 -10.2547596416 Force two-norm initial, final = 0.0609632 5.73569e-07 Force max component initial, final = 0.0554088 4.1887e-07 Final line search alpha, max atom move = 1 4.1887e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.555 | 12.555 | 12.555 | 0.0 | 93.62 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 0.25 Comm | 0.1911 | 0.1911 | 0.1911 | 0.0 | 1.43 Output | 0.008584 | 0.008584 | 0.008584 | 0.0 | 0.06 Modify | 0.045495 | 0.045495 | 0.045495 | 0.0 | 0.34 Other | | 0.5771 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139301 ave 139301 max 139301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139301 Ave neighs/atom = 1200.87 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 : 338883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338883 -10.250873 -10.250873 7.450217 1.5667059 -0.35155138 21.135497 -10.250873 0 338900 -10.251051 -10.251051 -0.08791906 0.027163588 -0.84560687 0.5546861 -10.251051 0 339000 -10.251083 -10.251083 -0.087163617 0.0025214293 -0.10472625 -0.15928603 -10.251083 0 339100 -10.251083 -10.251083 -0.064781803 -0.058491632 -0.077448412 -0.058405366 -10.251083 0 339200 -10.251083 -10.251083 -0.042347842 -0.022504572 -0.045531681 -0.059007274 -10.251083 0 339300 -10.251083 -10.251083 0.014978768 0.019626895 0.029891766 -0.0045823573 -10.251083 0 339400 -10.251083 -10.251083 0.0053061362 0.0092934055 -0.011201023 0.017826026 -10.251083 0 339500 -10.251083 -10.251083 -0.010130346 -0.015993281 -0.0072249627 -0.0071727935 -10.251083 0 339600 -10.251083 -10.251083 4.8563479e-05 -0.000869831 0.0015196227 -0.0005041013 -10.251083 0 339700 -10.251083 -10.251083 0.00037646907 0.00029007965 0.00056830948 0.00027101809 -10.251083 0 339800 -10.251083 -10.251083 -0.00044928163 -0.00020182745 -0.00068580895 -0.00046020849 -10.251083 0 339900 -10.251083 -10.251083 4.4288764e-05 0.00013788221 -5.886095e-05 5.3845033e-05 -10.251083 0 339940 -10.251083 -10.251083 -2.1937626e-07 1.515342e-07 -3.5507765e-08 -7.7415523e-07 -10.251083 0 Loop time of 19.6575 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2508731241 -10.2510832343 -10.2510832343 Force two-norm initial, final = 0.0567775 5.26947e-08 Force max component initial, final = 0.0552532 1.19147e-08 Final line search alpha, max atom move = 0.5 5.95736e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 97.69 Neigh | 0.033776 | 0.033776 | 0.033776 | 0.0 | 0.17 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 0.61 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 0.2971 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139189 ave 139189 max 139189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139189 Ave neighs/atom = 1199.91 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 : 339940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339940 -10.245828 -10.245828 9.944653 -4.8539041 5.3971469 29.290716 -10.245828 0 340000 -10.246207 -10.246207 0.18986754 0.10804361 0.26631086 0.19524814 -10.246207 0 340100 -10.246217 -10.246217 0.0054916128 -0.0036755379 0.028497216 -0.0083468397 -10.246217 0 340200 -10.246217 -10.246217 -2.9668637e-07 -0.007672477 0.0012779437 0.0063936432 -10.246217 0 340300 -10.246217 -10.246217 -0.00026830498 -0.00030220875 -0.0002044409 -0.0002982653 -10.246217 0 340400 -10.246217 -10.246217 6.2173363e-05 -0.00012732842 0.00017314409 0.00014070442 -10.246217 0 340431 -10.246217 -10.246217 -2.221429e-06 -4.3654447e-05 6.958278e-05 -3.259262e-05 -10.246217 0 Loop time of 9.36745 on 1 procs for 491 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.245828183 -10.2462170549 -10.2462170549 Force two-norm initial, final = 0.0807232 2.37081e-07 Force max component initial, final = 0.0765924 1.81999e-07 Final line search alpha, max atom move = 1 1.81999e-07 Iterations, force evaluations = 491 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1282 | 9.1282 | 9.1282 | 0.0 | 97.45 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 0.40 Comm | 0.058468 | 0.058468 | 0.058468 | 0.0 | 0.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.1421 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 340431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340431 -10.241008 -10.241008 9.9735728 -4.4917715 4.9095745 29.502915 -10.241008 0 340500 -10.241385 -10.241385 -0.12279662 -0.16863507 -0.12025864 -0.079496141 -10.241385 0 340600 -10.241395 -10.241395 -0.038144907 -0.047253471 -0.047159878 -0.020021371 -10.241395 0 340700 -10.241395 -10.241395 0.02803215 0.02545041 0.011583453 0.047062586 -10.241395 0 340800 -10.241395 -10.241395 -0.00020470955 0.00024131197 0.0010111804 -0.001866621 -10.241395 0 340900 -10.241395 -10.241395 -6.9060785e-05 0.00019780295 -0.00013404592 -0.00027093938 -10.241395 0 341000 -10.241395 -10.241395 -8.5024574e-07 9.2610808e-07 -1.8357072e-06 -1.6411381e-06 -10.241395 0 341100 -10.241395 -10.241395 -1.3712283e-07 7.500463e-08 -2.740801e-07 -2.1229302e-07 -10.241395 0 341200 -10.241395 -10.241395 -5.35616e-09 -2.9429987e-09 3.4920806e-09 -1.6617562e-08 -10.241395 0 341300 -10.241395 -10.241395 2.5087376e-10 -2.847695e-10 -1.4041276e-10 1.1778036e-09 -10.241395 0 341308 -10.241395 -10.241395 -1.4094821e-09 -2.2094436e-09 -2.0165358e-09 -2.4670437e-12 -10.241395 0 Loop time of 16.3948 on 1 procs for 877 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2410077443 -10.2413946383 -10.2413946383 Force two-norm initial, final = 0.0809101 7.99635e-12 Force max component initial, final = 0.0771739 5.7822e-12 Final line search alpha, max atom move = 1 5.7822e-12 Iterations, force evaluations = 877 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.003 | 16.003 | 16.003 | 0.0 | 97.61 Neigh | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.25 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.61 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.01 Other | | 0.2481 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139229 ave 139229 max 139229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139229 Ave neighs/atom = 1200.25 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 : 341308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341308 -10.236689 -10.236689 9.0860697 -3.9915597 4.2062303 27.043538 -10.236689 0 341400 -10.23701 -10.23701 0.1449794 0.57022211 -0.18820903 0.052925116 -10.23701 0 341500 -10.237012 -10.237012 0.053556073 0.12723789 0.070193095 -0.036762769 -10.237012 0 341600 -10.237013 -10.237013 0.01555833 0.025057881 0.05836564 -0.03674853 -10.237013 0 341700 -10.237013 -10.237013 0.004816186 0.012199494 0.012558741 -0.010309677 -10.237013 0 341800 -10.237013 -10.237013 0.0037765605 -0.053752311 0.056233563 0.0088484295 -10.237013 0 341900 -10.237013 -10.237013 -0.0075386818 -0.009109859 -0.0082408618 -0.0052653246 -10.237013 0 342000 -10.237013 -10.237013 -0.0007312365 0.0031066995 -0.0077675381 0.0024671292 -10.237013 0 342100 -10.237013 -10.237013 -0.0015749347 -0.0047763935 0.00085209124 -0.00080050174 -10.237013 0 342200 -10.237013 -10.237013 5.1899254e-05 0.0001891394 -5.8784168e-05 2.5342536e-05 -10.237013 0 342300 -10.237013 -10.237013 -3.4017209e-06 -1.4451892e-05 5.077649e-06 -8.3091981e-07 -10.237013 0 342372 -10.237013 -10.237013 -1.1657376e-07 8.0183022e-08 -1.2398991e-07 -3.0591438e-07 -10.237013 0 Loop time of 19.988 on 1 procs for 1064 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2366888194 -10.2370126348 -10.2370126348 Force two-norm initial, final = 0.0739999 1.1594e-09 Force max component initial, final = 0.0707658 8.00468e-10 Final line search alpha, max atom move = 0.5 4.00234e-10 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 97.77 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.10 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.61 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 0.01 Other | | 0.3017 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139218 ave 139218 max 139218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139218 Ave neighs/atom = 1200.16 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 : 342372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342372 -10.233054 -10.233054 7.7504196 -3.3036112 3.4379332 23.116937 -10.233054 0 342400 -10.233272 -10.233272 0.020894824 0.16771539 0.16246099 -0.26749191 -10.233272 0 342500 -10.233291 -10.233291 0.070546153 -0.17239681 0.10295249 0.28108278 -10.233291 0 342600 -10.233291 -10.233291 -0.091554535 -0.040280087 -0.11953855 -0.11484497 -10.233291 0 342700 -10.233291 -10.233291 0.017593894 0.017360748 0.024956493 0.010464441 -10.233291 0 342800 -10.233291 -10.233291 0.00046633052 0.0012052328 -8.0705208e-05 0.00027446393 -10.233291 0 342900 -10.233291 -10.233291 -1.7241222e-06 3.5886746e-06 1.2201986e-05 -2.0963027e-05 -10.233291 0 342926 -10.233291 -10.233291 -6.0688057e-07 1.7756181e-07 -1.6786852e-06 -3.1951831e-07 -10.233291 0 Loop time of 10.3211 on 1 procs for 554 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2330539283 -10.233290874 -10.233290874 Force two-norm initial, final = 0.0631526 6.76771e-09 Force max component initial, final = 0.060511 4.39526e-09 Final line search alpha, max atom move = 0.5 2.19763e-09 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 97.59 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.26 Comm | 0.063472 | 0.063472 | 0.063472 | 0.0 | 0.61 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.01 Other | | 0.1573 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139151 ave 139151 max 139151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139151 Ave neighs/atom = 1199.58 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 : 342926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342926 -10.230186 -10.230186 6.1295348 -2.6312864 2.6319754 18.387915 -10.230186 0 343000 -10.230331 -10.230331 0.37972215 0.75190813 -0.24403434 0.63129266 -10.230331 0 343100 -10.230336 -10.230336 -0.17353784 -0.054924902 -0.093644748 -0.37204389 -10.230336 0 343200 -10.230336 -10.230336 -0.077895246 0.11294734 -0.15644256 -0.19019052 -10.230336 0 343300 -10.230337 -10.230337 0.032811905 0.06481444 0.048124312 -0.014503037 -10.230337 0 343400 -10.230337 -10.230337 0.0014623049 -0.0044222751 -0.0050123781 0.013821568 -10.230337 0 343500 -10.230337 -10.230337 -0.0017303314 -0.00027831876 0.00089316994 -0.0058058453 -10.230337 0 343600 -10.230337 -10.230337 6.6835033e-05 5.2419812e-05 6.5648023e-05 8.2437266e-05 -10.230337 0 343632 -10.230337 -10.230337 9.0546702e-09 4.863664e-06 -4.8793148e-06 4.2814872e-08 -10.230337 0 Loop time of 13.2803 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2301861592 -10.230337167 -10.230337167 Force two-norm initial, final = 0.0501965 3.02883e-08 Force max component initial, final = 0.0481464 1.27785e-08 Final line search alpha, max atom move = 0.5 6.38927e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 97.53 Neigh | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.34 Comm | 0.081838 | 0.081838 | 0.081838 | 0.0 | 0.62 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.01 Other | | 0.1993 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 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 : 343632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343632 -10.228118 -10.228118 4.4104384 -1.8837851 1.8552634 13.259837 -10.228118 0 343700 -10.228194 -10.228194 -0.057666527 -0.11431232 0.31496396 -0.37365122 -10.228194 0 343800 -10.228198 -10.228198 -0.39690687 -0.39393013 -0.4719008 -0.32488966 -10.228198 0 343900 -10.228198 -10.228198 0.008378951 0.017381334 -0.012235858 0.019991377 -10.228198 0 344000 -10.228198 -10.228198 2.5021715e-05 -0.0011707878 -0.0015188357 0.0027646885 -10.228198 0 344100 -10.228198 -10.228198 1.3961891e-06 5.4992846e-05 -2.4955817e-05 -2.5848462e-05 -10.228198 0 344200 -10.228198 -10.228198 -9.8440603e-07 -3.5919961e-07 -4.3207322e-07 -2.1619453e-06 -10.228198 0 344249 -10.228198 -10.228198 -1.8370932e-06 -1.0831309e-06 -1.0010167e-06 -3.427132e-06 -10.228198 0 Loop time of 11.5195 on 1 procs for 617 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2281184323 -10.2281984933 -10.2281984933 Force two-norm initial, final = 0.0361844 1.0025e-08 Force max component initial, final = 0.0347274 8.97554e-09 Final line search alpha, max atom move = 1 8.97554e-09 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 97.72 Neigh | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.15 Comm | 0.069248 | 0.069248 | 0.069248 | 0.0 | 0.60 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.01 Other | | 0.1742 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139095 ave 139095 max 139095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139095 Ave neighs/atom = 1199.09 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344249 -10.22686 -10.22686 2.6838825 -1.1481235 1.1031383 8.0966327 -10.22686 0 344300 -10.22689 -10.22689 0.08238975 0.081316371 0.032795362 0.13305752 -10.22689 0 344400 -10.226891 -10.226891 0.093703459 0.16779477 0.08703881 0.026276798 -10.226891 0 344500 -10.226891 -10.226891 0.0016092424 0.0037321412 0.00059213754 0.00050344842 -10.226891 0 344531 -10.226891 -10.226891 -9.3111894e-05 -0.00022008079 -9.1756162e-05 3.250127e-05 -10.226891 0 Loop time of 5.2959 on 1 procs for 282 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2268603165 -10.2268909696 -10.2268909696 Force two-norm initial, final = 0.0220893 9.33271e-07 Force max component initial, final = 0.0212087 5.7656e-07 Final line search alpha, max atom move = 1 5.7656e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1619 | 5.1619 | 5.1619 | 0.0 | 97.47 Neigh | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.36 Comm | 0.03324 | 0.03324 | 0.03324 | 0.0 | 0.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Other | | 0.08082 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139151 ave 139151 max 139151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139151 Ave neighs/atom = 1199.58 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344531 -10.226413 -10.226413 0.97485901 -0.39830616 0.40759371 2.9152895 -10.226413 0 344600 -10.226418 -10.226418 0.066967398 0.076988391 0.091418461 0.03249534 -10.226418 0 344700 -10.226418 -10.226418 -0.036382278 -0.016311072 -0.04015746 -0.052678303 -10.226418 0 344800 -10.226418 -10.226418 0.037748124 0.028372965 0.02277362 0.062097788 -10.226418 0 344900 -10.226418 -10.226418 0.0035794481 0.0051234646 0.0010041193 0.0046107603 -10.226418 0 345000 -10.226418 -10.226418 0.00094714024 0.0015318529 7.2652645e-05 0.0012369151 -10.226418 0 345100 -10.226418 -10.226418 8.4704843e-06 8.5786546e-06 1.7385396e-05 -5.5259754e-07 -10.226418 0 345200 -10.226418 -10.226418 1.0771202e-05 2.1081239e-05 9.5788147e-06 1.6535536e-06 -10.226418 0 345235 -10.226418 -10.226418 1.1202373e-07 1.8686463e-07 1.5952217e-07 -1.0315622e-08 -10.226418 0 Loop time of 13.2307 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2264129432 -10.2264177856 -10.2264177856 Force two-norm initial, final = 0.00798612 1.87959e-09 Force max component initial, final = 0.00763727 4.89557e-10 Final line search alpha, max atom move = 0.5 2.44778e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 97.83 Neigh | 0.0077288 | 0.0077288 | 0.0077288 | 0.0 | 0.06 Comm | 0.079421 | 0.079421 | 0.079421 | 0.0 | 0.60 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.01 Other | | 0.1981 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345235 -10.226776 -10.226776 -0.70548076 0.33531348 -0.29317451 -2.1585812 -10.226776 0 345300 -10.226779 -10.226779 -0.1768087 -0.061682025 -0.31424006 -0.15450402 -10.226779 0 345400 -10.226779 -10.226779 -0.031483576 -0.038383494 0.043720362 -0.099787597 -10.226779 0 345500 -10.226779 -10.226779 0.014113095 0.017167697 -0.0080536913 0.033225278 -10.226779 0 345600 -10.226779 -10.226779 -0.023670645 -0.02664998 -0.024603432 -0.019758522 -10.226779 0 345700 -10.226779 -10.226779 -0.00022725048 -0.00076415513 -0.00011327452 0.00019567822 -10.226779 0 345800 -10.226779 -10.226779 0.00020073832 6.6991423e-05 0.00023260179 0.00030262174 -10.226779 0 345900 -10.226779 -10.226779 4.3796045e-06 1.4626004e-05 1.9322062e-05 -2.0809252e-05 -10.226779 0 345951 -10.226779 -10.226779 -5.5221832e-09 6.1408892e-10 -5.3898021e-08 3.6717382e-08 -10.226779 0 Loop time of 13.6298 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2267761233 -10.226779281 -10.226779281 Force two-norm initial, final = 0.00594825 4.45931e-09 Force max component initial, final = 0.00565512 8.97034e-10 Final line search alpha, max atom move = 0.5 4.48517e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080829 | 0.080829 | 0.080829 | 0.0 | 0.59 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.2048 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139085 ave 139085 max 139085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139085 Ave neighs/atom = 1199.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345951 -10.227951 -10.227951 -2.3241632 1.0477027 -0.95498848 -7.0652039 -10.227951 0 346000 -10.227975 -10.227975 0.027614235 0.069381737 -0.13513772 0.14859869 -10.227975 0 346100 -10.227976 -10.227976 -0.0033502885 0.062004401 -0.13249338 0.060438113 -10.227976 0 346200 -10.227976 -10.227976 -0.022064842 -0.039552426 -0.028682513 0.002040412 -10.227976 0 346300 -10.227976 -10.227976 -0.044637074 -0.076606565 -0.018067039 -0.039237618 -10.227976 0 346400 -10.227976 -10.227976 0.00082733984 0.00020144574 -0.00026742055 0.0025479943 -10.227976 0 346500 -10.227976 -10.227976 -2.690326e-05 6.214286e-06 -1.1979624e-05 -7.4944442e-05 -10.227976 0 346600 -10.227976 -10.227976 7.1385965e-06 5.0765768e-06 2.937794e-06 1.3401419e-05 -10.227976 0 346700 -10.227976 -10.227976 1.6167444e-06 5.1710638e-07 3.1209649e-06 1.212162e-06 -10.227976 0 346730 -10.227976 -10.227976 -5.3226725e-09 -7.8478411e-08 8.5971403e-08 -2.3461009e-08 -10.227976 0 Loop time of 14.5465 on 1 procs for 779 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2279506586 -10.2279756218 -10.2279756218 Force two-norm initial, final = 0.0192948 5.32399e-10 Force max component initial, final = 0.0185091 2.25204e-10 Final line search alpha, max atom move = 0.5 1.12602e-10 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 97.80 Neigh | 0.0087299 | 0.0087299 | 0.0087299 | 0.0 | 0.06 Comm | 0.089165 | 0.089165 | 0.089165 | 0.0 | 0.61 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.2195 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346730 -10.229935 -10.229935 -3.8987519 1.7007987 -1.6154397 -11.781615 -10.229935 0 346800 -10.230003 -10.230003 0.0044792352 0.049980379 -0.0030843901 -0.033458284 -10.230003 0 346900 -10.230004 -10.230004 -0.00044565594 0.0085529036 -0.041199904 0.031310033 -10.230004 0 347000 -10.230004 -10.230004 0.0046373123 0.025232527 -0.010448706 -0.00087188372 -10.230004 0 347100 -10.230004 -10.230004 0.0079989678 0.00029810199 0.015023696 0.0086751051 -10.230004 0 347200 -10.230004 -10.230004 0.0019937975 0.00074827403 0.002725491 0.0025076276 -10.230004 0 347300 -10.230004 -10.230004 0.0010338447 0.0011555202 0.0015490248 0.00039698923 -10.230004 0 347400 -10.230004 -10.230004 0.0002164528 0.00052705789 0.00016291646 -4.0615954e-05 -10.230004 0 347436 -10.230004 -10.230004 -9.0833732e-08 -2.0556124e-06 2.7466102e-06 -9.6349904e-07 -10.230004 0 Loop time of 13.271 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2299352386 -10.2300041475 -10.2300041475 Force two-norm initial, final = 0.0321479 1.4634e-07 Force max component initial, final = 0.0308619 3.42159e-08 Final line search alpha, max atom move = 0.5 1.71079e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 97.72 Neigh | 0.017646 | 0.017646 | 0.017646 | 0.0 | 0.13 Comm | 0.081245 | 0.081245 | 0.081245 | 0.0 | 0.61 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.01 Other | | 0.2014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139178 ave 139178 max 139178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139178 Ave neighs/atom = 1199.81 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 : 347436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347436 -10.232719 -10.232719 -5.3878237 2.303232 -2.2735741 -16.193129 -10.232719 0 347500 -10.232848 -10.232848 -0.10072098 -0.44884265 0.3634489 -0.21676918 -10.232848 0 347600 -10.232851 -10.232851 0.0015391538 0.055586807 0.039301879 -0.090271225 -10.232851 0 347700 -10.232851 -10.232851 -0.016328385 -0.023072736 -0.042990539 0.017078121 -10.232851 0 347800 -10.232851 -10.232851 0.023314766 0.0054202641 0.049450307 0.015073726 -10.232851 0 347900 -10.232851 -10.232851 -0.0038339201 -0.0085754868 -0.002582034 -0.00034423938 -10.232851 0 348000 -10.232851 -10.232851 -0.00076218804 -0.00062503176 -0.0017221717 6.0639387e-05 -10.232851 0 348100 -10.232851 -10.232851 0.00037216679 0.002400345 -0.0013449158 6.1071209e-05 -10.232851 0 348146 -10.232851 -10.232851 -2.4134295e-06 0.00030043771 0.0001766414 -0.0004843194 -10.232851 0 Loop time of 13.236 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2327192536 -10.232851192 -10.232851192 Force two-norm initial, final = 0.0441861 1.77563e-06 Force max component initial, final = 0.0424109 1.26848e-06 Final line search alpha, max atom move = 1 1.26848e-06 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 97.65 Neigh | 0.028906 | 0.028906 | 0.028906 | 0.0 | 0.22 Comm | 0.081498 | 0.081498 | 0.081498 | 0.0 | 0.62 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.1992 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139229 ave 139229 max 139229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139229 Ave neighs/atom = 1200.25 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348146 -10.236267 -10.236267 -6.7327226 2.8693782 -2.9152692 -20.152277 -10.236267 0 348200 -10.23647 -10.23647 -0.14609758 -0.031979506 -0.20472866 -0.20158456 -10.23647 0 348300 -10.236475 -10.236475 0.058649759 0.016830341 0.13010333 0.029015603 -10.236475 0 348400 -10.236475 -10.236475 0.060085517 0.065306327 0.12085019 -0.0058999677 -10.236475 0 348500 -10.236475 -10.236475 0.00017453189 0.00025017699 5.0895998e-05 0.0002225227 -10.236475 0 348600 -10.236475 -10.236475 0.0027447529 0.0014945211 0.0017187957 0.0050209419 -10.236475 0 348700 -10.236475 -10.236475 -0.0021291021 -0.0019220784 -0.0019063302 -0.0025588977 -10.236475 0 348800 -10.236475 -10.236475 0.0017441742 0.0020602994 0.0020395331 0.00113269 -10.236475 0 348900 -10.236475 -10.236475 0.0011108357 0.0018726624 -0.00023181758 0.0016916622 -10.236475 0 349000 -10.236475 -10.236475 7.8042135e-05 5.5438384e-05 0.00013247975 4.6208274e-05 -10.236475 0 349100 -10.236475 -10.236475 3.7251687e-05 1.0933339e-05 5.6214407e-05 4.4607315e-05 -10.236475 0 349200 -10.236475 -10.236475 7.2631928e-06 6.7310283e-05 -2.9179383e-05 -1.6341322e-05 -10.236475 0 349203 -10.236475 -10.236475 3.1535515e-09 1.9725589e-08 5.9636899e-07 -6.0663392e-07 -10.236475 0 Loop time of 19.8682 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2362669414 -10.2364751409 -10.2364751409 Force two-norm initial, final = 0.0550197 2.65584e-08 Force max component initial, final = 0.0527681 5.63001e-09 Final line search alpha, max atom move = 0.5 2.815e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.399 | 19.399 | 19.399 | 0.0 | 97.64 Neigh | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.21 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.62 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.01 Other | | 0.3009 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139313 ave 139313 max 139313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139313 Ave neighs/atom = 1200.97 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349203 -10.240493 -10.240493 -7.8694254 3.3546267 -3.5362627 -23.42664 -10.240493 0 349300 -10.240778 -10.240778 -0.020377218 -0.14145921 -0.072157478 0.15248504 -10.240778 0 349400 -10.240779 -10.240779 0.0037500071 -0.014718912 0.038161263 -0.012192329 -10.240779 0 349500 -10.240779 -10.240779 0.00049673737 0.0038635348 -0.0066568115 0.0042834888 -10.240779 0 349600 -10.240779 -10.240779 0.0019489387 0.0032660607 0.0019367892 0.00064396626 -10.240779 0 349700 -10.240779 -10.240779 0.0002289227 -0.0019944647 8.3215675e-05 0.0025980171 -10.240779 0 349800 -10.240779 -10.240779 -0.00013961913 -0.00022574031 -9.4578116e-05 -9.8538953e-05 -10.240779 0 349805 -10.240779 -10.240779 2.0486092e-05 5.5346625e-06 1.9978107e-05 3.5945507e-05 -10.240779 0 Loop time of 11.3284 on 1 procs for 602 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2404931575 -10.2407794507 -10.2407794507 Force two-norm initial, final = 0.0640173 1.27316e-07 Force max component initial, final = 0.0613245 9.40987e-08 Final line search alpha, max atom move = 1 9.40987e-08 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 97.42 Neigh | 0.048998 | 0.048998 | 0.048998 | 0.0 | 0.43 Comm | 0.07124 | 0.07124 | 0.07124 | 0.0 | 0.63 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.01 Other | | 0.1709 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 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 : 349805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349805 -10.245217 -10.245217 -8.5875319 3.8082503 -4.0813728 -25.489473 -10.245217 0 349900 -10.245561 -10.245561 0.0026674059 0.099064527 -0.10317403 0.012111724 -10.245561 0 350000 -10.245562 -10.245562 0.0055993165 0.1262826 -0.014922979 -0.094561674 -10.245562 0 350100 -10.245562 -10.245562 0.0064830467 -0.0083809994 0.072775026 -0.044944886 -10.245562 0 350200 -10.245562 -10.245562 -0.00037184167 0.0025588006 -0.00074025947 -0.0029340662 -10.245562 0 350300 -10.245562 -10.245562 -0.0018116067 -0.0011246305 -0.00070899717 -0.0036011924 -10.245562 0 350400 -10.245562 -10.245562 -6.9400759e-05 -8.7156246e-05 -6.100479e-05 -6.0041241e-05 -10.245562 0 350500 -10.245562 -10.245562 -1.322243e-06 -3.7214385e-06 -1.0652452e-06 8.199547e-07 -10.245562 0 350516 -10.245562 -10.245562 -1.2071741e-08 -3.5968389e-07 2.2257068e-07 1.0089799e-07 -10.245562 0 Loop time of 13.3697 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2452165824 -10.2455622849 -10.2455622849 Force two-norm initial, final = 0.0698063 4.05135e-09 Force max component initial, final = 0.0667026 1.04397e-09 Final line search alpha, max atom move = 0.5 5.21985e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 97.56 Neigh | 0.039049 | 0.039049 | 0.039049 | 0.0 | 0.29 Comm | 0.083649 | 0.083649 | 0.083649 | 0.0 | 0.63 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.2013 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139390 Ave neighs/atom = 1201.64 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 : 350516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350516 -10.250099 -10.250099 -8.7036706 4.127263 -4.5611255 -25.677149 -10.250099 0 350600 -10.250452 -10.250452 1.0736263 0.59811778 0.91137145 1.7113896 -10.250452 0 350700 -10.250455 -10.250455 0.042529762 0.031637878 0.05631232 0.039639088 -10.250455 0 350800 -10.250455 -10.250455 0.046234198 0.076180042 -0.0014062329 0.063928785 -10.250455 0 350900 -10.250455 -10.250455 -0.022338287 -0.02275486 -0.022518516 -0.021741485 -10.250455 0 351000 -10.250455 -10.250455 0.0025935623 0.0084421044 0.0084178642 -0.0090792818 -10.250455 0 351100 -10.250455 -10.250455 0.0079196044 0.0040903634 0.0041713881 0.015497062 -10.250455 0 351200 -10.250455 -10.250455 -0.007308055 -0.010843131 -0.011153324 7.2289924e-05 -10.250455 0 351300 -10.250455 -10.250455 0.00080904115 0.0015719007 0.0028385469 -0.0019833242 -10.250455 0 351400 -10.250455 -10.250455 2.0021793e-05 3.0182645e-05 4.2023816e-05 -1.2141083e-05 -10.250455 0 351500 -10.250455 -10.250455 4.9580517e-06 7.050384e-06 7.1365615e-06 6.872096e-07 -10.250455 0 351583 -10.250455 -10.250455 -2.9870294e-09 8.16633e-09 -2.5177839e-08 8.050421e-09 -10.250455 0 Loop time of 19.6525 on 1 procs for 1067 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2500986133 -10.2504552348 -10.2504552348 Force two-norm initial, final = 0.0706265 8.12239e-10 Force max component initial, final = 0.06717 1.8001e-10 Final line search alpha, max atom move = 0.5 9.00048e-11 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.174 | 19.174 | 19.174 | 0.0 | 97.57 Neigh | 0.054327 | 0.054327 | 0.054327 | 0.0 | 0.28 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.63 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.01 Other | | 0.2977 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139243 ave 139243 max 139243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139243 Ave neighs/atom = 1200.37 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 : 351583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351583 -10.254571 -10.254571 -7.7966712 4.3487781 -4.7568317 -22.98196 -10.254571 0 351600 -10.25482 -10.25482 -0.2232228 0.033117584 -0.34042916 -0.36235681 -10.25482 0 351700 -10.25485 -10.25485 -0.55780178 -0.44776757 -0.15974149 -1.0658963 -10.25485 0 351800 -10.25486 -10.25486 -0.032791467 -0.0028725145 -0.063475736 -0.032026152 -10.25486 0 351900 -10.25486 -10.25486 -0.015087582 -0.009485297 -0.026453315 -0.0093241339 -10.25486 0 352000 -10.25486 -10.25486 0.0041409172 0.0033646942 0.004585773 0.0044722845 -10.25486 0 352100 -10.25486 -10.25486 0.0025812423 0.004186229 0.004185413 -0.00062791505 -10.25486 0 352200 -10.25486 -10.25486 6.7092595e-05 0.00029670799 0.0049887651 -0.0050841953 -10.25486 0 352300 -10.25486 -10.25486 -0.0003701685 -4.9545268e-05 -0.00065256714 -0.0004083931 -10.25486 0 352400 -10.25486 -10.25486 -4.421403e-05 -3.4499729e-06 -3.7552252e-05 -9.1639866e-05 -10.25486 0 352500 -10.25486 -10.25486 -6.5697376e-06 -1.0115353e-05 -8.2809013e-10 -9.5930318e-06 -10.25486 0 352600 -10.25486 -10.25486 -1.2508655e-07 -3.2475444e-07 1.3911322e-07 -1.8961844e-07 -10.25486 0 352700 -10.25486 -10.25486 -4.8983463e-07 -7.3025473e-07 -7.9097034e-07 5.1721188e-08 -10.25486 0 352730 -10.25486 -10.25486 -5.4015855e-08 -9.8873636e-08 -4.4761562e-08 -1.8412367e-08 -10.25486 0 Loop time of 21.3395 on 1 procs for 1147 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2545707794 -10.2548601972 -10.2548601972 Force two-norm initial, final = 0.0638268 3.1206e-10 Force max component initial, final = 0.0600986 2.58435e-10 Final line search alpha, max atom move = 1 2.58435e-10 Iterations, force evaluations = 1147 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 97.72 Neigh | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.16 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.61 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0022807 | 0.0022807 | 0.0022807 | 0.0 | 0.01 Other | | 0.3194 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139285 ave 139285 max 139285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139285 Ave neighs/atom = 1200.73 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 : 352730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352730 -10.25781 -10.25781 -5.5096363 4.3468936 -4.5558654 -16.319937 -10.25781 0 352800 -10.257956 -10.257956 0.76442636 -0.90244574 1.6838823 1.5118425 -10.257956 0 352900 -10.257959 -10.257959 0.03543721 0.18354987 0.11620568 -0.19344392 -10.257959 0 353000 -10.257959 -10.257959 0.020900696 -0.11448423 0.10893001 0.068256307 -10.257959 0 353100 -10.257959 -10.257959 0.0033932753 0.018254674 -0.02185025 0.013775401 -10.257959 0 353200 -10.257959 -10.257959 0.0020889644 0.0070877705 -0.00071977308 -0.00010110425 -10.257959 0 353300 -10.257959 -10.257959 -0.0019506293 -0.0009785044 -0.0029332272 -0.0019401563 -10.257959 0 353395 -10.257959 -10.257959 0.0001353867 0.00052230533 6.8357827e-05 -0.00018450305 -10.257959 0 Loop time of 12.51 on 1 procs for 665 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2578101616 -10.2579594742 -10.2579594742 Force two-norm initial, final = 0.0467394 1.54631e-06 Force max component initial, final = 0.0426644 1.36493e-06 Final line search alpha, max atom move = 1 1.36493e-06 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 97.54 Neigh | 0.038621 | 0.038621 | 0.038621 | 0.0 | 0.31 Comm | 0.077188 | 0.077188 | 0.077188 | 0.0 | 0.62 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.1901 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 353395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353395 -10.258889 -10.258889 -1.7020618 4.0468789 -3.8447362 -5.3083282 -10.258889 0 353400 -10.258904 -10.258904 -0.92516928 -0.050416796 -2.9868989 0.26180786 -10.258904 0 353500 -10.258912 -10.258912 0.094379191 0.057507952 0.16718984 0.058439782 -10.258912 0 353600 -10.258912 -10.258912 -0.0025505234 -0.0019382538 -0.00093123777 -0.0047820786 -10.258912 0 353700 -10.258912 -10.258912 -0.00031323289 -0.00042416482 -0.00024372201 -0.00027181186 -10.258912 0 353755 -10.258912 -10.258912 -2.4651929e-07 8.2148073e-05 -6.6491583e-05 -1.6396048e-05 -10.258912 0 Loop time of 6.771 on 1 procs for 360 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588887518 -10.2589120815 -10.2589120815 Force two-norm initial, final = 0.0204869 3.69056e-07 Force max component initial, final = 0.0138744 2.14672e-07 Final line search alpha, max atom move = 0.5 1.07336e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6166 | 6.6166 | 6.6166 | 0.0 | 97.72 Neigh | 0.010002 | 0.010002 | 0.010002 | 0.0 | 0.15 Comm | 0.041936 | 0.041936 | 0.041936 | 0.0 | 0.62 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.1016 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353755 -10.257195 -10.257195 3.2840344 3.3955131 -2.618885 9.075475 -10.257195 0 353800 -10.25724 -10.25724 0.037149906 0.16575519 0.14088729 -0.19519276 -10.25724 0 353900 -10.257245 -10.257245 0.059744476 0.06036542 0.048539242 0.070328765 -10.257245 0 354000 -10.257245 -10.257245 -0.0018646189 -0.0068780688 -0.0081538082 0.0094380201 -10.257245 0 354100 -10.257245 -10.257245 0.0016463612 -0.0030318491 -0.0015090825 0.0094800152 -10.257245 0 354200 -10.257245 -10.257245 -0.0025036823 -0.0030563442 -0.0035026195 -0.00095208313 -10.257245 0 354252 -10.257245 -10.257245 0.00038429629 0.00064955534 0.000625505 -0.00012217147 -10.257245 0 Loop time of 9.17945 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2571948338 -10.2572450722 -10.2572450722 Force two-norm initial, final = 0.0268954 2.65421e-06 Force max component initial, final = 0.0237192 1.69777e-06 Final line search alpha, max atom move = 1 1.69777e-06 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9753 | 8.9753 | 8.9753 | 0.0 | 97.78 Neigh | 0.0081136 | 0.0081136 | 0.0081136 | 0.0 | 0.09 Comm | 0.057072 | 0.057072 | 0.057072 | 0.0 | 0.62 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.01 Other | | 0.1378 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139424 ave 139424 max 139424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139424 Ave neighs/atom = 1201.93 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354252 -10.252885 -10.252885 8.2388671 2.302657 -1.2006118 23.614556 -10.252885 0 354300 -10.253143 -10.253143 -0.5798603 -0.75247127 -0.62993122 -0.35717842 -10.253143 0 354400 -10.25315 -10.25315 0.39372883 0.63953888 -0.10649 0.64813759 -10.25315 0 354500 -10.253152 -10.253152 -0.19031315 -0.075658548 -0.056306695 -0.43897422 -10.253152 0 354600 -10.253153 -10.253153 -0.14002856 -0.27886586 -0.28050094 0.13928113 -10.253153 0 354700 -10.253155 -10.253155 0.014660209 0.039286754 -0.019565235 0.024259108 -10.253155 0 354800 -10.253155 -10.253155 0.0078390365 0.0030400654 0.0050562323 0.015420812 -10.253155 0 354900 -10.253155 -10.253155 0.0027884089 -0.0067587214 0.0093314257 0.0057925222 -10.253155 0 355000 -10.253155 -10.253155 0.0019774173 0.0017523951 0.0047444001 -0.00056454339 -10.253155 0 355100 -10.253155 -10.253155 2.8012765e-05 3.8841683e-05 -3.0315089e-05 7.5511702e-05 -10.253155 0 355200 -10.253155 -10.253155 -1.2408442e-05 -1.7729281e-05 -2.1295429e-05 1.7993846e-06 -10.253155 0 355227 -10.253155 -10.253155 8.893086e-06 9.1647943e-06 9.2753595e-06 8.2391043e-06 -10.253155 0 Loop time of 18.2971 on 1 procs for 975 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2528854691 -10.2531548852 -10.2531548852 Force two-norm initial, final = 0.0636679 4.04355e-08 Force max component initial, final = 0.0617247 2.42514e-08 Final line search alpha, max atom move = 1 2.42514e-08 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 97.69 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 0.16 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.62 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 0.2782 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139297 ave 139297 max 139297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139297 Ave neighs/atom = 1200.84 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 : 355227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355227 -10.246844 -10.246844 11.924046 0.92611049 0.048508555 34.797519 -10.246844 0 355300 -10.247385 -10.247385 0.0015576423 0.036137964 -0.052184576 0.020719539 -10.247385 0 355400 -10.247391 -10.247391 0.024565589 -0.061834825 -0.090660604 0.2261922 -10.247391 0 355500 -10.247391 -10.247391 -0.0055659946 0.024379321 -0.02593254 -0.015144764 -10.247391 0 355600 -10.247391 -10.247391 0.0090114963 0.0041802056 0.014149494 0.0087047892 -10.247391 0 355700 -10.247391 -10.247391 -0.00019700143 -0.0026964089 0.001765562 0.00033984257 -10.247391 0 355773 -10.247391 -10.247391 4.5348884e-05 0.00061622674 -0.00073672053 0.00025654045 -10.247391 0 Loop time of 10.2642 on 1 procs for 546 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2468439555 -10.2473907897 -10.2473907897 Force two-norm initial, final = 0.0932621 2.65305e-06 Force max component initial, final = 0.0909804 1.92693e-06 Final line search alpha, max atom move = 1 1.92693e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 97.53 Neigh | 0.031558 | 0.031558 | 0.031558 | 0.0 | 0.31 Comm | 0.06479 | 0.06479 | 0.06479 | 0.0 | 0.63 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.01 Other | | 0.1553 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 355773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355773 -10.24012 -10.24012 13.870683 -0.35378149 0.90601788 41.059812 -10.24012 0 355800 -10.240772 -10.240772 0.26605233 -2.2775303 0.40913312 2.6665542 -10.240772 0 355900 -10.240847 -10.240847 0.07459164 0.052709063 0.076684541 0.094381315 -10.240847 0 356000 -10.240848 -10.240848 -0.1502509 -0.16862888 -0.20629667 -0.075827155 -10.240848 0 356100 -10.240848 -10.240848 0.0035266031 0.0043396033 0.0090061697 -0.0027659638 -10.240848 0 356200 -10.240848 -10.240848 0.00052887416 0.0013786889 -0.00010644597 0.00031437955 -10.240848 0 356300 -10.240848 -10.240848 2.7127925e-05 -9.0498223e-05 1.3903317e-05 0.00015797868 -10.240848 0 356395 -10.240848 -10.240848 -4.4849738e-06 -1.7331449e-07 -1.9084206e-06 -1.1373186e-05 -10.240848 0 Loop time of 11.7495 on 1 procs for 622 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2401197219 -10.2408475577 -10.2408475577 Force two-norm initial, final = 0.110003 3.02578e-08 Force max component initial, final = 0.107397 2.97457e-08 Final line search alpha, max atom move = 1 2.97457e-08 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 97.40 Neigh | 0.053682 | 0.053682 | 0.053682 | 0.0 | 0.46 Comm | 0.074309 | 0.074309 | 0.074309 | 0.0 | 0.63 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.1763 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139084 ave 139084 max 139084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139084 Ave neighs/atom = 1199 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 : 356395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356395 -10.233484 -10.233484 14.168616 -1.4427786 1.3530666 42.59556 -10.233484 0 356400 -10.233921 -10.233921 -45.342772 -51.298745 -51.681379 -33.048193 -10.233921 0 356500 -10.234243 -10.234243 -0.022909539 1.1505946 -1.6012287 0.38190555 -10.234243 0 356600 -10.234247 -10.234247 0.33347892 0.26044473 0.28556972 0.45442232 -10.234247 0 356700 -10.234248 -10.234248 -0.21533313 -0.23605517 -0.19070904 -0.21923517 -10.234248 0 356800 -10.234249 -10.234249 0.068484914 0.036517438 0.11158659 0.057350711 -10.234249 0 356900 -10.234249 -10.234249 -0.015130299 -0.012209623 -0.033343132 0.00016185649 -10.234249 0 357000 -10.234249 -10.234249 -0.0006638074 -0.00081320463 -0.00082137758 -0.00035684001 -10.234249 0 357100 -10.234249 -10.234249 -3.1520338e-05 -2.8975814e-05 -3.048324e-05 -3.5101961e-05 -10.234249 0 357110 -10.234249 -10.234249 2.7294481e-05 3.0582827e-05 2.1977927e-05 2.9322688e-05 -10.234249 0 Loop time of 13.3922 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2334844823 -10.2342486183 -10.2342486183 Force two-norm initial, final = 0.114188 3.01479e-07 Force max component initial, final = 0.111467 8.00813e-08 Final line search alpha, max atom move = 0.5 4.00406e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 97.31 Neigh | 0.069491 | 0.069491 | 0.069491 | 0.0 | 0.52 Comm | 0.085903 | 0.085903 | 0.085903 | 0.0 | 0.64 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.2035 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138981 ave 138981 max 138981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138981 Ave neighs/atom = 1198.11 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 : 357110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.155 | 5.155 | 5.155 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357110 -10.227368 -10.227368 13.406355 -2.1017101 1.4911335 40.829642 -10.227368 0 357200 -10.228046 -10.228046 0.16416833 -0.48241576 0.76884185 0.2060789 -10.228046 0 357300 -10.228061 -10.228061 -0.018862853 -0.050996599 0.062293079 -0.067885039 -10.228061 0 357400 -10.228061 -10.228061 -0.0011431875 -0.0095975306 0.029198719 -0.023030751 -10.228061 0 357500 -10.228061 -10.228061 0.03238149 0.025707481 0.044861471 0.026575519 -10.228061 0 357600 -10.228061 -10.228061 0.008372972 -0.011261631 0.038680613 -0.0023000662 -10.228061 0 357700 -10.228061 -10.228061 0.0021728545 0.00031369388 0.00038807829 0.0058167915 -10.228061 0 357800 -10.228061 -10.228061 0.0018126233 0.0010220025 0.0025994501 0.0018164173 -10.228061 0 357900 -10.228061 -10.228061 -0.0046481496 -0.01083287 -0.0028300912 -0.00028148779 -10.228061 0 358000 -10.228061 -10.228061 -0.00072222989 -0.0010276246 -0.00063105574 -0.00050800935 -10.228061 0 358030 -10.228061 -10.228061 0.00024273872 0.00014736187 0.00029759973 0.00028325454 -10.228061 0 Loop time of 17.3896 on 1 procs for 920 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.227368357 -10.2280611107 -10.2280611107 Force two-norm initial, final = 0.109536 1.28562e-06 Force max component initial, final = 0.1069 7.79511e-07 Final line search alpha, max atom move = 1 7.79511e-07 Iterations, force evaluations = 920 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.984 | 16.984 | 16.984 | 0.0 | 97.67 Neigh | 0.037844 | 0.037844 | 0.037844 | 0.0 | 0.22 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.61 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.01 Other | | 0.26 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 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 : 358030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358030 -10.221971 -10.221971 11.993796 -2.4349713 1.4244191 36.991939 -10.221971 0 358100 -10.222528 -10.222528 -0.026432265 -1.9363232 0.78543481 1.0715916 -10.222528 0 358200 -10.222538 -10.222538 0.047899528 0.069907122 0.071554625 0.0022368365 -10.222538 0 358300 -10.222538 -10.222538 0.046019946 0.038851229 0.040540503 0.058668106 -10.222538 0 358400 -10.222538 -10.222538 0.0039053879 0.093316276 -0.072753548 -0.0088465646 -10.222538 0 358500 -10.222539 -10.222539 -0.026064713 -0.016875812 -0.067364199 0.006045873 -10.222539 0 358600 -10.222539 -10.222539 0.0016924505 0.00039644798 0.0028447412 0.0018361622 -10.222539 0 358700 -10.222539 -10.222539 0.00032329309 0.0011320351 -0.0010880338 0.00092587794 -10.222539 0 358746 -10.222539 -10.222539 3.5787263e-05 6.0218178e-05 4.490732e-05 2.2362921e-06 -10.222539 0 Loop time of 13.5695 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2219707373 -10.2225385568 -10.2225385568 Force two-norm initial, final = 0.0993247 2.39432e-07 Force max component initial, final = 0.0968998 1.57825e-07 Final line search alpha, max atom move = 0.5 7.89126e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.243 | 13.243 | 13.243 | 0.0 | 97.60 Neigh | 0.036633 | 0.036633 | 0.036633 | 0.0 | 0.27 Comm | 0.083279 | 0.083279 | 0.083279 | 0.0 | 0.61 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 0.2046 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138873 ave 138873 max 138873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138873 Ave neighs/atom = 1197.18 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 : 358746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358746 -10.217367 -10.217367 10.324791 -2.4638809 1.2928853 32.145368 -10.217367 0 358800 -10.217777 -10.217777 -0.45735991 -0.92603041 0.03872999 -0.48477933 -10.217777 0 358900 -10.217785 -10.217785 0.10257531 0.2508589 -0.18263337 0.23950039 -10.217785 0 359000 -10.21779 -10.21779 -0.33661032 -0.37155943 -0.91279546 0.27452392 -10.21779 0 359100 -10.217793 -10.217793 -0.341185 -0.21667931 -0.53211192 -0.27476375 -10.217793 0 359200 -10.217796 -10.217796 -0.10307616 -0.25505078 -0.10962695 0.055449244 -10.217796 0 359300 -10.217796 -10.217796 -0.0045017525 -0.12158061 0.10894576 -0.00087040998 -10.217796 0 359400 -10.217796 -10.217796 0.041386532 0.012598858 0.10545397 0.0061067668 -10.217796 0 359500 -10.217796 -10.217796 0.001364364 -0.00093882045 0.0033937545 0.0016381578 -10.217796 0 359600 -10.217796 -10.217796 0.0001519069 -0.0022449054 0.0020879094 0.00061271668 -10.217796 0 359700 -10.217796 -10.217796 9.1768865e-05 -0.00062163044 0.0001913767 0.00070556033 -10.217796 0 359755 -10.217796 -10.217796 -1.0503078e-05 1.9706758e-06 -1.6419163e-05 -1.7060748e-05 -10.217796 0 Loop time of 18.4751 on 1 procs for 1009 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 = -10.2173666205 -10.2177963681 -10.2177963681 Force two-norm initial, final = 0.0863759 7.50034e-08 Force max component initial, final = 0.084243 4.47103e-08 Final line search alpha, max atom move = 1 4.47103e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 96.39 Neigh | 0.037989 | 0.037989 | 0.037989 | 0.0 | 0.21 Comm | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.87 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.017502 | 0.017502 | 0.017502 | 0.0 | 0.09 Other | | 0.4507 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139054 ave 139054 max 139054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139054 Ave neighs/atom = 1198.74 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 : 359755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359755 -10.213569 -10.213569 8.5327096 -2.2998685 1.083751 26.814246 -10.213569 0 359800 -10.213856 -10.213856 -0.058371342 -0.24809541 -0.061441345 0.13442273 -10.213856 0 359900 -10.21387 -10.21387 0.022268503 -0.053062551 0.093870031 0.025998029 -10.21387 0 360000 -10.21387 -10.21387 -0.00060536897 0.10989146 0.0019789948 -0.11368656 -10.21387 0 360100 -10.213871 -10.213871 0.1050082 0.13005726 0.15781956 0.027147783 -10.213871 0 360200 -10.213871 -10.213871 0.00022481228 0.00053123359 -0.0021180414 0.0022612447 -10.213871 0 360300 -10.213871 -10.213871 -0.00055975526 -0.0015440633 0.0054550825 -0.005590285 -10.213871 0 360400 -10.213871 -10.213871 3.7367009e-05 8.0325009e-05 -1.7715959e-05 4.9491976e-05 -10.213871 0 360440 -10.213871 -10.213871 -1.6757633e-05 -5.6008031e-05 1.5480935e-05 -9.7458036e-06 -10.213871 0 Loop time of 18.3421 on 1 procs for 685 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 = -10.2135693475 -10.2138707662 -10.2138707662 Force two-norm initial, final = 0.0721009 1.67155e-07 Force max component initial, final = 0.0703005 1.46897e-07 Final line search alpha, max atom move = 1 1.46897e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.02 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 0.16 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 0.63 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.217 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139107 ave 139107 max 139107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139107 Ave neighs/atom = 1199.2 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 : 360440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360440 -10.210566 -10.210566 6.7475673 -1.9534512 0.88207802 21.314075 -10.210566 0 360500 -10.210748 -10.210748 0.68666769 0.14293385 1.4031276 0.51394165 -10.210748 0 360600 -10.210756 -10.210756 0.48776356 0.1786697 0.84729862 0.43732234 -10.210756 0 360700 -10.210758 -10.210758 0.092491037 -0.082569052 0.30568866 0.054353498 -10.210758 0 360800 -10.210759 -10.210759 -0.0093315942 -0.020972996 0.00723219 -0.014253977 -10.210759 0 360900 -10.210759 -10.210759 0.016044619 0.022589128 0.024137679 0.0014070492 -10.210759 0 361000 -10.210759 -10.210759 0.00051699298 0.0042743079 -0.0021739014 -0.00054942755 -10.210759 0 361100 -10.210759 -10.210759 -0.00060900431 0.001990609 -0.00406773 0.00025010809 -10.210759 0 361200 -10.210759 -10.210759 5.351549e-05 0.00025089656 0.00026895795 -0.00035930804 -10.210759 0 361300 -10.210759 -10.210759 -5.4335508e-05 -9.1253899e-05 -8.8515022e-05 1.6762396e-05 -10.210759 0 361318 -10.210759 -10.210759 4.820617e-05 2.94084e-05 2.8587265e-05 8.6622846e-05 -10.210759 0 Loop time of 24.6572 on 1 procs for 878 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 = -10.2105656294 -10.2107586675 -10.2107586675 Force two-norm initial, final = 0.0573455 3.07774e-07 Force max component initial, final = 0.0559 2.27184e-07 Final line search alpha, max atom move = 1 2.27184e-07 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 98.13 Neigh | 0.045742 | 0.045742 | 0.045742 | 0.0 | 0.19 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.52 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.2858 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139023 ave 139023 max 139023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139023 Ave neighs/atom = 1198.47 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 : 361318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361318 -10.208332 -10.208332 5.0023078 -1.5514993 0.66884047 15.889582 -10.208332 0 361400 -10.20844 -10.20844 0.11233563 0.16705863 0.42114261 -0.25119435 -10.20844 0 361500 -10.208441 -10.208441 -0.015311114 -0.023708004 0.011271489 -0.033496828 -10.208441 0 361600 -10.208441 -10.208441 -0.015714721 -0.023789191 -0.014279027 -0.0090759437 -10.208441 0 361700 -10.208441 -10.208441 -0.0043967986 -0.030025697 0.031283588 -0.014448287 -10.208441 0 361800 -10.208441 -10.208441 -0.00039287264 0.0035627783 -0.0029817095 -0.0017596868 -10.208441 0 361883 -10.208441 -10.208441 0.00039403075 0.00019399825 0.00047535279 0.00051274121 -10.208441 0 Loop time of 18.0755 on 1 procs for 565 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 = -10.2083320444 -10.2084408882 -10.2084408882 Force two-norm initial, final = 0.0427764 1.90647e-06 Force max component initial, final = 0.0416851 1.34514e-06 Final line search alpha, max atom move = 1 1.34514e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 97.72 Neigh | 0.017002 | 0.017002 | 0.017002 | 0.0 | 0.09 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.61 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.2836 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138941 ave 138941 max 138941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138941 Ave neighs/atom = 1197.77 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361883 -10.206846 -10.206846 3.3096991 -1.0510636 0.43108749 10.549074 -10.206846 0 361900 -10.206889 -10.206889 -0.06982418 -0.38471406 0.22103522 -0.045793698 -10.206889 0 362000 -10.206895 -10.206895 -0.0052738625 -0.0077676916 -0.021601534 0.013547638 -10.206895 0 362100 -10.206895 -10.206895 -0.0016183224 -0.013322131 0.012256841 -0.0037896771 -10.206895 0 362200 -10.206895 -10.206895 0.0039945411 0.0053954847 0.0043988408 0.0021892978 -10.206895 0 362300 -10.206895 -10.206895 -0.0023883008 -0.0035912383 -0.0014504438 -0.0021232204 -10.206895 0 362400 -10.206895 -10.206895 0.00060781342 0.0010166294 7.1391927e-05 0.00073541894 -10.206895 0 362472 -10.206895 -10.206895 -9.7262332e-05 -0.00019044554 -1.9403414e-05 -8.1938042e-05 -10.206895 0 Loop time of 17.6657 on 1 procs for 589 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2068461251 -10.2068953486 -10.2068953486 Force two-norm initial, final = 0.0284098 5.52309e-07 Force max component initial, final = 0.0276807 4.99807e-07 Final line search alpha, max atom move = 1 4.99807e-07 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 97.96 Neigh | 0.019915 | 0.019915 | 0.019915 | 0.0 | 0.11 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.58 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.2374 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 1198.32 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362472 -10.20609 -10.20609 1.6863439 -0.53214922 0.22825988 5.3629211 -10.20609 0 362500 -10.206102 -10.206102 -0.15610745 -0.26339594 -0.11101458 -0.093911813 -10.206102 0 362600 -10.206104 -10.206104 0.035113199 0.098994881 -0.025096476 0.031441192 -10.206104 0 362700 -10.206104 -10.206104 0.0081726007 0.0035647391 0.0056897314 0.015263332 -10.206104 0 362800 -10.206104 -10.206104 0.017501071 -0.0038110349 0.014884405 0.041429843 -10.206104 0 362900 -10.206104 -10.206104 0.010202327 0.011842576 0.0056914034 0.013073002 -10.206104 0 363000 -10.206104 -10.206104 -5.05663e-05 -3.9901353e-05 -5.4138212e-05 -5.7659335e-05 -10.206104 0 363100 -10.206104 -10.206104 3.1231523e-05 2.1262216e-05 7.7955708e-06 6.4636784e-05 -10.206104 0 363176 -10.206104 -10.206104 -8.459669e-08 -1.8964054e-08 -1.9369628e-08 -2.1545639e-07 -10.206104 0 Loop time of 20.1022 on 1 procs for 704 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.206090176 -10.2061037617 -10.2061037617 Force two-norm initial, final = 0.0144583 9.55404e-10 Force max component initial, final = 0.0140743 5.65439e-10 Final line search alpha, max atom move = 0.5 2.8272e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.784 | 19.784 | 19.784 | 0.0 | 98.42 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 0.12 Comm | 0.074054 | 0.074054 | 0.074054 | 0.0 | 0.37 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.2179 | | | 1.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363176 -10.206055 -10.206055 0.10341606 -0.014715994 0.0044245624 0.32053961 -10.206055 0 363200 -10.206056 -10.206056 0.0063427701 0.0033079225 -0.0015802823 0.01730067 -10.206056 0 363300 -10.206056 -10.206056 -0.006382498 -0.040951345 0.013282443 0.0085214075 -10.206056 0 363400 -10.206056 -10.206056 -0.0071557403 -0.017660387 0.002707456 -0.0065142898 -10.206056 0 363500 -10.206056 -10.206056 -0.00092445682 9.9300213e-05 0.0035827687 -0.0064554393 -10.206056 0 363600 -10.206056 -10.206056 -0.0036064454 -0.018518467 0.0085293477 -0.00083021685 -10.206056 0 363700 -10.206056 -10.206056 -0.00031096645 -9.9052692e-07 -0.0014913448 0.00055943593 -10.206056 0 363800 -10.206056 -10.206056 -0.00042629035 0.0019362065 -0.0011044065 -0.002110671 -10.206056 0 363900 -10.206056 -10.206056 0.00063712574 0.00036533759 0.0006320337 0.00091400593 -10.206056 0 364000 -10.206056 -10.206056 7.2959715e-05 0.00014546526 0.00014568335 -7.226946e-05 -10.206056 0 364100 -10.206056 -10.206056 -0.0001439373 -0.00014649201 -5.31783e-05 -0.00023214158 -10.206056 0 364200 -10.206056 -10.206056 -5.459929e-05 -9.4365962e-05 -9.7613207e-05 2.8181299e-05 -10.206056 0 364233 -10.206056 -10.206056 -4.312297e-08 1.8944944e-07 -3.316945e-07 1.2876149e-08 -10.206056 0 Loop time of 30.9656 on 1 procs for 1057 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2060550657 -10.2060559937 -10.2060559937 Force two-norm initial, final = 0.0011348 3.66146e-08 Force max component initial, final = 0.00084128 8.07719e-09 Final line search alpha, max atom move = 0.5 4.0386e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.362 | 30.362 | 30.362 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 0.44 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.01 Other | | 0.4658 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364233 -10.206741 -10.206741 -1.4225054 0.48680641 -0.19494935 -4.5593733 -10.206741 0 364300 -10.206751 -10.206751 -0.18103352 -0.15436155 -0.28378812 -0.1049509 -10.206751 0 364400 -10.206752 -10.206752 0.0049727679 0.0044987352 0.014485536 -0.0040659675 -10.206752 0 364500 -10.206752 -10.206752 0.02119468 0.0041941529 -0.0029923201 0.062382208 -10.206752 0 364580 -10.206752 -10.206752 0.0012804974 0.0016452222 0.000837211 0.0013590592 -10.206752 0 Loop time of 9.38297 on 1 procs for 347 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2067411361 -10.2067515928 -10.2067515928 Force two-norm initial, final = 0.0123067 6.06357e-06 Force max component initial, final = 0.0119665 4.31772e-06 Final line search alpha, max atom move = 1 4.31772e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1875 | 9.1875 | 9.1875 | 0.0 | 97.92 Neigh | 0.0038929 | 0.0038929 | 0.0038929 | 0.0 | 0.04 Comm | 0.066152 | 0.066152 | 0.066152 | 0.0 | 0.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Other | | 0.1248 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 1197.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364580 -10.208158 -10.208158 -2.9544945 0.94354463 -0.40998989 -9.3970383 -10.208158 0 364600 -10.208194 -10.208194 -0.27744255 0.43955281 -0.68814325 -0.58373722 -10.208194 0 364700 -10.2082 -10.2082 0.011342542 0.063394129 0.02708113 -0.056447634 -10.2082 0 364800 -10.2082 -10.2082 0.0060776564 0.010428827 0.038563363 -0.03075922 -10.2082 0 364900 -10.2082 -10.2082 -0.0049211704 -0.0040175239 -0.0049431039 -0.0058028834 -10.2082 0 364993 -10.2082 -10.2082 2.9493576e-05 5.8855192e-05 -2.0920121e-05 5.0545656e-05 -10.2082 0 Loop time of 12.9016 on 1 procs for 413 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2081580601 -10.2081998899 -10.2081998899 Force two-norm initial, final = 0.0253083 6.08018e-07 Force max component initial, final = 0.0246617 1.54437e-07 Final line search alpha, max atom move = 0.5 7.72186e-08 Iterations, force evaluations = 413 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 97.67 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.09 Comm | 0.069143 | 0.069143 | 0.069143 | 0.0 | 0.54 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.00 Other | | 0.2185 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138891 ave 138891 max 138891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138891 Ave neighs/atom = 1197.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364993 -10.210323 -10.210323 -4.4109194 1.3771735 -0.59410713 -14.015825 -10.210323 0 365000 -10.210387 -10.210387 1.7544297 2.4447018 0.80713728 2.0114501 -10.210387 0 365100 -10.210414 -10.210414 -0.33135174 0.14097593 -0.84800502 -0.28702612 -10.210414 0 365200 -10.210417 -10.210417 -0.17838692 -0.37617246 0.069131681 -0.22811999 -10.210417 0 365300 -10.210417 -10.210417 0.091349955 0.12261791 -0.0093360414 0.16076799 -10.210417 0 365400 -10.210417 -10.210417 -0.025397929 -0.00087762936 -0.072946363 -0.0023697949 -10.210417 0 365500 -10.210417 -10.210417 -0.0036787542 0.001057779 0.0024352834 -0.014529325 -10.210417 0 365600 -10.210417 -10.210417 -0.0050817265 0.0044612763 -0.017845 -0.0018614555 -10.210417 0 365700 -10.210417 -10.210417 -0.00010790399 0.0032646509 -0.0037840921 0.00019572928 -10.210417 0 365800 -10.210417 -10.210417 0.00096764756 0.00015035 0.002094082 0.00065851065 -10.210417 0 365862 -10.210417 -10.210417 0.00054165838 0.00055121392 0.00062859999 0.00044516121 -10.210417 0 Loop time of 23.9893 on 1 procs for 869 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2103228548 -10.2104173124 -10.2104173124 Force two-norm initial, final = 0.037736 2.65074e-06 Force max component initial, final = 0.0367782 1.64917e-06 Final line search alpha, max atom move = 1 1.64917e-06 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.473 | 23.473 | 23.473 | 0.0 | 97.85 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.08 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.62 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.01 Other | | 0.3474 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 1198.1 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365862 -10.213258 -10.213258 -5.8748667 1.7004951 -0.76522731 -18.559868 -10.213258 0 365900 -10.213415 -10.213415 0.51558484 0.59487837 0.62742443 0.32445173 -10.213415 0 366000 -10.213425 -10.213425 -0.020038215 0.11455167 -0.15876448 -0.015901833 -10.213425 0 366100 -10.213425 -10.213425 0.13954311 0.19392812 0.04230849 0.18239273 -10.213425 0 366200 -10.213426 -10.213426 -0.028319578 0.0061367175 0.034915919 -0.12601137 -10.213426 0 366300 -10.213426 -10.213426 -0.0063075846 -0.0081513418 -0.0074494774 -0.0033219344 -10.213426 0 366400 -10.213426 -10.213426 0.00029602972 0.00022008512 0.00026370134 0.00040430269 -10.213426 0 366404 -10.213426 -10.213426 8.4216553e-07 4.0482351e-05 0.00016935188 -0.00020730774 -10.213426 0 Loop time of 14.9368 on 1 procs for 542 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2132579228 -10.2134262286 -10.2134262286 Force two-norm initial, final = 0.0499328 1.36644e-06 Force max component initial, final = 0.0486919 5.43874e-07 Final line search alpha, max atom move = 1 5.43874e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 97.73 Neigh | 0.027878 | 0.027878 | 0.027878 | 0.0 | 0.19 Comm | 0.057884 | 0.057884 | 0.057884 | 0.0 | 0.39 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.253 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139040 ave 139040 max 139040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139040 Ave neighs/atom = 1198.62 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366404 -10.216985 -10.216985 -7.2977819 1.9276357 -0.9268034 -22.894178 -10.216985 0 366500 -10.217244 -10.217244 0.076540708 -0.27493879 0.4061567 0.098404218 -10.217244 0 366600 -10.217245 -10.217245 -0.20465668 -0.35957964 -0.071401887 -0.18298852 -10.217245 0 366700 -10.217246 -10.217246 -0.26502237 -0.37821526 -0.32157224 -0.095279597 -10.217246 0 366800 -10.217246 -10.217246 -0.01202257 -0.04091813 -0.001166595 0.0060170164 -10.217246 0 366900 -10.217246 -10.217246 -0.020908279 -0.011222326 -0.016086031 -0.035416481 -10.217246 0 367000 -10.217246 -10.217246 -0.0010424981 0.0044382688 0.0027095883 -0.010275352 -10.217246 0 367100 -10.217246 -10.217246 -0.00050881687 -0.001128713 0.00042211924 -0.00081985689 -10.217246 0 367200 -10.217246 -10.217246 -0.00025781647 -0.0004081685 -0.00063334413 0.00026806321 -10.217246 0 367300 -10.217246 -10.217246 -8.8772685e-05 -0.0001089906 -0.00014843005 -8.8974044e-06 -10.217246 0 367400 -10.217246 -10.217246 -0.00010812288 -1.9147756e-05 -7.9302549e-05 -0.00022591834 -10.217246 0 367461 -10.217246 -10.217246 -1.8437208e-08 4.009933e-07 -4.82811e-07 2.6506082e-08 -10.217246 0 Loop time of 35.5313 on 1 procs for 1057 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2169848817 -10.2172464181 -10.2172464181 Force two-norm initial, final = 0.0615538 2.92861e-08 Force max component initial, final = 0.0600465 7.25323e-09 Final line search alpha, max atom move = 0.5 3.62662e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.862 | 34.862 | 34.862 | 0.0 | 98.12 Neigh | 0.053968 | 0.053968 | 0.053968 | 0.0 | 0.15 Comm | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.46 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.00 Other | | 0.4519 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139084 ave 139084 max 139084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139084 Ave neighs/atom = 1199 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 : 367461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367461 -10.221513 -10.221513 -8.6820885 2.0215722 -1.0879884 -26.979849 -10.221513 0 367500 -10.221857 -10.221857 1.4278245 2.0657378 1.1219372 1.0957984 -10.221857 0 367600 -10.221883 -10.221883 -0.18317253 0.072126483 -0.28404312 -0.33760093 -10.221883 0 367700 -10.221884 -10.221884 -0.066883653 -0.10303444 -0.016117989 -0.081498532 -10.221884 0 367800 -10.221884 -10.221884 0.003740886 0.033947132 -0.020931391 -0.0017930828 -10.221884 0 367900 -10.221884 -10.221884 -0.0026375626 0.0012900597 -0.0015977947 -0.0076049526 -10.221884 0 368000 -10.221884 -10.221884 0.0060145537 0.012848418 0.0043476525 0.00084759055 -10.221884 0 368100 -10.221884 -10.221884 -0.0011847289 0.0065969859 -0.011174235 0.0010230627 -10.221884 0 368200 -10.221884 -10.221884 -0.0025499634 0.0032664594 -0.005519728 -0.0053966216 -10.221884 0 368259 -10.221884 -10.221884 3.4200168e-05 -1.3571432e-05 -2.3372844e-05 0.00013954478 -10.221884 0 Loop time of 23.29 on 1 procs for 798 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2215130765 -10.2218839969 -10.2218839969 Force two-norm initial, final = 0.0724857 6.15701e-07 Force max component initial, final = 0.0707382 3.65875e-07 Final line search alpha, max atom move = 0.5 1.82938e-07 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.644 | 22.644 | 22.644 | 0.0 | 97.23 Neigh | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.57 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 0.62 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.3676 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139069 ave 139069 max 139069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139069 Ave neighs/atom = 1198.87 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 : 368259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368259 -10.226822 -10.226822 -9.9362031 1.9852349 -1.1951997 -30.598644 -10.226822 0 368300 -10.227279 -10.227279 -0.72918801 -0.44900372 -1.5486233 -0.18993704 -10.227279 0 368400 -10.227309 -10.227309 -0.27661232 -0.75962755 -0.63790424 0.56769482 -10.227309 0 368500 -10.227309 -10.227309 0.077040524 0.065709954 0.096294918 0.069116699 -10.227309 0 368600 -10.22731 -10.22731 -0.050621029 -0.0090324919 -0.06359966 -0.079230937 -10.22731 0 368700 -10.22731 -10.22731 -0.0033788375 -0.0042184421 -0.0044534891 -0.0014645815 -10.22731 0 368800 -10.22731 -10.22731 -0.00024198003 0.00014967923 -0.00020163046 -0.00067398887 -10.22731 0 368900 -10.22731 -10.22731 0.00013834804 0.00026632872 0.00013174891 1.6966494e-05 -10.22731 0 368965 -10.22731 -10.22731 -4.9892101e-09 -8.7668183e-08 6.0799461e-08 1.1901091e-08 -10.22731 0 Loop time of 21.0535 on 1 procs for 706 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2268218126 -10.2273095614 -10.2273095614 Force two-norm initial, final = 0.0821493 1.31873e-08 Force max component initial, final = 0.080194 2.66228e-09 Final line search alpha, max atom move = 0.5 1.33114e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 97.54 Neigh | 0.06047 | 0.06047 | 0.06047 | 0.0 | 0.29 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.61 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.017368 | 0.017368 | 0.017368 | 0.0 | 0.08 Other | | 0.3109 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 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 : 368965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368965 -10.232826 -10.232826 -10.972601 1.7379845 -1.2200464 -33.435742 -10.232826 0 369000 -10.233369 -10.233369 -0.20377661 -0.78920228 1.9560761 -1.7782036 -10.233369 0 369100 -10.233411 -10.233411 -0.15677039 -0.10582596 -0.82818019 0.46369499 -10.233411 0 369200 -10.233416 -10.233416 0.12362438 0.17103275 0.32913884 -0.12929846 -10.233416 0 369300 -10.233418 -10.233418 0.3319762 0.46373456 0.22278635 0.30940768 -10.233418 0 369400 -10.233421 -10.233421 0.11167171 0.23475061 -0.016525723 0.11679023 -10.233421 0 369500 -10.233421 -10.233421 0.020604252 -0.012793545 -0.018628942 0.093235243 -10.233421 0 369600 -10.233421 -10.233421 0.009031352 -0.013894389 0.011739623 0.029248822 -10.233421 0 369700 -10.233421 -10.233421 0.0067227957 0.00024960344 0.031308734 -0.011389951 -10.233421 0 369800 -10.233421 -10.233421 -8.0810288e-05 0.0044309392 -0.00049573343 -0.0041776367 -10.233421 0 369900 -10.233421 -10.233421 -0.00012658241 9.7612295e-05 -0.00048962098 1.2261459e-05 -10.233421 0 369972 -10.233421 -10.233421 -8.036617e-06 -1.9300015e-05 -2.8583824e-07 -4.5239982e-06 -10.233421 0 Loop time of 28.8487 on 1 procs for 1007 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2328262381 -10.2334210595 -10.2334210595 Force two-norm initial, final = 0.0896943 6.92252e-08 Force max component initial, final = 0.0875898 5.05295e-08 Final line search alpha, max atom move = 1 5.05295e-08 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.217 | 28.217 | 28.217 | 0.0 | 97.81 Neigh | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.47 Comm | 0.14609 | 0.14609 | 0.14609 | 0.0 | 0.51 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.01 Other | | 0.349 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 1197.48 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 : 369972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369972 -10.239324 -10.239324 -11.602304 1.2105472 -1.1083418 -34.909116 -10.239324 0 370000 -10.23993 -10.23993 0.61448539 1.1159305 0.32756254 0.3999631 -10.23993 0 370100 -10.239984 -10.239984 0.27697927 0.3906221 0.22327892 0.21703679 -10.239984 0 370200 -10.239985 -10.239985 0.086603827 0.15046968 0.11249247 -0.0031506748 -10.239985 0 370300 -10.239986 -10.239986 0.16668609 0.24761884 -0.031708984 0.28414842 -10.239986 0 370400 -10.239986 -10.239986 -0.0017889097 -0.0091073485 -0.0076059287 0.011346548 -10.239986 0 370500 -10.239986 -10.239986 -0.0044745019 -0.0055811409 -0.0063933465 -0.0014490182 -10.239986 0 370600 -10.239986 -10.239986 0.0026139463 0.0034759727 0.0034067945 0.0009590718 -10.239986 0 370678 -10.239986 -10.239986 3.7504317e-08 2.3552187e-06 -2.4719696e-06 2.2926384e-07 -10.239986 0 Loop time of 19.8835 on 1 procs for 706 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2393242079 -10.239986023 -10.239986023 Force two-norm initial, final = 0.0935724 1.0834e-07 Force max component initial, final = 0.0914046 2.0764e-08 Final line search alpha, max atom move = 0.5 1.0382e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.426 | 19.426 | 19.426 | 0.0 | 97.70 Neigh | 0.080441 | 0.080441 | 0.080441 | 0.0 | 0.40 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.60 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.2563 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139067 ave 139067 max 139067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139067 Ave neighs/atom = 1198.85 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 : 370678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370678 -10.245922 -10.245922 -11.520008 0.45029133 -0.77717894 -34.233135 -10.245922 0 370700 -10.246486 -10.246486 -1.1912639 -1.0197935 -0.74606372 -1.8079345 -10.246486 0 370800 -10.246563 -10.246563 -0.25451268 -0.46953081 -0.26425057 -0.029756659 -10.246563 0 370900 -10.246567 -10.246567 -0.044583008 -0.044772669 -0.069834438 -0.019141917 -10.246567 0 371000 -10.246568 -10.246568 0.081201341 0.025918311 0.18258557 0.035100144 -10.246568 0 371100 -10.246569 -10.246569 0.042549436 0.078094829 0.029259858 0.020293621 -10.246569 0 371200 -10.246569 -10.246569 -6.38953e-05 -0.0001332144 -6.5292138e-05 6.8206381e-06 -10.246569 0 371300 -10.246569 -10.246569 1.7573828e-05 6.0016915e-05 4.6057134e-05 -5.3352564e-05 -10.246569 0 371384 -10.246569 -10.246569 5.7120255e-10 -1.1162704e-08 7.1996576e-09 5.676654e-09 -10.246569 0 Loop time of 21.1461 on 1 procs for 706 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2459224925 -10.2465690951 -10.2465690951 Force two-norm initial, final = 0.0917042 2.77794e-09 Force max component initial, final = 0.0895895 7.84189e-10 Final line search alpha, max atom move = 0.5 3.92095e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.601 | 20.601 | 20.601 | 0.0 | 97.42 Neigh | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.82 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.63 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.236 | | | 1.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139260 ave 139260 max 139260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139260 Ave neighs/atom = 1200.52 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 : 371384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371384 -10.251966 -10.251966 -10.378035 -0.65018363 -0.13971878 -30.344202 -10.251966 0 371400 -10.2524 -10.2524 -1.168944 -0.57664671 -2.7546403 -0.17554494 -10.2524 0 371500 -10.252465 -10.252465 0.48213876 -0.11342915 0.54014276 1.0197027 -10.252465 0 371600 -10.252469 -10.252469 0.25301115 0.15480136 0.028789665 0.57544244 -10.252469 0 371700 -10.252471 -10.252471 -0.15028822 -0.29976123 0.4044728 -0.55557622 -10.252471 0 371800 -10.252479 -10.252479 0.013714866 0.0010211798 -0.010226872 0.05035029 -10.252479 0 371900 -10.252479 -10.252479 0.016542475 0.031650765 -0.015412137 0.033388798 -10.252479 0 372000 -10.252479 -10.252479 -0.0011460377 0.010840257 -0.0065551746 -0.0077231952 -10.252479 0 372100 -10.252479 -10.252479 -0.00018743473 -0.00029744121 0.00042684061 -0.00069170359 -10.252479 0 372200 -10.252479 -10.252479 -6.6901347e-05 7.3124457e-05 -3.4714486e-05 -0.00023911401 -10.252479 0 372217 -10.252479 -10.252479 2.5928387e-05 4.8203013e-05 -4.5046613e-06 3.4086808e-05 -10.252479 0 Loop time of 26.9531 on 1 procs for 833 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.251966307 -10.2524786315 -10.2524786315 Force two-norm initial, final = 0.0812961 1.63445e-07 Force max component initial, final = 0.0793735 1.26022e-07 Final line search alpha, max atom move = 1 1.26022e-07 Iterations, force evaluations = 833 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.3 | 26.3 | 26.3 | 0.0 | 97.58 Neigh | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.28 Comm | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.58 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.4185 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139256 ave 139256 max 139256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139256 Ave neighs/atom = 1200.48 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 : 372217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372217 -10.25655 -10.25655 -7.7799504 -1.8967539 0.91355859 -22.356656 -10.25655 0 372300 -10.256824 -10.256824 -0.22133261 -0.27330854 -0.2550153 -0.13567398 -10.256824 0 372400 -10.256829 -10.256829 0.033039823 0.11156876 -0.049854998 0.037405703 -10.256829 0 372500 -10.256829 -10.256829 0.0047326735 0.0011061675 0.0076442704 0.0054475827 -10.256829 0 372600 -10.256829 -10.256829 0.0016303342 0.0010299367 0.0012239479 0.0026371179 -10.256829 0 372700 -10.256829 -10.256829 -2.3240012e-05 -1.2350216e-05 -2.8824094e-05 -2.8545725e-05 -10.256829 0 372800 -10.256829 -10.256829 4.370515e-06 5.155885e-06 5.4198098e-06 2.53585e-06 -10.256829 0 372900 -10.256829 -10.256829 -3.4429788e-08 -2.7096263e-08 -4.2665733e-08 -3.3527368e-08 -10.256829 0 372970 -10.256829 -10.256829 3.4549936e-09 7.8553271e-09 2.4320977e-09 7.7555873e-11 -10.256829 0 Loop time of 20.0816 on 1 procs for 753 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2565496347 -10.2568290845 -10.2568290845 Force two-norm initial, final = 0.0601639 3.1929e-11 Force max component initial, final = 0.0584556 2.05319e-11 Final line search alpha, max atom move = 0.5 1.0266e-11 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.573 | 19.573 | 19.573 | 0.0 | 97.47 Neigh | 0.094165 | 0.094165 | 0.094165 | 0.0 | 0.47 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.59 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.294 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139329 ave 139329 max 139329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139329 Ave neighs/atom = 1201.11 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372970 -10.258764 -10.258764 -3.7281543 -3.1276175 2.302745 -10.35959 -10.258764 0 373000 -10.258824 -10.258824 -0.20217267 0.3395309 -1.9534108 1.0073619 -10.258824 0 373100 -10.258829 -10.258829 0.014912337 -0.12134581 0.071628618 0.094454201 -10.258829 0 373200 -10.258829 -10.258829 -0.077822154 -0.039722259 -0.16965629 -0.024087911 -10.258829 0 373300 -10.258829 -10.258829 -0.033035196 -0.079045093 0.065231535 -0.085292029 -10.258829 0 373400 -10.258829 -10.258829 0.010944791 0.0092886768 0.011607744 0.011937953 -10.258829 0 373500 -10.258829 -10.258829 -0.0011552264 -0.00091758055 -0.0016581907 -0.000889908 -10.258829 0 373600 -10.258829 -10.258829 -0.0017542652 -0.002949854 -0.00025558199 -0.0020573597 -10.258829 0 373682 -10.258829 -10.258829 6.0017701e-06 4.1832112e-06 5.8733423e-06 7.9487567e-06 -10.258829 0 Loop time of 20.0067 on 1 procs for 712 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2587638075 -10.2588294751 -10.2588294751 Force two-norm initial, final = 0.0296386 2.17358e-07 Force max component initial, final = 0.027079 4.9366e-08 Final line search alpha, max atom move = 0.5 2.4683e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.526 | 19.526 | 19.526 | 0.0 | 97.60 Neigh | 0.022817 | 0.022817 | 0.022817 | 0.0 | 0.11 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.74 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.3092 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 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 : 373682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373682 -10.258181 -10.258181 1.1077294 -4.1451903 3.786262 3.6821166 -10.258181 0 373700 -10.258195 -10.258195 -0.027387516 0.2163884 0.11969618 -0.41824713 -10.258195 0 373800 -10.258197 -10.258197 0.058643887 0.17094678 0.086631861 -0.081646983 -10.258197 0 373900 -10.258197 -10.258197 -0.011981304 -0.036410269 0.058858039 -0.058391681 -10.258197 0 374000 -10.258197 -10.258197 0.011642428 0.043186912 0.030699603 -0.038959232 -10.258197 0 374100 -10.258197 -10.258197 -0.014829173 0.0037277326 0.0042511109 -0.052466362 -10.258197 0 374200 -10.258197 -10.258197 -0.0027594337 0.0082891619 -0.016511478 -5.5984898e-05 -10.258197 0 374300 -10.258197 -10.258197 -0.0068779657 -0.010423546 -0.012143454 0.0019331029 -10.258197 0 374400 -10.258197 -10.258197 0.008562175 0.011477193 0.012721108 0.0014882239 -10.258197 0 374500 -10.258197 -10.258197 -0.0011145345 -0.00083825792 -0.0010569796 -0.0014483661 -10.258197 0 374600 -10.258197 -10.258197 -4.1197514e-07 -5.9214721e-06 -6.3799988e-06 1.1065545e-05 -10.258197 0 374700 -10.258197 -10.258197 7.6088172e-07 2.0815637e-06 1.4800805e-06 -1.278999e-06 -10.258197 0 374771 -10.258197 -10.258197 -2.4700967e-09 -9.0417889e-09 4.611482e-09 -2.9799832e-09 -10.258197 0 Loop time of 32.9642 on 1 procs for 1089 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2581810869 -10.2581971067 -10.2581971067 Force two-norm initial, final = 0.0178392 4.15518e-11 Force max component initial, final = 0.0108337 2.36349e-11 Final line search alpha, max atom move = 0.5 1.18174e-11 Iterations, force evaluations = 1089 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.211 | 32.211 | 32.211 | 0.0 | 97.72 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 0.04 Comm | 0.21632 | 0.21632 | 0.21632 | 0.0 | 0.66 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.01 Other | | 0.5198 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374771 -10.255191 -10.255191 5.5440784 -4.7737492 4.9097584 16.496226 -10.255191 0 374800 -10.255316 -10.255316 1.9782044 0.22792696 6.031556 -0.32486974 -10.255316 0 374900 -10.255325 -10.255325 0.36760838 0.42749106 -0.38624736 1.0615814 -10.255325 0 375000 -10.255328 -10.255328 0.079646789 0.067848196 0.082590369 0.088501801 -10.255328 0 375100 -10.255329 -10.255329 0.17725615 -0.050082374 0.383587 0.19826383 -10.255329 0 375200 -10.255329 -10.255329 -0.0016288186 -0.007283787 -0.007256241 0.0096535721 -10.255329 0 375300 -10.255329 -10.255329 -0.00073515632 -8.7219829e-05 0.00012630973 -0.0022445589 -10.255329 0 375400 -10.255329 -10.255329 1.1012074e-05 2.6098876e-05 3.1637509e-05 -2.4700165e-05 -10.255329 0 375482 -10.255329 -10.255329 -1.4176405e-07 8.8947764e-06 3.5143846e-06 -1.2834453e-05 -10.255329 0 Loop time of 24.9756 on 1 procs for 711 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2551912005 -10.2553292429 -10.2553292429 Force two-norm initial, final = 0.0477196 6.00673e-08 Force max component initial, final = 0.0431155 3.3543e-08 Final line search alpha, max atom move = 0.5 1.67715e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.353 | 24.353 | 24.353 | 0.0 | 97.51 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.07 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.59 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.4557 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 375482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375482 -10.250744 -10.250744 8.5825087 -4.9618354 5.4382046 25.271157 -10.250744 0 375500 -10.25101 -10.25101 -0.46977714 -0.26666562 -0.68363087 -0.45903495 -10.25101 0 375600 -10.251034 -10.251034 -0.038884031 -0.022093603 0.25713113 -0.35168962 -10.251034 0 375700 -10.251037 -10.251037 0.073971231 0.1208523 -0.042412817 0.14347421 -10.251037 0 375800 -10.251039 -10.251039 0.28012715 0.28688754 0.17531019 0.37818371 -10.251039 0 375900 -10.251043 -10.251043 -0.11168092 -0.20671459 -0.082860115 -0.045468039 -10.251043 0 376000 -10.251044 -10.251044 0.041004386 0.12154765 -0.032288745 0.033754254 -10.251044 0 376100 -10.251044 -10.251044 -0.0045373869 -0.0093636589 -0.00094527846 -0.0033032234 -10.251044 0 376200 -10.251044 -10.251044 -0.00016435853 -0.0025516146 0.0026883518 -0.00062981274 -10.251044 0 376300 -10.251044 -10.251044 0.00043150108 0.00063208934 0.00024181719 0.00042059672 -10.251044 0 376353 -10.251044 -10.251044 0.00025294488 0.00060507552 0.00027171906 -0.00011795995 -10.251044 0 Loop time of 24.6567 on 1 procs for 871 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 = -10.2507437496 -10.2510436096 -10.2510436096 Force two-norm initial, final = 0.0703898 1.93278e-06 Force max component initial, final = 0.0660627 1.5825e-06 Final line search alpha, max atom move = 1 1.5825e-06 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.111 | 24.111 | 24.111 | 0.0 | 97.79 Neigh | 0.054197 | 0.054197 | 0.054197 | 0.0 | 0.22 Comm | 0.13537 | 0.13537 | 0.13537 | 0.0 | 0.55 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.01 Other | | 0.3542 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 376353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376353 -10.247242 -10.247242 7.3145961 1.5871973 -0.63263124 20.989222 -10.247242 0 376400 -10.247439 -10.247439 0.13970903 0.29315022 -0.056759355 0.18273622 -10.247439 0 376500 -10.247443 -10.247443 -0.27808807 -0.34720518 -0.29123493 -0.1958241 -10.247443 0 376600 -10.247445 -10.247445 -0.23838733 -0.28267035 -0.39746309 -0.035028543 -10.247445 0 376700 -10.247446 -10.247446 -0.028059769 -0.021566878 -0.14106374 0.078451314 -10.247446 0 376800 -10.247447 -10.247447 -0.011204413 -0.0091935552 -0.013547751 -0.010871933 -10.247447 0 376900 -10.247447 -10.247447 -0.00079262529 0.0001859446 -0.00071058542 -0.001853235 -10.247447 0 377000 -10.247447 -10.247447 -0.00018263018 0.0013466928 3.9896899e-06 -0.0018985731 -10.247447 0 377059 -10.247447 -10.247447 -5.6774053e-08 2.1783435e-06 -2.0277544e-06 -3.2091123e-07 -10.247447 0 Loop time of 18.7319 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2472422387 -10.2474469387 -10.2474469387 Force two-norm initial, final = 0.0564008 1.19848e-07 Force max component initial, final = 0.054885 2.54251e-08 Final line search alpha, max atom move = 0.5 1.27125e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.281 | 18.281 | 18.281 | 0.0 | 97.59 Neigh | 0.02839 | 0.02839 | 0.02839 | 0.0 | 0.15 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.75 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 0.2795 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 377059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377059 -10.24185 -10.24185 10.665301 -4.2687861 4.6148599 31.64983 -10.24185 0 377100 -10.242276 -10.242276 1.0930071 0.76842118 0.86777801 1.6428221 -10.242276 0 377200 -10.242289 -10.242289 0.041633349 0.34509791 -0.030906247 -0.18929162 -10.242289 0 377300 -10.242291 -10.242291 -0.222918 -0.48253734 -0.13049453 -0.055722126 -10.242291 0 377400 -10.242292 -10.242292 0.16355123 0.082188435 0.20640592 0.20205934 -10.242292 0 377500 -10.242294 -10.242294 -0.0061895865 0.0017943948 -0.014785517 -0.0055776369 -10.242294 0 377600 -10.242294 -10.242294 0.003703942 0.0054285805 0.0048397664 0.00084347899 -10.242294 0 377700 -10.242294 -10.242294 3.8593201e-05 0.00055994095 0.00021699062 -0.00066115197 -10.242294 0 377800 -10.242294 -10.242294 0.00027561989 0.00052456546 0.00012044179 0.00018185243 -10.242294 0 377900 -10.242294 -10.242294 -1.8131168e-05 -4.1967212e-05 0.00010752029 -0.00011994659 -10.242294 0 378000 -10.242294 -10.242294 -7.1584438e-06 -8.454542e-06 -1.83998e-05 5.3790103e-06 -10.242294 0 378100 -10.242294 -10.242294 6.079971e-06 9.5473991e-06 5.9957974e-06 2.6967165e-06 -10.242294 0 378116 -10.242294 -10.242294 6.8016201e-10 -5.2321026e-09 1.9747818e-08 -1.2475229e-08 -10.242294 0 Loop time of 33.2192 on 1 procs for 1057 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2418502205 -10.2422942812 -10.2422942812 Force two-norm initial, final = 0.0863459 2.24491e-09 Force max component initial, final = 0.0827828 5.14652e-10 Final line search alpha, max atom move = 0.5 2.57326e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.262 | 32.262 | 32.262 | 0.0 | 97.12 Neigh | 0.047112 | 0.047112 | 0.047112 | 0.0 | 0.14 Comm | 0.25447 | 0.25447 | 0.25447 | 0.0 | 0.77 Output | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.00 Modify | 0.0033174 | 0.0033174 | 0.0033174 | 0.0 | 0.01 Other | | 0.6514 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139253 ave 139253 max 139253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139253 Ave neighs/atom = 1200.46 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 : 378116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378116 -10.236937 -10.236937 10.31239 -4.0272816 4.1724359 30.792016 -10.236937 0 378200 -10.23735 -10.23735 0.024285004 0.04044512 -0.031796626 0.064206519 -10.23735 0 378300 -10.237352 -10.237352 0.013475564 0.037921956 -0.053254845 0.05575958 -10.237352 0 378400 -10.237352 -10.237352 -0.0030571197 -0.0124591 0.016215759 -0.012928018 -10.237352 0 378500 -10.237352 -10.237352 0.019367913 0.037402748 0.0063771212 0.014323871 -10.237352 0 378600 -10.237352 -10.237352 -0.011561623 -0.019728913 -0.0041910474 -0.010764909 -10.237352 0 378700 -10.237352 -10.237352 0.0060336381 0.0095120746 0.0022963508 0.006292489 -10.237352 0 378800 -10.237352 -10.237352 -0.0018632372 -0.0031674032 -0.00034680513 -0.0020755034 -10.237352 0 378832 -10.237352 -10.237352 -1.337252e-06 7.4643497e-06 -1.4075447e-05 2.5993415e-06 -10.237352 0 Loop time of 24.4492 on 1 procs for 716 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2369367278 -10.2373519145 -10.2373519145 Force two-norm initial, final = 0.0838471 5.1786e-07 Force max component initial, final = 0.0805693 1.30557e-07 Final line search alpha, max atom move = 0.5 6.52786e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 96.71 Neigh | 0.082517 | 0.082517 | 0.082517 | 0.0 | 0.34 Comm | 0.27314 | 0.27314 | 0.27314 | 0.0 | 1.12 Output | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.00 Modify | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 0.01 Other | | 0.4464 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139193 ave 139193 max 139193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139193 Ave neighs/atom = 1199.94 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 : 378832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378832 -10.23261 -10.23261 9.2262502 -3.6192403 3.5777566 27.720234 -10.23261 0 378900 -10.232942 -10.232942 -0.3220339 -0.1844276 -0.28168034 -0.49999374 -10.232942 0 379000 -10.232945 -10.232945 -0.12914348 -0.25943898 0.022995367 -0.15098682 -10.232945 0 379100 -10.232945 -10.232945 -0.018963584 -0.010691118 -0.014747119 -0.031452516 -10.232945 0 379200 -10.232945 -10.232945 -0.0010767466 -0.0016400448 -0.0024999459 0.00090975092 -10.232945 0 379300 -10.232945 -10.232945 0.0018392861 0.00040276973 0.00085749918 0.0042575895 -10.232945 0 379340 -10.232945 -10.232945 -0.0018268789 -0.001231773 -0.0015834462 -0.0026654174 -10.232945 0 Loop time of 15.3967 on 1 procs for 508 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2326099907 -10.2329453764 -10.2329453764 Force two-norm initial, final = 0.0754179 9.08272e-06 Force max component initial, final = 0.0725588 6.97663e-06 Final line search alpha, max atom move = 1 6.97663e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 96.07 Neigh | 0.057975 | 0.057975 | 0.057975 | 0.0 | 0.38 Comm | 0.19411 | 0.19411 | 0.19411 | 0.0 | 1.26 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 0.3506 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139174 ave 139174 max 139174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139174 Ave neighs/atom = 1199.78 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 : 379340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379340 -10.229006 -10.229006 7.7609627 -3.0403088 2.8975599 23.425637 -10.229006 0 379400 -10.229235 -10.229235 0.13867043 -0.18567967 0.073839395 0.52785155 -10.229235 0 379500 -10.229242 -10.229242 0.046958823 -0.45815614 0.45090698 0.14812563 -10.229242 0 379600 -10.229243 -10.229243 0.028542246 0.25969928 -0.084656867 -0.089415678 -10.229243 0 379700 -10.229245 -10.229245 0.56991353 0.25076824 1.5693932 -0.11042081 -10.229245 0 379800 -10.229246 -10.229246 0.0061891871 -0.0029984562 0.0024804651 0.019085552 -10.229246 0 379900 -10.229246 -10.229246 -0.0047220807 -0.0044131604 -0.0054461821 -0.0043068996 -10.229246 0 380000 -10.229246 -10.229246 0.00029400999 0.0018330777 -0.00079144651 -0.00015960125 -10.229246 0 380100 -10.229246 -10.229246 0.00015119447 0.00026803883 3.2309448e-05 0.00015323513 -10.229246 0 380200 -10.229246 -10.229246 2.6283389e-06 7.2967885e-06 -2.1870889e-06 2.7753172e-06 -10.229246 0 380300 -10.229246 -10.229246 6.8214133e-09 -4.8383161e-09 1.8926785e-08 6.3757716e-09 -10.229246 0 380381 -10.229246 -10.229246 -1.6773992e-10 -3.4275434e-10 -8.9617031e-11 -7.0848402e-11 -10.229246 0 Loop time of 29.9321 on 1 procs for 1041 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 = -10.2290056408 -10.2292457303 -10.2292457303 Force two-norm initial, final = 0.0636839 1.94136e-12 Force max component initial, final = 0.0613386 8.97797e-13 Final line search alpha, max atom move = 1 8.97797e-13 Iterations, force evaluations = 1041 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.843 | 28.843 | 28.843 | 0.0 | 96.36 Neigh | 0.030224 | 0.030224 | 0.030224 | 0.0 | 0.10 Comm | 0.34255 | 0.34255 | 0.34255 | 0.0 | 1.14 Output | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.00 Modify | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.01 Other | | 0.7112 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139069 ave 139069 max 139069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139069 Ave neighs/atom = 1198.87 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 : 380381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380381 -10.22618 -10.22618 6.0987411 -2.4248758 2.2203729 18.500726 -10.22618 0 380400 -10.226308 -10.226308 0.50369821 0.351296 1.1488164 0.010982272 -10.226308 0 380500 -10.22633 -10.22633 -0.38636567 -0.036039184 -0.097378713 -1.0256791 -10.22633 0 380600 -10.226331 -10.226331 -0.059901876 -0.23411774 -0.017565322 0.071977431 -10.226331 0 380700 -10.226331 -10.226331 0.074112002 0.068018326 0.069683848 0.084633832 -10.226331 0 380800 -10.226331 -10.226331 0.011996586 0.019066436 -0.0047905692 0.021713893 -10.226331 0 380900 -10.226331 -10.226331 0.0010838348 0.0049718607 8.3577635e-05 -0.0018039338 -10.226331 0 381000 -10.226331 -10.226331 -0.00023816083 -0.000113054 -0.00027441901 -0.00032700948 -10.226331 0 381087 -10.226331 -10.226331 -2.4366078e-08 -1.0118168e-07 -2.949287e-08 5.7576314e-08 -10.226331 0 Loop time of 20.7088 on 1 procs for 706 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2261801015 -10.2263311426 -10.2263311426 Force two-norm initial, final = 0.0502814 2.09504e-08 Force max component initial, final = 0.0484575 4.5941e-09 Final line search alpha, max atom move = 0.5 2.29705e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.947 | 19.947 | 19.947 | 0.0 | 96.32 Neigh | 0.051884 | 0.051884 | 0.051884 | 0.0 | 0.25 Comm | 0.22751 | 0.22751 | 0.22751 | 0.0 | 1.10 Output | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.00 Modify | 0.0027974 | 0.0027974 | 0.0027974 | 0.0 | 0.01 Other | | 0.4791 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139028 ave 139028 max 139028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139028 Ave neighs/atom = 1198.52 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381087 -10.224152 -10.224152 4.3730822 -1.7414982 1.5571436 13.303601 -10.224152 0 381100 -10.224215 -10.224215 -0.072886943 -0.39531379 -0.15516645 0.33181941 -10.224215 0 381200 -10.224228 -10.224228 0.070605158 0.075321755 0.42496214 -0.28846842 -10.224228 0 381300 -10.224231 -10.224231 0.088978364 -0.16806765 0.30950676 0.12549598 -10.224231 0 381400 -10.224231 -10.224231 0.06297757 0.019030549 -0.028066568 0.19796873 -10.224231 0 381500 -10.224231 -10.224231 0.013805792 0.046561218 -0.0089705237 0.0038266824 -10.224231 0 381600 -10.224231 -10.224231 0.0046460886 -0.0015092571 0.018397794 -0.002950271 -10.224231 0 381700 -10.224231 -10.224231 0.0045247053 0.0060593685 0.01107409 -0.0035593421 -10.224231 0 381800 -10.224231 -10.224231 -0.0015120399 0.00088692179 -0.002442528 -0.0029805137 -10.224231 0 381900 -10.224231 -10.224231 6.3497881e-05 0.0008399662 0.00077331367 -0.0014227862 -10.224231 0 382000 -10.224231 -10.224231 -3.1985776e-05 -8.3713213e-05 0.00019704712 -0.00020929123 -10.224231 0 382005 -10.224231 -10.224231 -1.7840143e-05 -0.00029659024 9.7975255e-05 0.00014509456 -10.224231 0 Loop time of 25.4477 on 1 procs for 918 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2241518203 -10.2242312584 -10.2242312584 Force two-norm initial, final = 0.0361477 1.16592e-06 Force max component initial, final = 0.0348534 7.77176e-07 Final line search alpha, max atom move = 1 7.77176e-07 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.542 | 24.542 | 24.542 | 0.0 | 96.44 Neigh | 0.024342 | 0.024342 | 0.024342 | 0.0 | 0.10 Comm | 0.29001 | 0.29001 | 0.29001 | 0.0 | 1.14 Output | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.00 Modify | 0.0035777 | 0.0035777 | 0.0035777 | 0.0 | 0.01 Other | | 0.5874 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139076 ave 139076 max 139076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139076 Ave neighs/atom = 1198.93 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382005 -10.222923 -10.222923 2.6082557 -1.0818545 0.92270479 7.983917 -10.222923 0 382100 -10.222953 -10.222953 0.0028912838 0.010755063 -0.031890851 0.029809639 -10.222953 0 382200 -10.222953 -10.222953 0.005831433 0.012810614 -0.048028753 0.052712438 -10.222953 0 382300 -10.222953 -10.222953 0.012542932 0.013177639 -0.0036124765 0.028063633 -10.222953 0 382400 -10.222953 -10.222953 0.0018726514 0.00099328773 -0.0038009384 0.0084256049 -10.222953 0 382500 -10.222953 -10.222953 5.9413259e-05 9.3600783e-05 9.4024765e-05 -9.3857726e-06 -10.222953 0 382600 -10.222953 -10.222953 6.9952605e-07 4.9983739e-06 3.3283899e-06 -6.2281856e-06 -10.222953 0 382700 -10.222953 -10.222953 -2.3977688e-07 -3.3717561e-07 -9.6451706e-08 -2.8570332e-07 -10.222953 0 382715 -10.222953 -10.222953 8.4585321e-10 1.3811966e-09 -1.5774677e-09 2.7338308e-09 -10.222953 0 Loop time of 21.655 on 1 procs for 710 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2229228962 -10.2229529043 -10.2229529043 Force two-norm initial, final = 0.0217194 3.34136e-10 Force max component initial, final = 0.0209203 8.2935e-11 Final line search alpha, max atom move = 0.5 4.14675e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 96.84 Neigh | 0.026177 | 0.026177 | 0.026177 | 0.0 | 0.12 Comm | 0.25262 | 0.25262 | 0.25262 | 0.0 | 1.17 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.00 Modify | 0.0026948 | 0.0026948 | 0.0026948 | 0.0 | 0.01 Other | | 0.4029 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 382715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382715 -10.22249 -10.22249 0.94570862 -0.36420733 0.33363053 2.8677027 -10.22249 0 382800 -10.222495 -10.222495 -0.010735753 -0.022107406 0.049828829 -0.059928682 -10.222495 0 382900 -10.222495 -10.222495 -0.01299101 -0.0078181951 -0.0024513959 -0.028703438 -10.222495 0 383000 -10.222495 -10.222495 -0.00017810123 -0.00061052543 0.0002321683 -0.00015594657 -10.222495 0 383100 -10.222495 -10.222495 -2.320575e-05 6.1951695e-06 9.5040474e-06 -8.5316467e-05 -10.222495 0 Loop time of 12.0486 on 1 procs for 385 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.222490189 -10.222494883 -10.222494883 Force two-norm initial, final = 0.00782598 2.92755e-07 Force max component initial, final = 0.00751508 2.23579e-07 Final line search alpha, max atom move = 0.5 1.1179e-07 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 97.53 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.03 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 1.03 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.1673 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139094 ave 139094 max 139094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139094 Ave neighs/atom = 1199.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383100 -10.222853 -10.222853 -0.69822344 0.33072163 -0.23714716 -2.1882448 -10.222853 0 383200 -10.222856 -10.222856 0.079106154 -0.021753923 0.16823973 0.090832658 -10.222856 0 383300 -10.222856 -10.222856 -0.077204644 -0.12155894 -0.065109252 -0.044945744 -10.222856 0 383400 -10.222856 -10.222856 0.024391153 0.0045533706 0.027030464 0.041589626 -10.222856 0 383500 -10.222856 -10.222856 -0.017068557 -0.015357704 -0.021988012 -0.013859955 -10.222856 0 383600 -10.222856 -10.222856 -0.022047472 -0.019078981 -0.026752468 -0.020310967 -10.222856 0 383700 -10.222856 -10.222856 -0.0061427969 -0.0062404356 -0.0058469171 -0.0063410379 -10.222856 0 383800 -10.222856 -10.222856 -0.0031423932 -0.0051082914 -0.0011982683 -0.0031206199 -10.222856 0 383900 -10.222856 -10.222856 0.0023019682 0.0019453104 0.00043665929 0.0045239348 -10.222856 0 384000 -10.222856 -10.222856 -0.00017095166 -0.0003851143 -0.00016708366 3.9342979e-05 -10.222856 0 384100 -10.222856 -10.222856 -1.2470196e-05 -4.7035789e-06 3.3783066e-06 -3.6085314e-05 -10.222856 0 384156 -10.222856 -10.222856 2.2846368e-07 1.3042438e-06 -1.3956402e-06 7.7678739e-07 -10.222856 0 Loop time of 35.9727 on 1 procs for 1056 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2228528469 -10.2228560489 -10.2228560489 Force two-norm initial, final = 0.00600656 6.77528e-09 Force max component initial, final = 0.00573472 3.65745e-09 Final line search alpha, max atom move = 0.5 1.82872e-09 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.674 | 34.674 | 34.674 | 0.0 | 96.39 Neigh | 0.0048347 | 0.0048347 | 0.0048347 | 0.0 | 0.01 Comm | 0.44832 | 0.44832 | 0.44832 | 0.0 | 1.25 Output | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.00 Modify | 0.0044072 | 0.0044072 | 0.0044072 | 0.0 | 0.01 Other | | 0.84 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139093 ave 139093 max 139093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139093 Ave neighs/atom = 1199.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384156 -10.224013 -10.224013 -2.3144817 0.97170815 -0.80704608 -7.1081072 -10.224013 0 384200 -10.224037 -10.224037 -0.0029585849 -0.16599528 -0.45332068 0.61044021 -10.224037 0 384300 -10.224038 -10.224038 0.031536442 -0.049827134 0.10882597 0.03561049 -10.224038 0 384400 -10.224038 -10.224038 0.00028871738 0.00048922551 0.001616984 -0.0012400574 -10.224038 0 384500 -10.224038 -10.224038 -8.4049793e-05 -3.2419709e-05 -0.00010490281 -0.00011482686 -10.224038 0 384511 -10.224038 -10.224038 -7.0731104e-08 -1.1775299e-06 2.2150011e-06 -1.2496645e-06 -10.224038 0 Loop time of 10.7116 on 1 procs for 355 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2240127095 -10.2240377284 -10.2240377284 Force two-norm initial, final = 0.0193328 2.68885e-07 Force max component initial, final = 0.0186276 7.61599e-08 Final line search alpha, max atom move = 0.5 3.80799e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 96.30 Neigh | 0.025223 | 0.025223 | 0.025223 | 0.0 | 0.24 Comm | 0.13661 | 0.13661 | 0.13661 | 0.0 | 1.28 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.2326 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139112 ave 139112 max 139112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139112 Ave neighs/atom = 1199.24 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384511 -10.225972 -10.225972 -3.8710841 1.6025414 -1.3681496 -11.847644 -10.225972 0 384600 -10.226041 -10.226041 -0.10980664 -0.57728338 0.017572642 0.2302908 -10.226041 0 384700 -10.226041 -10.226041 -0.029298055 -0.0021692316 0.069686311 -0.15541124 -10.226041 0 384754 -10.226041 -10.226041 -1.0714156e-05 0.00039977024 -0.00042933088 -2.5818199e-06 -10.226041 0 Loop time of 7.44994 on 1 procs for 243 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2259721557 -10.2260411953 -10.2260411953 Force two-norm initial, final = 0.0322064 2.79403e-06 Force max component initial, final = 0.031045 1.12483e-06 Final line search alpha, max atom move = 1 1.12483e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1369 | 7.1369 | 7.1369 | 0.0 | 95.80 Neigh | 0.040554 | 0.040554 | 0.040554 | 0.0 | 0.54 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 1.52 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.01 Other | | 0.158 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139171 ave 139171 max 139171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139171 Ave neighs/atom = 1199.75 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 : 384754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384754 -10.228728 -10.228728 -5.3701589 2.1292525 -1.9188778 -16.320851 -10.228728 0 384800 -10.228845 -10.228845 -0.5422228 -1.481771 -0.43050931 0.28561192 -10.228845 0 384900 -10.228855 -10.228855 0.047083907 -0.44511944 0.75964133 -0.17327017 -10.228855 0 385000 -10.228859 -10.228859 -0.039043232 -0.37993082 0.22277409 0.040027031 -10.228859 0 385100 -10.22886 -10.22886 0.012602081 -0.13461206 0.044161862 0.12825644 -10.22886 0 385200 -10.228861 -10.228861 -0.011562965 -0.014637942 -0.045342617 0.025291663 -10.228861 0 385300 -10.228861 -10.228861 -0.0053140061 -0.012201699 -0.0061635125 0.0024231928 -10.228861 0 385400 -10.228861 -10.228861 0.0027898322 0.0037177548 0.0033930873 0.0012586546 -10.228861 0 385500 -10.228861 -10.228861 0.0010797117 0.00024389159 0.00092593585 0.0020693076 -10.228861 0 385600 -10.228861 -10.228861 -6.8422874e-09 -3.0243551e-08 2.7502364e-07 -2.6530695e-07 -10.228861 0 385700 -10.228861 -10.228861 -1.9032157e-09 -6.7097485e-09 -4.0336221e-09 5.0337236e-09 -10.228861 0 385720 -10.228861 -10.228861 1.4487165e-09 -4.602113e-09 3.3441046e-10 8.613852e-09 -10.228861 0 Loop time of 30.97 on 1 procs for 966 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 = -10.2287280909 -10.2288609218 -10.2288609218 Force two-norm initial, final = 0.0443449 2.62685e-11 Force max component initial, final = 0.0427593 2.25678e-11 Final line search alpha, max atom move = 1 2.25678e-11 Iterations, force evaluations = 966 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.774 | 29.774 | 29.774 | 0.0 | 96.14 Neigh | 0.079645 | 0.079645 | 0.079645 | 0.0 | 0.26 Comm | 0.3899 | 0.3899 | 0.3899 | 0.0 | 1.26 Output | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.00 Modify | 0.0040267 | 0.0040267 | 0.0040267 | 0.0 | 0.01 Other | | 0.7217 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139175 ave 139175 max 139175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139175 Ave neighs/atom = 1199.78 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 : 385720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385720 -10.232259 -10.232259 -6.7474462 2.6408137 -2.4724014 -20.410751 -10.232259 0 385800 -10.232469 -10.232469 0.46193691 0.1536803 0.38130274 0.8508277 -10.232469 0 385900 -10.232471 -10.232471 0.010626089 -0.077145248 0.080118762 0.028904753 -10.232471 0 386000 -10.232471 -10.232471 0.0073396662 0.046419437 -0.01300625 -0.011394189 -10.232471 0 386100 -10.232471 -10.232471 -0.00042028486 0.0031164786 -0.0023119409 -0.0020653923 -10.232471 0 386200 -10.232471 -10.232471 8.1172123e-05 0.00011500942 0.000102392 2.6114949e-05 -10.232471 0 386300 -10.232471 -10.232471 -9.7309775e-06 1.8335317e-05 1.4813494e-05 -6.2341744e-05 -10.232471 0 386400 -10.232471 -10.232471 -7.4443998e-06 -8.4776757e-06 -7.4457354e-06 -6.4097883e-06 -10.232471 0 386426 -10.232471 -10.232471 -2.0076307e-10 -5.7776614e-08 6.4077246e-08 -6.9029217e-09 -10.232471 0 Loop time of 22.5092 on 1 procs for 706 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2322594782 -10.2324711645 -10.2324711645 Force two-norm initial, final = 0.0554703 4.93148e-10 Force max component initial, final = 0.0534621 1.67795e-10 Final line search alpha, max atom move = 0.5 8.38975e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.553 | 21.553 | 21.553 | 0.0 | 95.75 Neigh | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.46 Comm | 0.29105 | 0.29105 | 0.29105 | 0.0 | 1.29 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.00 Modify | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.10 Other | | 0.5387 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139235 ave 139235 max 139235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139235 Ave neighs/atom = 1200.3 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 : 386426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386426 -10.236505 -10.236505 -7.9598259 3.0292347 -2.9884748 -23.920237 -10.236505 0 386500 -10.236798 -10.236798 0.22249233 0.37268674 0.29729075 -0.0025005155 -10.236798 0 386600 -10.236801 -10.236801 -0.017504934 0.10029727 -0.069772749 -0.083039321 -10.236801 0 386700 -10.236801 -10.236801 -0.098407362 -0.048573394 -0.0064909061 -0.24015779 -10.236801 0 386800 -10.236801 -10.236801 0.00085795982 0.00039844566 0.0019132153 0.00026221849 -10.236801 0 386900 -10.236801 -10.236801 -0.00016159876 -0.00060296771 0.0004997843 -0.00038161286 -10.236801 0 387000 -10.236801 -10.236801 -8.0155532e-05 0.0003080512 -9.0918008e-05 -0.00045759979 -10.236801 0 387100 -10.236801 -10.236801 -2.9898481e-05 -0.00015076453 -6.0415159e-05 0.00012148425 -10.236801 0 387137 -10.236801 -10.236801 6.4241034e-09 1.5199945e-06 6.0348843e-06 -7.5356065e-06 -10.236801 0 Loop time of 22.2412 on 1 procs for 711 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2365051197 -10.2368012728 -10.2368012728 Force two-norm initial, final = 0.0650122 3.00951e-08 Force max component initial, final = 0.0626363 1.97329e-08 Final line search alpha, max atom move = 0.5 9.86646e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.184 | 21.184 | 21.184 | 0.0 | 95.25 Neigh | 0.043615 | 0.043615 | 0.043615 | 0.0 | 0.20 Comm | 0.28597 | 0.28597 | 0.28597 | 0.0 | 1.29 Output | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.00 Modify | 0.0057089 | 0.0057089 | 0.0057089 | 0.0 | 0.03 Other | | 0.7215 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139306 ave 139306 max 139306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139306 Ave neighs/atom = 1200.91 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 : 387137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387137 -10.241326 -10.241326 -8.8208629 3.3951905 -3.4540459 -26.403733 -10.241326 0 387200 -10.241684 -10.241684 -0.90555642 -1.0520133 -1.3394747 -0.32518126 -10.241684 0 387300 -10.241691 -10.241691 0.012450421 -0.23092597 0.16881374 0.099463492 -10.241691 0 387400 -10.241692 -10.241692 -0.25742476 0.056971784 -0.55173524 -0.27751084 -10.241692 0 387500 -10.241693 -10.241693 0.74547423 0.6867956 0.8892166 0.66041049 -10.241693 0 387600 -10.241694 -10.241694 -0.0038148982 -0.0036939252 -0.00184832 -0.0059024495 -10.241694 0 387679 -10.241694 -10.241694 -1.7863045e-05 -6.1371868e-05 -1.4606252e-06 9.2433564e-06 -10.241694 0 Loop time of 14.7697 on 1 procs for 542 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2413255749 -10.2416938564 -10.2416938564 Force two-norm initial, final = 0.0718315 5.2521e-07 Force max component initial, final = 0.069116 1.60575e-07 Final line search alpha, max atom move = 0.5 8.02875e-08 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 95.79 Neigh | 0.052636 | 0.052636 | 0.052636 | 0.0 | 0.36 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 1.26 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.01 Other | | 0.3797 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139338 ave 139338 max 139338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139338 Ave neighs/atom = 1201.19 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387679 -10.246446 -10.246446 -9.1554859 3.6119789 -3.8357337 -27.242703 -10.246446 0 387700 -10.2468 -10.2468 -3.2293674 -2.4188611 -0.19224412 -7.076997 -10.2468 0 387800 -10.246846 -10.246846 0.10331157 0.57713261 -0.17220944 -0.094988462 -10.246846 0 387900 -10.246846 -10.246846 0.032192775 0.041927323 0.01921457 0.035436431 -10.246846 0 388000 -10.246846 -10.246846 0.0017571988 -0.0050359843 0.0024899281 0.0078176525 -10.246846 0 388100 -10.246846 -10.246846 -0.009023496 -0.010788331 -0.011709244 -0.0045729129 -10.246846 0 388200 -10.246846 -10.246846 0.00012025248 -0.0014534035 -2.8296768e-06 0.0018169906 -10.246846 0 388300 -10.246846 -10.246846 0.00030252213 0.00042769909 0.00033118076 0.00014868655 -10.246846 0 388329 -10.246846 -10.246846 -0.00014631045 -0.00035334354 -0.00020506553 0.00011947772 -10.246846 0 Loop time of 19.2033 on 1 procs for 650 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 = -10.2464460175 -10.2468459545 -10.2468459545 Force two-norm initial, final = 0.0742511 1.2036e-06 Force max component initial, final = 0.0712857 9.24122e-07 Final line search alpha, max atom move = 1 9.24122e-07 Iterations, force evaluations = 650 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 96.50 Neigh | 0.076346 | 0.076346 | 0.076346 | 0.0 | 0.40 Comm | 0.22071 | 0.22071 | 0.22071 | 0.0 | 1.15 Output | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.00 Modify | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.01 Other | | 0.3725 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139159 ave 139159 max 139159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139159 Ave neighs/atom = 1199.65 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 : 388329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388329 -10.251383 -10.251383 -8.6681575 3.67383 -4.0251138 -25.653189 -10.251383 0 388400 -10.251728 -10.251728 0.68222042 0.7575307 -0.15611675 1.4452473 -10.251728 0 388500 -10.251741 -10.251741 -0.012609204 0.037694503 -0.021295261 -0.054226854 -10.251741 0 388600 -10.251741 -10.251741 -0.0029807242 1.7954482e-05 0.0038407798 -0.012800907 -10.251741 0 388700 -10.251741 -10.251741 0.0060015389 0.011279601 0.0073445573 -0.00061954155 -10.251741 0 388800 -10.251741 -10.251741 0.00067124463 0.00080453234 0.0011792459 2.9955616e-05 -10.251741 0 388900 -10.251741 -10.251741 -0.00036588133 0.00024945095 -0.00045913598 -0.00088795896 -10.251741 0 389000 -10.251741 -10.251741 9.5502556e-05 -0.00064904193 0.00030390929 0.0006316403 -10.251741 0 389100 -10.251741 -10.251741 1.4160373e-05 4.5619878e-05 5.8423e-05 -6.1561757e-05 -10.251741 0 389200 -10.251741 -10.251741 8.2913432e-07 9.2208503e-07 1.198865e-06 3.6645296e-07 -10.251741 0 389300 -10.251741 -10.251741 1.9927254e-07 1.2771824e-07 1.7073342e-07 2.9936597e-07 -10.251741 0 389400 -10.251741 -10.251741 -1.4113207e-10 3.3859182e-09 -2.9945389e-09 -8.1477547e-10 -10.251741 0 389440 -10.251741 -10.251741 -3.2215718e-09 -4.8811627e-09 -2.2071761e-09 -2.5763765e-09 -10.251741 0 Loop time of 32.6176 on 1 procs for 1111 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 = -10.251383208 -10.251741457 -10.251741457 Force two-norm initial, final = 0.0701685 1.58902e-11 Force max component initial, final = 0.0671013 1.27613e-11 Final line search alpha, max atom move = 1 1.27613e-11 Iterations, force evaluations = 1111 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.576 | 31.576 | 31.576 | 0.0 | 96.81 Neigh | 0.055861 | 0.055861 | 0.055861 | 0.0 | 0.17 Comm | 0.36682 | 0.36682 | 0.36682 | 0.0 | 1.12 Output | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.00 Modify | 0.0040321 | 0.0040321 | 0.0040321 | 0.0 | 0.01 Other | | 0.6138 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139281 ave 139281 max 139281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139281 Ave neighs/atom = 1200.7 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 : 389440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389440 -10.255395 -10.255395 -6.8826831 3.5387382 -3.845915 -20.340872 -10.255395 0 389500 -10.255622 -10.255622 -1.5841227 -1.9572913 -0.7895621 -2.0055148 -10.255622 0 389600 -10.255624 -10.255624 -0.056564227 -0.10165185 0.023632648 -0.091673474 -10.255624 0 389700 -10.255624 -10.255624 -0.10543916 -0.053793267 -0.021165183 -0.24135902 -10.255624 0 389800 -10.255624 -10.255624 0.10038537 0.049780162 0.18788127 0.063494688 -10.255624 0 389900 -10.255624 -10.255624 0.011378331 -0.01179202 0.035739351 0.010187663 -10.255624 0 390000 -10.255624 -10.255624 0.00060871321 -0.00057856617 0.0013889746 0.0010157312 -10.255624 0 390100 -10.255624 -10.255624 0.00020655402 0.00025824833 0.00016636094 0.00019505281 -10.255624 0 390146 -10.255624 -10.255624 -1.3209371e-07 -1.0035022e-05 2.0809429e-06 7.557798e-06 -10.255624 0 Loop time of 18.161 on 1 procs for 706 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2553954961 -10.2556241812 -10.2556241812 Force two-norm initial, final = 0.0561892 2.56261e-07 Force max component initial, final = 0.0531876 5.82065e-08 Final line search alpha, max atom move = 0.5 2.91032e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.644 | 17.644 | 17.644 | 0.0 | 97.15 Neigh | 0.066452 | 0.066452 | 0.066452 | 0.0 | 0.37 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.81 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 0.01 Other | | 0.3014 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139303 ave 139303 max 139303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139303 Ave neighs/atom = 1200.89 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390146 -10.257557 -10.257557 -3.5956421 3.1763491 -3.206649 -10.756627 -10.257557 0 390200 -10.257623 -10.257623 -0.066303569 -0.15147079 -0.15236839 0.10492847 -10.257623 0 390300 -10.257625 -10.257625 0.12010433 0.064646172 0.14003672 0.15563008 -10.257625 0 390400 -10.257625 -10.257625 0.14850812 0.21692412 0.12619735 0.1024029 -10.257625 0 390500 -10.257625 -10.257625 -0.027926686 -0.02758065 -0.028960081 -0.027239328 -10.257625 0 390600 -10.257625 -10.257625 0.01053215 0.00097425318 0.0083663463 0.022255851 -10.257625 0 390700 -10.257625 -10.257625 0.00091883457 0.0064577811 0.0042202832 -0.0079215607 -10.257625 0 390800 -10.257625 -10.257625 -0.00038476228 -0.00037379293 -0.00068121223 -9.9281661e-05 -10.257625 0 390852 -10.257625 -10.257625 -2.5228472e-07 -1.807794e-06 4.5322391e-06 -3.4812992e-06 -10.257625 0 Loop time of 19.8292 on 1 procs for 706 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575567077 -10.2576253659 -10.2576253659 Force two-norm initial, final = 0.0311968 2.72518e-07 Force max component initial, final = 0.0281191 6.7853e-08 Final line search alpha, max atom move = 0.5 3.39265e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.23 | 19.23 | 19.23 | 0.0 | 96.98 Neigh | 0.051641 | 0.051641 | 0.051641 | 0.0 | 0.26 Comm | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.84 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 0.01 Other | | 0.3789 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 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 : 390852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390852 -10.257094 -10.257094 1.0490347 2.5240926 -2.1122884 2.7352998 -10.257094 0 390900 -10.257107 -10.257107 0.045116985 0.059221148 0.021676466 0.054453341 -10.257107 0 391000 -10.257107 -10.257107 -0.045030942 -0.078761524 -0.086062432 0.02973113 -10.257107 0 391100 -10.257107 -10.257107 0.10390865 0.12149378 0.12521708 0.065015078 -10.257107 0 391200 -10.257107 -10.257107 -0.011903132 -0.010552738 -0.010230618 -0.014926039 -10.257107 0 391300 -10.257107 -10.257107 -0.0041581854 -0.0049805427 0.0080770788 -0.015571092 -10.257107 0 391400 -10.257107 -10.257107 -3.059262e-05 -0.00027617991 0.00017066466 1.3737391e-05 -10.257107 0 391401 -10.257107 -10.257107 0.00068879569 0.0005943207 0.00082846551 0.00064360087 -10.257107 0 Loop time of 14.876 on 1 procs for 549 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2570942999 -10.2571070894 -10.2571070894 Force two-norm initial, final = 0.011565 3.16524e-06 Force max component initial, final = 0.00714946 2.16561e-06 Final line search alpha, max atom move = 1 2.16561e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.515 | 14.515 | 14.515 | 0.0 | 97.57 Neigh | 0.0045481 | 0.0045481 | 0.0045481 | 0.0 | 0.03 Comm | 0.13672 | 0.13672 | 0.13672 | 0.0 | 0.92 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.12 Other | | 0.2018 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139368 ave 139368 max 139368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139368 Ave neighs/atom = 1201.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391401 -10.253884 -10.253884 6.0938964 1.5463404 -0.74204938 17.477398 -10.253884 0 391500 -10.254037 -10.254037 -0.058708852 -0.012757957 -0.043837067 -0.11953153 -10.254037 0 391600 -10.254038 -10.254038 -0.042696923 -0.024580438 -0.038631941 -0.06487839 -10.254038 0 391700 -10.254038 -10.254038 -0.051107819 -0.036745785 -0.049225023 -0.067352648 -10.254038 0 391800 -10.254038 -10.254038 -0.011803327 -0.02874533 -0.0048878022 -0.0017768477 -10.254038 0 391900 -10.254038 -10.254038 0.016858308 0.0044508053 0.030939243 0.015184877 -10.254038 0 392000 -10.254038 -10.254038 -2.9137699e-05 -2.8243998e-05 -6.1117226e-05 1.9481265e-06 -10.254038 0 392081 -10.254038 -10.254038 -3.7846817e-05 -3.4863157e-05 -2.8866519e-05 -4.9810774e-05 -10.254038 0 Loop time of 16.3337 on 1 procs for 680 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2538836059 -10.254037861 -10.254037861 Force two-norm initial, final = 0.0470959 1.76704e-07 Force max component initial, final = 0.0456836 1.30192e-07 Final line search alpha, max atom move = 1 1.30192e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 97.35 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.11 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.95 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.01 Other | | 0.2578 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139301 ave 139301 max 139301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139301 Ave neighs/atom = 1200.87 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 : 392081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392081 -10.248609 -10.248609 10.239889 0.33609886 0.51449873 29.869069 -10.248609 0 392100 -10.248961 -10.248961 -0.73423211 -0.045498151 2.0720072 -4.2292054 -10.248961 0 392200 -10.249012 -10.249012 -0.37384543 -0.31599373 -0.20855981 -0.59698275 -10.249012 0 392300 -10.249018 -10.249018 0.0081795776 -0.44950844 -0.056385302 0.53043247 -10.249018 0 392400 -10.249021 -10.249021 -0.12979395 -0.13977012 -0.14320896 -0.10640277 -10.249021 0 392500 -10.249022 -10.249022 -0.013588621 0.0079759783 -0.021776541 -0.026965299 -10.249022 0 392600 -10.249022 -10.249022 -0.0033665391 -0.0020107328 -0.017391587 0.0093027025 -10.249022 0 392700 -10.249022 -10.249022 -0.0015178719 -0.0018706722 -0.001536759 -0.0011461844 -10.249022 0 392793 -10.249022 -10.249022 -1.6685829e-05 -1.5754247e-05 -1.7152588e-05 -1.715065e-05 -10.249022 0 Loop time of 17.9163 on 1 procs for 712 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2486093454 -10.2490216253 -10.2490216253 Force two-norm initial, final = 0.0800513 2.01467e-07 Force max component initial, final = 0.07809 4.48581e-08 Final line search alpha, max atom move = 0.5 2.24291e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 97.33 Neigh | 0.048579 | 0.048579 | 0.048579 | 0.0 | 0.27 Comm | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.76 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 0.2906 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139234 ave 139234 max 139234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139234 Ave neighs/atom = 1200.29 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 : 392793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392793 -10.24232 -10.24232 12.727323 -0.82178396 1.3844174 37.619336 -10.24232 0 392800 -10.242741 -10.242741 0.62288946 -0.94899784 0.092957439 2.7247088 -10.242741 0 392900 -10.242939 -10.242939 -0.05479415 -0.35269772 -0.22340298 0.41171825 -10.242939 0 393000 -10.242942 -10.242942 -0.014990638 -0.11176239 0.14120215 -0.074411668 -10.242942 0 393100 -10.242942 -10.242942 0.007484408 -0.073587729 0.11351052 -0.017469567 -10.242942 0 393200 -10.242942 -10.242942 -0.0020760362 0.0045069097 -0.0064729888 -0.0042620293 -10.242942 0 393300 -10.242942 -10.242942 -0.0041431095 -0.0063260529 -0.0011606413 -0.0049426345 -10.242942 0 393400 -10.242942 -10.242942 -0.00041976635 -0.00028015477 -0.0010247262 4.5581921e-05 -10.242942 0 393433 -10.242942 -10.242942 1.899426e-05 4.9015784e-06 1.2204982e-05 3.987622e-05 -10.242942 0 Loop time of 13.878 on 1 procs for 640 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2423196396 -10.2429419295 -10.2429419295 Force two-norm initial, final = 0.100855 1.58036e-07 Force max component initial, final = 0.0983866 1.04281e-07 Final line search alpha, max atom move = 1 1.04281e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 97.15 Neigh | 0.059827 | 0.059827 | 0.059827 | 0.0 | 0.43 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.72 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.01 Other | | 0.2338 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 1199.17 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 : 393433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393433 -10.23589 -10.23589 13.493986 -1.8002397 1.8095386 40.47266 -10.23589 0 393500 -10.236559 -10.236559 -0.38311805 -0.54627167 0.51361292 -1.1166954 -10.236559 0 393600 -10.236575 -10.236575 -0.69681011 -0.8533623 -1.0138443 -0.22322367 -10.236575 0 393700 -10.236586 -10.236586 -0.98934667 -0.65782791 -0.29540395 -2.0148082 -10.236586 0 393800 -10.236589 -10.236589 0.021947622 -0.13068791 0.066022319 0.13050846 -10.236589 0 393900 -10.236589 -10.236589 -0.0072197172 -0.018916618 0.019617811 -0.022360344 -10.236589 0 394000 -10.236589 -10.236589 -0.013295855 -0.017679209 -0.0044827992 -0.017725557 -10.236589 0 394100 -10.236589 -10.236589 -0.015471735 -0.015364545 -0.023767095 -0.0072835645 -10.236589 0 394200 -10.236589 -10.236589 0.0019486731 -0.0038548009 0.01318966 -0.0034888394 -10.236589 0 394300 -10.236589 -10.236589 -7.0740005e-05 0.00050354436 -0.0005431753 -0.00017258907 -10.236589 0 394400 -10.236589 -10.236589 -0.00051089047 -0.0033218538 0.0025036376 -0.00071445521 -10.236589 0 394490 -10.236589 -10.236589 -1.5116649e-07 -1.2332655e-05 1.5925986e-05 -4.0468304e-06 -10.236589 0 Loop time of 23.6907 on 1 procs for 1057 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2358899174 -10.236589238 -10.236589238 Force two-norm initial, final = 0.108598 2.14139e-07 Force max component initial, final = 0.105895 4.1687e-08 Final line search alpha, max atom move = 0.5 2.08435e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.12 | 23.12 | 23.12 | 0.0 | 97.59 Neigh | 0.048221 | 0.048221 | 0.048221 | 0.0 | 0.20 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.64 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0025012 | 0.0025012 | 0.0025012 | 0.0 | 0.01 Other | | 0.3687 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138932 ave 138932 max 138932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138932 Ave neighs/atom = 1197.69 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 : 394490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394490 -10.229849 -10.229849 13.077341 -2.3676897 1.9408385 39.658874 -10.229849 0 394500 -10.230364 -10.230364 -7.7321524 1.4095041 -24.51953 -0.086431507 -10.230364 0 394600 -10.230508 -10.230508 0.12547536 0.097634942 0.20676877 0.072022385 -10.230508 0 394700 -10.230509 -10.230509 0.014552255 0.01193621 -0.049451288 0.081171842 -10.230509 0 394800 -10.230509 -10.230509 -0.0015827141 -0.0074161222 -0.033446134 0.036114114 -10.230509 0 394900 -10.230509 -10.230509 0.010897921 0.0020500665 0.017288479 0.013355218 -10.230509 0 395000 -10.230509 -10.230509 0.002071591 0.00429578 -0.0024409134 0.0043599065 -10.230509 0 395100 -10.230509 -10.230509 0.00010804152 -0.00017834053 0.00018979143 0.00031267367 -10.230509 0 395200 -10.230509 -10.230509 0.00078152659 0.0012028571 0.00035608561 0.00078563705 -10.230509 0 395242 -10.230509 -10.230509 -2.1738819e-06 -9.5863537e-06 4.1914918e-06 -1.1267837e-06 -10.230509 0 Loop time of 17.1418 on 1 procs for 752 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 = -10.229849183 -10.2305087867 -10.2305087867 Force two-norm initial, final = 0.106498 7.88172e-08 Force max component initial, final = 0.103815 2.51089e-08 Final line search alpha, max atom move = 1 2.51089e-08 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.697 | 16.697 | 16.697 | 0.0 | 97.41 Neigh | 0.064054 | 0.064054 | 0.064054 | 0.0 | 0.37 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.65 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 0.2673 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138932 ave 138932 max 138932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138932 Ave neighs/atom = 1197.69 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 : 395242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395242 -10.224461 -10.224461 11.852229 -2.6494384 1.8309964 36.375129 -10.224461 0 395300 -10.224998 -10.224998 -0.89693684 -0.56692372 -0.82758254 -1.2963043 -10.224998 0 395400 -10.225014 -10.225014 -0.00042091272 0.01428457 0.013939273 -0.029486581 -10.225014 0 395500 -10.225014 -10.225014 -0.00096547963 -0.007100443 0.0051179878 -0.00091398362 -10.225014 0 395600 -10.225014 -10.225014 -0.0023879977 -0.0022379289 -0.0025514054 -0.0023746589 -10.225014 0 395700 -10.225014 -10.225014 -8.0045845e-05 0.00062275301 -0.00012741459 -0.00073547595 -10.225014 0 395800 -10.225014 -10.225014 -0.00039319726 -0.00075803286 0.0019077516 -0.0023293105 -10.225014 0 395900 -10.225014 -10.225014 -8.7068044e-06 4.2986544e-05 -1.404011e-05 -5.5066847e-05 -10.225014 0 396000 -10.225014 -10.225014 2.3965817e-07 -2.4381755e-07 -2.2009304e-07 1.1828851e-06 -10.225014 0 396100 -10.225014 -10.225014 -5.8445866e-07 -7.6288499e-07 3.1310238e-07 -1.3035934e-06 -10.225014 0 396200 -10.225014 -10.225014 7.1994147e-08 1.2729273e-07 5.3340935e-08 3.5348778e-08 -10.225014 0 396296 -10.225014 -10.225014 -2.686851e-10 -1.7912567e-10 -1.7014067e-10 -4.5678897e-10 -10.225014 0 Loop time of 24.5391 on 1 procs for 1054 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 = -10.2244607182 -10.2250141045 -10.2250141045 Force two-norm initial, final = 0.0977653 2.90645e-12 Force max component initial, final = 0.0952651 1.19628e-12 Final line search alpha, max atom move = 1 1.19628e-12 Iterations, force evaluations = 1054 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.947 | 23.947 | 23.947 | 0.0 | 97.59 Neigh | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.17 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.76 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.0024927 | 0.0024927 | 0.0024927 | 0.0 | 0.01 Other | | 0.3609 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139145 ave 139145 max 139145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139145 Ave neighs/atom = 1199.53 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 : 396296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396296 -10.219835 -10.219835 10.285297 -2.6264808 1.6239101 31.85846 -10.219835 0 396300 -10.2199 -10.2199 -16.213809 -26.797426 -29.003288 7.1592886 -10.2199 0 396400 -10.220254 -10.220254 -0.11029646 -0.25171669 -0.24763114 0.16845845 -10.220254 0 396500 -10.220256 -10.220256 0.11795874 0.034070064 0.27915741 0.040648753 -10.220256 0 396600 -10.220258 -10.220258 0.059844173 -0.20542454 0.08485763 0.30009943 -10.220258 0 396700 -10.22026 -10.22026 0.013182725 0.04071202 -0.01586207 0.014698224 -10.22026 0 396800 -10.22026 -10.22026 -0.0030069262 -0.00079095822 -0.0015967354 -0.0066330848 -10.22026 0 396900 -10.22026 -10.22026 0.0036783431 -0.0023771368 0.0084945957 0.0049175704 -10.22026 0 397000 -10.22026 -10.22026 0.00027066039 0.00089630113 -0.00067491118 0.0005905912 -10.22026 0 397002 -10.22026 -10.22026 -4.3523605e-07 -2.9119111e-06 2.9053943e-06 -1.2991913e-06 -10.22026 0 Loop time of 15.8365 on 1 procs for 706 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2198353982 -10.2202599989 -10.2202599989 Force two-norm initial, final = 0.0856833 2.72299e-07 Force max component initial, final = 0.0834736 6.03457e-08 Final line search alpha, max atom move = 0.5 3.01728e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 97.34 Neigh | 0.045217 | 0.045217 | 0.045217 | 0.0 | 0.29 Comm | 0.099264 | 0.099264 | 0.099264 | 0.0 | 0.63 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.2747 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139090 ave 139090 max 139090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139090 Ave neighs/atom = 1199.05 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 : 397002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397002 -10.216006 -10.216006 8.5410438 -2.4230415 1.3626457 26.683527 -10.216006 0 397100 -10.216305 -10.216305 -0.065718692 -0.066758372 -0.082465449 -0.047932257 -10.216305 0 397200 -10.216306 -10.216306 0.033252506 0.022442258 0.038414386 0.038900875 -10.216306 0 397300 -10.216306 -10.216306 -0.00098032864 0.011033974 0.0074104917 -0.021385452 -10.216306 0 397400 -10.216306 -10.216306 -0.00047722304 -0.00052153513 -0.00090867344 -1.4605624e-06 -10.216306 0 397500 -10.216306 -10.216306 -0.00018645333 -0.00034105404 -0.00016618862 -5.2117334e-05 -10.216306 0 397600 -10.216306 -10.216306 -0.00015194318 -0.00031642798 -8.0350996e-06 -0.00013136645 -10.216306 0 397700 -10.216306 -10.216306 -3.4988641e-06 -4.9609409e-06 5.3508756e-07 -6.0707389e-06 -10.216306 0 397800 -10.216306 -10.216306 8.3730089e-08 9.3807008e-08 8.938356e-08 6.7999698e-08 -10.216306 0 397877 -10.216306 -10.216306 -1.0209697e-08 1.8149632e-08 3.4207822e-08 -8.2986544e-08 -10.216306 0 Loop time of 19.818 on 1 procs for 875 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 = -10.2160059868 -10.2163062205 -10.2163062205 Force two-norm initial, final = 0.0718149 3.15766e-10 Force max component initial, final = 0.0699428 2.17522e-10 Final line search alpha, max atom move = 1 2.17522e-10 Iterations, force evaluations = 875 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 97.05 Neigh | 0.029799 | 0.029799 | 0.029799 | 0.0 | 0.15 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.74 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.01 Other | | 0.4064 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139119 ave 139119 max 139119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139119 Ave neighs/atom = 1199.3 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 : 397877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397877 -10.21297 -10.21297 6.7597401 -2.059762 1.0753707 21.263612 -10.21297 0 397900 -10.213142 -10.213142 1.1361739 4.4668225 -1.349165 0.29086419 -10.213142 0 398000 -10.213161 -10.213161 -0.41728673 -0.2313797 -0.38110361 -0.63937688 -10.213161 0 398100 -10.213162 -10.213162 -0.27596291 -0.32915299 -0.26632487 -0.23241089 -10.213162 0 398200 -10.213162 -10.213162 -0.060519151 -0.012899802 0.0014406135 -0.17009826 -10.213162 0 398300 -10.213163 -10.213163 0.0066829452 -0.00047546453 0.012698945 0.0078253554 -10.213163 0 398400 -10.213163 -10.213163 0.00065877803 0.0021691497 0.0015465899 -0.0017394055 -10.213163 0 398500 -10.213163 -10.213163 -5.4734278e-05 2.2089627e-05 -0.00012710611 -5.918635e-05 -10.213163 0 398588 -10.213163 -10.213163 2.7800159e-08 2.55233e-06 1.8910189e-06 -4.3599485e-06 -10.213163 0 Loop time of 16.4155 on 1 procs for 711 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2129698676 -10.213163071 -10.213163071 Force two-norm initial, final = 0.0572609 5.50592e-08 Force max component initial, final = 0.0557554 1.50457e-08 Final line search alpha, max atom move = 0.5 7.52286e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 97.59 Neigh | 0.017217 | 0.017217 | 0.017217 | 0.0 | 0.10 Comm | 0.099029 | 0.099029 | 0.099029 | 0.0 | 0.60 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 0.2774 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139058 ave 139058 max 139058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139058 Ave neighs/atom = 1198.78 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398588 -10.21071 -10.21071 5.0178345 -1.6153188 0.81656731 15.852255 -10.21071 0 398600 -10.210797 -10.210797 0.42756452 0.46445298 0.065109525 0.75313106 -10.210797 0 398700 -10.210819 -10.210819 0.12134511 0.3909282 -0.38097819 0.35408531 -10.210819 0 398800 -10.210819 -10.210819 0.0077091503 0.12937502 0.026677844 -0.13292542 -10.210819 0 398900 -10.210819 -10.210819 -0.0018759928 -0.0034255933 0.00010397221 -0.0023063573 -10.210819 0 398944 -10.210819 -10.210819 0.00011077224 0.00011567853 0.00010623128 0.00011040692 -10.210819 0 Loop time of 8.02208 on 1 procs for 356 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2107097677 -10.2108189206 -10.2108189206 Force two-norm initial, final = 0.042714 7.40566e-07 Force max component initial, final = 0.041578 3.03479e-07 Final line search alpha, max atom move = 0.5 1.51739e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7883 | 7.7883 | 7.7883 | 0.0 | 97.09 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 0.35 Comm | 0.091087 | 0.091087 | 0.091087 | 0.0 | 1.14 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.01 Other | | 0.1132 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139053 ave 139053 max 139053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139053 Ave neighs/atom = 1198.73 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 : 398944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398944 -10.209207 -10.209207 3.340752 -1.0865645 0.56269991 10.546121 -10.209207 0 399000 -10.209254 -10.209254 0.12113671 0.068745473 0.18598634 0.10867832 -10.209254 0 399100 -10.209256 -10.209256 -0.11579887 -0.018772987 -0.098810608 -0.22981301 -10.209256 0 399200 -10.209256 -10.209256 -0.020684642 0.0082533218 -0.025259205 -0.045048043 -10.209256 0 399300 -10.209256 -10.209256 0.00034434714 -0.0047880277 0.0035835772 0.0022374919 -10.209256 0 399400 -10.209256 -10.209256 0.00052549089 0.00065429741 0.00070950887 0.00021266639 -10.209256 0 399452 -10.209256 -10.209256 0.00018690909 0.00029244291 0.00018961922 7.8665128e-05 -10.209256 0 Loop time of 10.3125 on 1 procs for 508 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 = -10.2092065851 -10.2092559866 -10.2092559866 Force two-norm initial, final = 0.0284268 9.84203e-07 Force max component initial, final = 0.0276668 7.67319e-07 Final line search alpha, max atom move = 1 7.67319e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 97.45 Neigh | 0.012997 | 0.012997 | 0.012997 | 0.0 | 0.13 Comm | 0.0749 | 0.0749 | 0.0749 | 0.0 | 0.73 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.01 Other | | 0.173 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 1198.48 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 : 399452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399452 -10.208444 -10.208444 1.689541 -0.5487191 0.28220977 5.3351322 -10.208444 0 399500 -10.208457 -10.208457 0.20936519 0.17493395 0.26469867 0.18846293 -10.208457 0 399600 -10.208458 -10.208458 -0.013520546 0.019509394 -0.055711763 -0.004359269 -10.208458 0 399700 -10.208458 -10.208458 -0.0041694092 0.025298515 -0.024630521 -0.013176221 -10.208458 0 399800 -10.208458 -10.208458 -0.0028040938 -0.0025980618 -0.015453724 0.0096395047 -10.208458 0 399900 -10.208458 -10.208458 0.0064410934 0.002407332 0.0055549445 0.011361004 -10.208458 0 400000 -10.208458 -10.208458 -0.0070532795 -0.0074802601 -0.0067996309 -0.0068799475 -10.208458 0 400100 -10.208458 -10.208458 0.002408744 0.0040962788 0.0026250232 0.00050492994 -10.208458 0 400200 -10.208458 -10.208458 0.00085498472 -0.0025283042 0.0035038306 0.0015894278 -10.208458 0 400300 -10.208458 -10.208458 0.00050080904 0.0020763206 -0.0011657534 0.00059185986 -10.208458 0 400400 -10.208458 -10.208458 -0.00019880226 -0.00032506024 -7.7743598e-05 -0.00019360295 -10.208458 0 400500 -10.208458 -10.208458 3.0904059e-06 2.2973153e-05 -1.3471299e-05 -2.3063676e-07 -10.208458 0 400507 -10.208458 -10.208458 -3.4550928e-06 -5.4377905e-06 -1.871963e-06 -3.055525e-06 -10.208458 0 Loop time of 21.2334 on 1 procs for 1055 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2084443261 -10.2084578737 -10.2084578737 Force two-norm initial, final = 0.0143964 3.80904e-08 Force max component initial, final = 0.0139983 1.42688e-08 Final line search alpha, max atom move = 0.5 7.13439e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.479 | 20.479 | 20.479 | 0.0 | 96.45 Neigh | 0.010444 | 0.010444 | 0.010444 | 0.0 | 0.05 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.75 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.00 Modify | 0.26545 | 0.26545 | 0.26545 | 0.0 | 1.25 Other | | 0.3191 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 1198.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400507 -10.208415 -10.208415 0.090112977 -0.011932739 0.011680103 0.27059157 -10.208415 0 400600 -10.208416 -10.208416 0.0068461687 0.027763035 0.012734576 -0.019959105 -10.208416 0 400700 -10.208416 -10.208416 0.0016960583 0.0035557617 0.0016411324 -0.00010871929 -10.208416 0 400800 -10.208416 -10.208416 1.4558906e-05 1.8191672e-05 -3.0849171e-06 2.8569962e-05 -10.208416 0 400862 -10.208416 -10.208416 -1.6373042e-08 -2.4807594e-07 3.2452065e-07 -1.2556384e-07 -10.208416 0 Loop time of 6.70734 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2084147056 -10.208415641 -10.208415641 Force two-norm initial, final = 0.00104349 2.232e-08 Force max component initial, final = 0.000710029 6.38731e-09 Final line search alpha, max atom move = 0.5 3.19366e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.567 | 6.567 | 6.567 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 0.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1004 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 1197.99 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400862 -10.209118 -10.209118 -1.478756 0.49420606 -0.25458474 -4.6758893 -10.209118 0 400900 -10.209129 -10.209129 0.039765214 0.052017101 0.0088310051 0.058447536 -10.209129 0 401000 -10.209129 -10.209129 0.0083249053 0.014811304 0.014517732 -0.0043543196 -10.209129 0 401100 -10.209129 -10.209129 -0.010697059 -0.0077845449 -0.015870439 -0.0084361948 -10.209129 0 401200 -10.209129 -10.209129 0.00036402744 0.00027959257 0.00048206338 0.00033042638 -10.209129 0 401300 -10.209129 -10.209129 6.4487405e-06 5.5015667e-05 3.7677378e-05 -7.3346823e-05 -10.209129 0 401400 -10.209129 -10.209129 1.7228715e-05 2.033095e-05 2.3040639e-05 8.3145549e-06 -10.209129 0 401500 -10.209129 -10.209129 2.0847097e-06 1.9142744e-06 2.005508e-06 2.3343467e-06 -10.209129 0 401524 -10.209129 -10.209129 -3.0889367e-06 -1.7534761e-06 -1.4624522e-06 -6.0508817e-06 -10.209129 0 Loop time of 12.5004 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.209118316 -10.2091291296 -10.2091291296 Force two-norm initial, final = 0.0126202 1.69947e-08 Force max component initial, final = 0.0122695 1.58775e-08 Final line search alpha, max atom move = 1 1.58775e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 97.87 Neigh | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 0.03 Comm | 0.073475 | 0.073475 | 0.073475 | 0.0 | 0.59 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.01 Other | | 0.1875 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138977 ave 138977 max 138977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138977 Ave neighs/atom = 1198.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401524 -10.210564 -10.210564 -2.9770106 0.99325268 -0.48815366 -9.4361308 -10.210564 0 401600 -10.210606 -10.210606 -0.16734405 -0.23269404 -0.1803326 -0.089005528 -10.210606 0 401700 -10.210606 -10.210606 -0.0019587905 0.022251194 -0.086804144 0.058676578 -10.210606 0 401800 -10.210606 -10.210606 -0.007428091 -0.020036663 -0.01109637 0.0088487606 -10.210606 0 401900 -10.210606 -10.210606 0.021939887 0.013454855 0.02884249 0.023522317 -10.210606 0 402000 -10.210606 -10.210606 -0.0014946759 -0.0021244972 -0.00055165199 -0.0018078785 -10.210606 0 402100 -10.210606 -10.210606 -5.6630956e-05 -0.00020801597 -0.00020215317 0.00024027627 -10.210606 0 402200 -10.210606 -10.210606 0.00014259713 0.00015167554 -4.8087612e-05 0.00032420347 -10.210606 0 402230 -10.210606 -10.210606 5.965492e-10 1.7173101e-06 -1.5617574e-06 -1.5376297e-07 -10.210606 0 Loop time of 13.5575 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2105638095 -10.2106063449 -10.2106063449 Force two-norm initial, final = 0.0254384 3.77481e-08 Force max component initial, final = 0.0247587 9.93424e-09 Final line search alpha, max atom move = 0.5 4.96712e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.80 Neigh | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.09 Comm | 0.079791 | 0.079791 | 0.079791 | 0.0 | 0.59 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 0.2042 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402230 -10.212766 -10.212766 -4.4478819 1.4480922 -0.72014533 -14.071593 -10.212766 0 402300 -10.212855 -10.212855 0.098182313 -0.76582718 -0.03284669 1.0932208 -10.212855 0 402400 -10.21286 -10.21286 0.30727375 0.17441099 0.37532293 0.37208733 -10.21286 0 402500 -10.212861 -10.212861 -0.083967433 0.072919069 -0.045372123 -0.27944925 -10.212861 0 402600 -10.212862 -10.212862 0.14635258 0.050778133 0.28315243 0.10512717 -10.212862 0 402700 -10.212862 -10.212862 0.0027611209 0.0075252593 -0.00093117556 0.0016892791 -10.212862 0 402800 -10.212862 -10.212862 0.004972422 0.0078156318 0.00068522677 0.0064164075 -10.212862 0 402900 -10.212862 -10.212862 0.00059199994 -0.00061260735 0.0016367401 0.00075186704 -10.212862 0 403000 -10.212862 -10.212862 -5.5400386e-05 -3.8080783e-05 -6.5490181e-05 -6.2630194e-05 -10.212862 0 403100 -10.212862 -10.212862 -7.6451116e-05 -0.00016144131 -0.00011355355 4.5641518e-05 -10.212862 0 403126 -10.212862 -10.212862 6.8815842e-06 2.8463575e-05 -9.6844915e-06 1.8656687e-06 -10.212862 0 Loop time of 17.0866 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 = -10.2127664117 -10.2128621746 -10.2128621746 Force two-norm initial, final = 0.0379197 7.91813e-08 Force max component initial, final = 0.0369163 7.46561e-08 Final line search alpha, max atom move = 1 7.46561e-08 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 97.78 Neigh | 0.018637 | 0.018637 | 0.018637 | 0.0 | 0.11 Comm | 0.10146 | 0.10146 | 0.10146 | 0.0 | 0.59 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0016568 | 0.0016568 | 0.0016568 | 0.0 | 0.01 Other | | 0.257 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139093 ave 139093 max 139093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139093 Ave neighs/atom = 1199.08 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403126 -10.215745 -10.215745 -5.9267082 1.7895684 -0.95319048 -18.616502 -10.215745 0 403200 -10.215911 -10.215911 -0.35832324 -0.8487999 -0.25590112 0.029731276 -10.215911 0 403300 -10.215914 -10.215914 0.15966418 -0.0014315999 0.34511713 0.13530702 -10.215914 0 403400 -10.215915 -10.215915 -0.030563964 0.045839797 0.17168745 -0.30921914 -10.215915 0 403500 -10.215915 -10.215915 0.21847298 0.23992407 -0.081585101 0.49707998 -10.215915 0 403600 -10.215915 -10.215915 0.010736328 0.012877369 0.02483787 -0.0055062553 -10.215915 0 403700 -10.215915 -10.215915 -0.004506232 -0.0036287521 -0.0034173926 -0.0064725512 -10.215915 0 403800 -10.215915 -10.215915 -4.3778507e-05 -0.00040580281 -0.00044805062 0.00072251792 -10.215915 0 403855 -10.215915 -10.215915 -3.0211019e-07 -2.0393868e-06 3.3326605e-06 -2.1996042e-06 -10.215915 0 Loop time of 14.0273 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2157453372 -10.2159152422 -10.2159152422 Force two-norm initial, final = 0.0501272 5.61527e-07 Force max component initial, final = 0.0488296 1.16709e-07 Final line search alpha, max atom move = 0.5 5.83547e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 97.61 Neigh | 0.039837 | 0.039837 | 0.039837 | 0.0 | 0.28 Comm | 0.083499 | 0.083499 | 0.083499 | 0.0 | 0.60 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.01 Other | | 0.2108 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 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 : 403855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403855 -10.219515 -10.219515 -7.3390742 2.0360417 -1.155139 -22.898125 -10.219515 0 403900 -10.219765 -10.219765 -0.26108447 2.0049223 -0.80497081 -1.9832049 -10.219765 0 404000 -10.219778 -10.219778 0.028327384 -0.012204928 0.10031087 -0.0031237938 -10.219778 0 404100 -10.219778 -10.219778 0.0015792111 0.023385627 -0.016927681 -0.0017203133 -10.219778 0 404200 -10.219778 -10.219778 -0.014482478 -0.018435274 -0.026707331 0.0016951702 -10.219778 0 404300 -10.219778 -10.219778 0.0043074227 0.0040846747 -0.00015827727 0.0089958706 -10.219778 0 404400 -10.219778 -10.219778 0.00046697539 0.00057824985 0.0012408977 -0.00041822142 -10.219778 0 404500 -10.219778 -10.219778 5.7451734e-05 5.6074317e-05 -4.1063922e-05 0.00015734481 -10.219778 0 404566 -10.219778 -10.219778 -2.6521016e-07 -2.8680385e-05 3.1988012e-05 -4.1032574e-06 -10.219778 0 Loop time of 13.7562 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2195152902 -10.2197778451 -10.2197778451 Force two-norm initial, final = 0.061615 1.53992e-07 Force max component initial, final = 0.0600434 8.38535e-08 Final line search alpha, max atom move = 0.5 4.19268e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 97.47 Neigh | 0.057249 | 0.057249 | 0.057249 | 0.0 | 0.42 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 0.61 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.2064 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 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 : 404566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404566 -10.224074 -10.224074 -8.6996754 2.1582912 -1.3686647 -26.888653 -10.224074 0 404600 -10.224423 -10.224423 -1.9839212 -3.6099326 -0.35669189 -1.985139 -10.224423 0 404700 -10.224443 -10.224443 -0.049009639 0.14904968 -0.13738108 -0.15869751 -10.224443 0 404800 -10.224444 -10.224444 -0.0032786961 -0.0080134561 -0.0023059549 0.00048332272 -10.224444 0 404900 -10.224444 -10.224444 -0.0014128712 -0.0013817631 -0.0056679954 0.002811145 -10.224444 0 405000 -10.224444 -10.224444 -0.00015540232 -0.00082717031 -0.00060084557 0.00096180891 -10.224444 0 405100 -10.224444 -10.224444 -0.00080388727 -0.0010725809 -0.0011097557 -0.00022932522 -10.224444 0 405102 -10.224444 -10.224444 0.00041291171 0.00045041365 0.00069785896 9.0462529e-05 -10.224444 0 Loop time of 10.3129 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2240742267 -10.2244435365 -10.2244435365 Force two-norm initial, final = 0.0723007 2.19865e-06 Force max component initial, final = 0.0704835 1.82866e-06 Final line search alpha, max atom move = 1 1.82866e-06 Iterations, force evaluations = 536 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.042 | 10.042 | 10.042 | 0.0 | 97.37 Neigh | 0.052717 | 0.052717 | 0.052717 | 0.0 | 0.51 Comm | 0.063154 | 0.063154 | 0.063154 | 0.0 | 0.61 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.01 Other | | 0.1542 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 405102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405102 -10.229381 -10.229381 -9.8826783 2.147349 -1.514827 -30.280557 -10.229381 0 405200 -10.229854 -10.229854 -0.20274989 -0.65478928 0.05199 -0.00545038 -10.229854 0 405300 -10.229856 -10.229856 -0.21046721 -0.62242749 -0.24298802 0.23401386 -10.229856 0 405400 -10.22986 -10.22986 -0.0083539619 0.0055721762 0.030498912 -0.061132974 -10.22986 0 405500 -10.22986 -10.22986 0.0062291018 0.0031403426 0.0095015088 0.006045454 -10.22986 0 405600 -10.22986 -10.22986 -0.0031783895 -0.0025582447 0.005499889 -0.012476813 -10.22986 0 405700 -10.22986 -10.22986 -4.2925342e-06 4.7228351e-06 -2.8936872e-05 1.1336434e-05 -10.22986 0 405800 -10.22986 -10.22986 7.2817096e-05 3.2304024e-05 0.00014131764 4.4829621e-05 -10.22986 0 405900 -10.22986 -10.22986 5.2063336e-07 -2.440402e-06 1.1074913e-06 2.8948107e-06 -10.22986 0 405944 -10.22986 -10.22986 -6.0976924e-06 -5.8751812e-06 -8.1505456e-06 -4.2673504e-06 -10.22986 0 Loop time of 16.2111 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2293807409 -10.2298597135 -10.2298597135 Force two-norm initial, final = 0.0813652 2.86756e-08 Force max component initial, final = 0.0793432 2.13482e-08 Final line search alpha, max atom move = 1 2.13482e-08 Iterations, force evaluations = 842 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.822 | 15.822 | 15.822 | 0.0 | 97.60 Neigh | 0.046857 | 0.046857 | 0.046857 | 0.0 | 0.29 Comm | 0.098172 | 0.098172 | 0.098172 | 0.0 | 0.61 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.2418 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 1197.95 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 : 405944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405944 -10.235314 -10.235314 -10.782282 1.9621802 -1.5763007 -32.732724 -10.235314 0 406000 -10.235864 -10.235864 0.018285379 -0.86553242 0.48188634 0.43850222 -10.235864 0 406100 -10.235878 -10.235878 0.12994966 0.21603518 0.10791332 0.065900486 -10.235878 0 406200 -10.235885 -10.235885 0.0023330444 0.016278273 0.011548265 -0.020827405 -10.235885 0 406300 -10.235886 -10.235886 0.00033156887 0.013807195 -0.024826532 0.012014043 -10.235886 0 406400 -10.235886 -10.235886 0.0030110294 0.005416738 -0.019758709 0.023375059 -10.235886 0 406500 -10.235886 -10.235886 -0.013595649 -0.015636226 -0.0018453259 -0.023305395 -10.235886 0 406600 -10.235886 -10.235886 0.015602937 0.015318664 0.023636968 0.0078531791 -10.235886 0 406688 -10.235886 -10.235886 -0.00013907319 -9.0699712e-05 -0.00014719604 -0.00017932383 -10.235886 0 Loop time of 14.0613 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2353141311 -10.2358856706 -10.2358856706 Force two-norm initial, final = 0.087889 8.89223e-07 Force max component initial, final = 0.0857303 4.69687e-07 Final line search alpha, max atom move = 1 4.69687e-07 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 97.47 Neigh | 0.05728 | 0.05728 | 0.05728 | 0.0 | 0.41 Comm | 0.085782 | 0.085782 | 0.085782 | 0.0 | 0.61 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.01 Other | | 0.2105 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 406688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406688 -10.241615 -10.241615 -11.181965 1.4998305 -1.4803825 -33.565344 -10.241615 0 406700 -10.242107 -10.242107 -1.395123 -0.033710627 -2.410359 -1.7412995 -10.242107 0 406800 -10.242225 -10.242225 0.044736958 0.044857182 0.027303566 0.062050125 -10.242225 0 406900 -10.242228 -10.242228 0.061314256 -0.092035015 0.15802394 0.11795384 -10.242228 0 407000 -10.242228 -10.242228 0.014574545 0.10117513 0.059705942 -0.11715743 -10.242228 0 407100 -10.242228 -10.242228 0.028038 0.046792372 -0.033532202 0.070853831 -10.242228 0 407200 -10.242228 -10.242228 0.008435541 0.0035615858 0.026580112 -0.0048350744 -10.242228 0 407300 -10.242228 -10.242228 -0.0066358352 -0.0092310371 -0.011360476 0.00068400778 -10.242228 0 407400 -10.242228 -10.242228 -0.00015081612 6.3393685e-05 -0.00036509777 -0.00015074427 -10.242228 0 407500 -10.242228 -10.242228 0.00010295212 0.00022013063 -0.00054554477 0.00063427052 -10.242228 0 407558 -10.242228 -10.242228 0.00047289774 0.00060665294 -0.00020075631 0.0010127966 -10.242228 0 Loop time of 16.6915 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2416154838 -10.2422284049 -10.2422284049 Force two-norm initial, final = 0.0900498 3.17972e-06 Force max component initial, final = 0.0878692 2.65152e-06 Final line search alpha, max atom move = 1 2.65152e-06 Iterations, force evaluations = 870 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.291 | 16.291 | 16.291 | 0.0 | 97.60 Neigh | 0.047598 | 0.047598 | 0.047598 | 0.0 | 0.29 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 0.60 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 0.2506 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139131 ave 139131 max 139131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139131 Ave neighs/atom = 1199.41 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 : 407558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407558 -10.247809 -10.247809 -10.802343 0.76320741 -1.1728263 -31.99741 -10.247809 0 407600 -10.248346 -10.248346 -0.53596035 -3.1180327 2.0776561 -0.56750447 -10.248346 0 407700 -10.248367 -10.248367 -0.11695169 -0.10068368 0.43158977 -0.68176116 -10.248367 0 407800 -10.248369 -10.248369 -0.0052399762 -0.10960992 -0.22759151 0.3214815 -10.248369 0 407900 -10.24837 -10.24837 0.13061396 0.34239126 0.23755392 -0.18810328 -10.24837 0 408000 -10.248372 -10.248372 -0.046648544 0.014575722 -0.062338766 -0.092182589 -10.248372 0 408100 -10.248372 -10.248372 0.00052106495 -0.0071352125 0.0050792905 0.0036191168 -10.248372 0 408200 -10.248372 -10.248372 0.0017385826 0.00063706834 0.0058224902 -0.0012438108 -10.248372 0 408300 -10.248372 -10.248372 0.0013872485 0.0017863757 0.0023912385 -1.5868697e-05 -10.248372 0 408325 -10.248372 -10.248372 -0.0004862442 8.7782136e-06 -0.00057190767 -0.00089560315 -10.248372 0 Loop time of 14.7851 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 = -10.2478094566 -10.2483720839 -10.2483720839 Force two-norm initial, final = 0.0857639 3.29417e-06 Force max component initial, final = 0.0837246 2.34361e-06 Final line search alpha, max atom move = 1 2.34361e-06 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 97.54 Neigh | 0.052521 | 0.052521 | 0.052521 | 0.0 | 0.36 Comm | 0.088698 | 0.088698 | 0.088698 | 0.0 | 0.60 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.01 Other | | 0.2202 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139292 ave 139292 max 139292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139292 Ave neighs/atom = 1200.79 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 : 408325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408325 -10.253153 -10.253153 -9.1402075 -0.19118733 -0.4985401 -26.730895 -10.253153 0 408400 -10.253539 -10.253539 -1.5242418 -1.0090356 0.067550097 -3.63124 -10.253539 0 408500 -10.25355 -10.25355 -0.013739698 0.022298349 -0.032329157 -0.031188286 -10.25355 0 408600 -10.25355 -10.25355 -0.0011039208 -0.00015942329 -0.0020412173 -0.0011111219 -10.25355 0 408622 -10.25355 -10.25355 -0.00055050479 -0.00091009592 8.8174749e-05 -0.0008295932 -10.25355 0 Loop time of 5.73767 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2531534034 -10.2535496933 -10.2535496933 Force two-norm initial, final = 0.0716221 3.89956e-06 Force max component initial, final = 0.069913 2.37918e-06 Final line search alpha, max atom move = 1 2.37918e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5579 | 5.5579 | 5.5579 | 0.0 | 96.87 Neigh | 0.055021 | 0.055021 | 0.055021 | 0.0 | 0.96 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.01 Other | | 0.08636 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 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 : 408622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408622 -10.256705 -10.256705 -6.0222366 -1.3199392 0.55880259 -17.305573 -10.256705 0 408700 -10.256868 -10.256868 -0.36979297 -0.18043702 -0.67570079 -0.25324111 -10.256868 0 408800 -10.256872 -10.256872 0.13337026 0.19138949 0.11595295 0.09276835 -10.256872 0 408900 -10.256873 -10.256873 0.046272017 0.038866031 0.069062045 0.030887976 -10.256873 0 409000 -10.256873 -10.256873 -0.05876447 -0.069912103 -0.042265818 -0.06411549 -10.256873 0 409100 -10.256873 -10.256873 0.0023924009 -0.010318874 0.0015869849 0.015909091 -10.256873 0 409200 -10.256873 -10.256873 0.00071623196 -0.00064150332 0.0039190225 -0.0011288233 -10.256873 0 409300 -10.256873 -10.256873 -0.0026815692 -0.0039823837 -0.001634653 -0.0024276708 -10.256873 0 409328 -10.256873 -10.256873 -1.6492988e-06 -1.7365243e-06 -1.0538811e-06 -2.1574909e-06 -10.256873 0 Loop time of 13.4213 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2567047829 -10.2568727229 -10.2568727229 Force two-norm initial, final = 0.0465464 3.5346e-07 Force max component initial, final = 0.0452454 6.9532e-08 Final line search alpha, max atom move = 0.5 3.4766e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 97.60 Neigh | 0.036029 | 0.036029 | 0.036029 | 0.0 | 0.27 Comm | 0.081609 | 0.081609 | 0.081609 | 0.0 | 0.61 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.01 Other | | 0.2027 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 409328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409328 -10.257668 -10.257668 -1.5484012 -2.4037057 1.9432862 -4.184784 -10.257668 0 409400 -10.257685 -10.257685 0.01383949 0.25830937 -0.080059593 -0.1367313 -10.257685 0 409500 -10.257685 -10.257685 0.059410719 0.19086769 -0.1421448 0.12950927 -10.257685 0 409600 -10.257686 -10.257686 0.0062728534 0.10322227 -0.10194694 0.017543228 -10.257686 0 409700 -10.257686 -10.257686 0.013305175 0.020061318 0.044077454 -0.024223248 -10.257686 0 409800 -10.257686 -10.257686 -0.0034062346 -0.0028983747 -0.0059912504 -0.0013290787 -10.257686 0 409900 -10.257686 -10.257686 -0.0032372436 -0.0030596005 -0.0079001779 0.0012480475 -10.257686 0 410000 -10.257686 -10.257686 -2.5298932e-05 -4.2304002e-05 -4.5700144e-05 1.2107351e-05 -10.257686 0 410033 -10.257686 -10.257686 -7.1513886e-07 3.9232764e-06 -1.1980532e-05 5.911839e-06 -10.257686 0 Loop time of 13.6192 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576676806 -10.2576857517 -10.2576857517 Force two-norm initial, final = 0.0140224 4.55841e-08 Force max component initial, final = 0.0109386 3.13128e-08 Final line search alpha, max atom move = 0.5 1.56564e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 97.80 Neigh | 0.012405 | 0.012405 | 0.012405 | 0.0 | 0.09 Comm | 0.081262 | 0.081262 | 0.081262 | 0.0 | 0.60 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.01 Other | | 0.204 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139409 ave 139409 max 139409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139409 Ave neighs/atom = 1201.8 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 : 410033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410033 -10.255885 -10.255885 3.2760689 -3.3774484 3.3042259 9.9014293 -10.255885 0 410100 -10.255939 -10.255939 -0.27521212 -0.52166712 -0.14943022 -0.15453901 -10.255939 0 410200 -10.255941 -10.255941 -0.19246739 -0.23640218 -0.074441569 -0.26655842 -10.255941 0 410300 -10.255942 -10.255942 -0.031928723 0.12955639 -0.16979643 -0.055546132 -10.255942 0 410400 -10.255942 -10.255942 0.00080397717 0.0093685063 -0.0040273101 -0.0029292647 -10.255942 0 410500 -10.255942 -10.255942 -0.0088505799 -0.052487185 -0.0026046827 0.028540128 -10.255942 0 410600 -10.255942 -10.255942 0.0005418688 -0.0013642333 0.0010092548 0.0019805849 -10.255942 0 410700 -10.255942 -10.255942 0.0010074023 0.00098932411 0.00075741114 0.0012754716 -10.255942 0 410727 -10.255942 -10.255942 -0.0001478645 -0.00022424483 0.00014231875 -0.00036166741 -10.255942 0 Loop time of 13.1401 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2558851116 -10.2559419938 -10.2559419938 Force two-norm initial, final = 0.029354 1.3861e-06 Force max component initial, final = 0.02588 9.45277e-07 Final line search alpha, max atom move = 1 9.45277e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 97.83 Neigh | 0.0085821 | 0.0085821 | 0.0085821 | 0.0 | 0.07 Comm | 0.078447 | 0.078447 | 0.078447 | 0.0 | 0.60 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.01 Other | | 0.1967 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410727 -10.252 -10.252 7.3372055 -3.9832096 4.2939825 21.700844 -10.252 0 410800 -10.252221 -10.252221 -0.10752148 -0.34617773 -0.14384798 0.16746127 -10.252221 0 410900 -10.252227 -10.252227 -0.074376734 -0.0027834942 -0.18370887 -0.036637836 -10.252227 0 411000 -10.252227 -10.252227 -0.0064810218 0.017145051 -0.017384253 -0.019203863 -10.252227 0 411100 -10.252227 -10.252227 -0.0088981546 -0.030087838 0.011379714 -0.0079863395 -10.252227 0 411200 -10.252227 -10.252227 0.0065902176 0.011677793 0.0047419533 0.003350906 -10.252227 0 411300 -10.252227 -10.252227 0.0044865101 0.0046300108 0.0080555168 0.00077400281 -10.252227 0 411400 -10.252227 -10.252227 -0.00032243187 0.0036972582 0.00060776336 -0.0052723172 -10.252227 0 411500 -10.252227 -10.252227 0.00018886789 0.00019278303 0.00027680966 9.7010971e-05 -10.252227 0 411600 -10.252227 -10.252227 -1.5243766e-05 -1.6745525e-05 -7.6879993e-06 -2.1297774e-05 -10.252227 0 411700 -10.252227 -10.252227 3.0088188e-07 -5.3000203e-07 1.4097806e-07 1.2916696e-06 -10.252227 0 411785 -10.252227 -10.252227 1.9973237e-10 2.2837964e-10 9.6916008e-11 2.7390145e-10 -10.252227 0 Loop time of 20.0438 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.251999784 -10.2522272307 -10.2522272307 Force two-norm initial, final = 0.0601436 2.92179e-12 Force max component initial, final = 0.0567273 7.15949e-13 Final line search alpha, max atom move = 0.5 3.57974e-13 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 97.77 Neigh | 0.02486 | 0.02486 | 0.02486 | 0.0 | 0.12 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.60 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.01 Other | | 0.2993 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139217 ave 139217 max 139217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139217 Ave neighs/atom = 1200.15 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 : 411785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411785 -10.247021 -10.247021 9.8015803 -4.2807833 4.7048304 28.980694 -10.247021 0 411800 -10.247332 -10.247332 -4.8036882 -7.0627049 -5.6416356 -1.7067241 -10.247332 0 411900 -10.247402 -10.247402 0.087367753 0.30700094 0.019465062 -0.064362742 -10.247402 0 412000 -10.247402 -10.247402 0.032105358 -0.062497906 -0.062861329 0.22167531 -10.247402 0 412100 -10.247403 -10.247403 0.00099951262 0.10686309 -0.1183948 0.014530249 -10.247403 0 412200 -10.247404 -10.247404 -0.030477884 -0.15134555 -0.10668371 0.16659561 -10.247404 0 412300 -10.247404 -10.247404 0.059395706 0.042578408 0.046983052 0.088625658 -10.247404 0 412400 -10.247404 -10.247404 -0.047740383 -0.051212723 -0.021742704 -0.070265722 -10.247404 0 412500 -10.247404 -10.247404 0.0059685577 0.01282887 0.0084761377 -0.0033993344 -10.247404 0 412600 -10.247404 -10.247404 0.00080961302 0.00098351458 0.0009776957 0.00046762879 -10.247404 0 412634 -10.247404 -10.247404 7.1321075e-05 0.00049994812 0.00017889195 -0.00046487685 -10.247404 0 Loop time of 16.387 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2470207565 -10.2474044536 -10.2474044536 Force two-norm initial, final = 0.079396 1.97409e-06 Force max component initial, final = 0.0757763 1.30787e-06 Final line search alpha, max atom move = 1 1.30787e-06 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.01 | 16.01 | 16.01 | 0.0 | 97.70 Neigh | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.19 Comm | 0.097389 | 0.097389 | 0.097389 | 0.0 | 0.59 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.2454 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 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 : 412634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412634 -10.243753 -10.243753 7.0636936 1.5676957 -0.87313372 20.496519 -10.243753 0 412700 -10.243944 -10.243944 -0.32640656 -0.73884021 0.27697352 -0.51735299 -10.243944 0 412800 -10.243946 -10.243946 0.010497171 0.028737433 0.015176103 -0.012422021 -10.243946 0 412900 -10.243946 -10.243946 -0.0094881299 -0.022932335 -0.0050734926 -0.00045856216 -10.243946 0 413000 -10.243946 -10.243946 -0.0063075718 -0.0093083057 -0.014688134 0.0050737245 -10.243946 0 413032 -10.243946 -10.243946 -0.00036498325 -0.0016805429 -9.6867415e-05 0.0006824606 -10.243946 0 Loop time of 7.62104 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2437530212 -10.2439457907 -10.2439457907 Force two-norm initial, final = 0.0550941 5.71254e-06 Force max component initial, final = 0.0536105 4.39672e-06 Final line search alpha, max atom move = 1 4.39672e-06 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4455 | 7.4455 | 7.4455 | 0.0 | 97.70 Neigh | 0.015865 | 0.015865 | 0.015865 | 0.0 | 0.21 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 0.60 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Other | | 0.1133 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139033 ave 139033 max 139033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139033 Ave neighs/atom = 1198.56 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 : 413032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413032 -10.238076 -10.238076 11.216508 -3.7876456 3.8727166 33.564452 -10.238076 0 413100 -10.238562 -10.238562 -0.42134553 -0.43690462 0.090918251 -0.91805021 -10.238562 0 413200 -10.238568 -10.238568 0.018080267 0.023439095 0.0087004754 0.02210123 -10.238568 0 413300 -10.238568 -10.238568 -0.0102513 -0.01258338 -0.013363969 -0.004806552 -10.238568 0 413400 -10.238568 -10.238568 0.0029755705 0.0023575477 0.0021076675 0.0044614962 -10.238568 0 413500 -10.238568 -10.238568 0.0048444169 -0.0020644295 0.00011001478 0.016487665 -10.238568 0 413600 -10.238568 -10.238568 -0.00069459574 -0.0020204891 -0.0020041394 0.0019408413 -10.238568 0 413700 -10.238568 -10.238568 -0.0021991149 -0.0030996615 -0.003583799 8.6115826e-05 -10.238568 0 413745 -10.238568 -10.238568 -9.8152333e-06 -5.4719666e-06 -2.4025813e-05 5.2079265e-08 -10.238568 0 Loop time of 13.5245 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2380758492 -10.2385683177 -10.2385683177 Force two-norm initial, final = 0.0910036 7.86303e-07 Force max component initial, final = 0.0878131 1.77636e-07 Final line search alpha, max atom move = 0.5 8.8818e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.191 | 13.191 | 13.191 | 0.0 | 97.53 Neigh | 0.043659 | 0.043659 | 0.043659 | 0.0 | 0.32 Comm | 0.083302 | 0.083302 | 0.083302 | 0.0 | 0.62 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.2048 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139185 ave 139185 max 139185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139185 Ave neighs/atom = 1199.87 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 : 413745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413745 -10.233105 -10.233105 10.592566 -3.6110163 3.5206848 31.868031 -10.233105 0 413800 -10.23353 -10.23353 -0.67065227 -0.63673359 -1.2317536 -0.14346964 -10.23353 0 413900 -10.233543 -10.233543 0.60989647 0.4608306 0.74424794 0.62461089 -10.233543 0 414000 -10.233543 -10.233543 0.11104948 0.18799463 0.24874673 -0.10359292 -10.233543 0 414100 -10.233543 -10.233543 0.0013495722 0.0063873773 0.0093253912 -0.011664052 -10.233543 0 414200 -10.233543 -10.233543 0.00039759415 0.013889666 0.0084697482 -0.021166632 -10.233543 0 414300 -10.233543 -10.233543 0.0044823902 0.0017903798 -0.0032744119 0.014931203 -10.233543 0 414400 -10.233543 -10.233543 -0.0013290045 -0.011390367 0.0010623339 0.0063410196 -10.233543 0 414500 -10.233543 -10.233543 0.00098908599 -0.00064231953 0.0042549923 -0.0006454148 -10.233543 0 414600 -10.233543 -10.233543 0.00050400779 0.0003627409 0.0004091572 0.00074012527 -10.233543 0 414700 -10.233543 -10.233543 0.00027027688 -0.00010715786 -7.5354494e-05 0.00099334298 -10.233543 0 414719 -10.233543 -10.233543 -0.00028290033 2.2319649e-05 -0.00059657874 -0.00027444191 -10.233543 0 Loop time of 18.4759 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2331050204 -10.2335434896 -10.2335434896 Force two-norm initial, final = 0.086352 1.74816e-06 Force max component initial, final = 0.0834082 1.56195e-06 Final line search alpha, max atom move = 1 1.56195e-06 Iterations, force evaluations = 974 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 97.62 Neigh | 0.046868 | 0.046868 | 0.046868 | 0.0 | 0.25 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.61 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 0.2777 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139134 ave 139134 max 139134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139134 Ave neighs/atom = 1199.43 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414719 -10.228788 -10.228788 9.294491 -3.312698 2.9838639 28.212307 -10.228788 0 414800 -10.229132 -10.229132 -0.093080151 0.10520107 -0.30914573 -0.075295791 -10.229132 0 414900 -10.229132 -10.229132 -0.0029328159 -0.0082504498 -0.017953008 0.01740501 -10.229132 0 415000 -10.229132 -10.229132 -0.0012538565 -0.0032590381 0.0072210126 -0.0077235441 -10.229132 0 415086 -10.229132 -10.229132 -0.0002659341 0.0033342891 -0.0045068815 0.00037479012 -10.229132 0 Loop time of 6.92313 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2287884838 -10.2291323505 -10.2291323505 Force two-norm initial, final = 0.076444 1.48256e-05 Force max component initial, final = 0.0738689 1.18041e-05 Final line search alpha, max atom move = 1 1.18041e-05 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7466 | 6.7466 | 6.7466 | 0.0 | 97.45 Neigh | 0.029534 | 0.029534 | 0.029534 | 0.0 | 0.43 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.62 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.103 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139115 ave 139115 max 139115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139115 Ave neighs/atom = 1199.27 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 : 415086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415086 -10.225222 -10.225222 7.7204087 -2.8194571 2.411328 23.569355 -10.225222 0 415100 -10.225417 -10.225417 0.91111199 -2.6254352 3.0311854 2.3275858 -10.225417 0 415200 -10.225461 -10.225461 -0.093575595 0.069080688 -0.33648316 -0.013324308 -10.225461 0 415300 -10.225462 -10.225462 -0.029631324 0.19710414 -0.040065018 -0.2459331 -10.225462 0 415400 -10.225463 -10.225463 0.12921713 0.19306754 0.12737543 0.067208423 -10.225463 0 415500 -10.225464 -10.225464 -0.00052915419 0.0033059456 -0.013655876 0.0087624675 -10.225464 0 415600 -10.225464 -10.225464 -0.0019834929 -0.0041844644 -0.0012847871 -0.00048122711 -10.225464 0 415700 -10.225464 -10.225464 -8.3191811e-06 4.4491825e-06 -1.3832314e-05 -1.5574411e-05 -10.225464 0 415715 -10.225464 -10.225464 -1.6688049e-06 -3.3944397e-05 1.2204671e-05 1.6733311e-05 -10.225464 0 Loop time of 12.0882 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.225222399 -10.2254640575 -10.2254640575 Force two-norm initial, final = 0.0638589 1.18044e-07 Force max component initial, final = 0.0617339 8.89399e-08 Final line search alpha, max atom move = 1 8.89399e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 97.61 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 0.26 Comm | 0.073638 | 0.073638 | 0.073638 | 0.0 | 0.61 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.1819 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 1199.13 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 : 415715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415715 -10.222442 -10.222442 6.0442195 -2.242659 1.8511371 18.52418 -10.222442 0 415800 -10.222591 -10.222591 0.0066751357 0.072840311 -0.053417263 0.00060235911 -10.222591 0 415900 -10.222592 -10.222592 -0.010870587 0.01549574 -0.089746658 0.041639157 -10.222592 0 416000 -10.222592 -10.222592 0.0043209116 -0.0025075176 0.0010366394 0.014433613 -10.222592 0 416100 -10.222592 -10.222592 -0.00081912145 0.0018446616 -0.0054511983 0.0011491723 -10.222592 0 416200 -10.222592 -10.222592 -0.00024820284 -0.00047607838 -0.00023737458 -3.1155558e-05 -10.222592 0 416300 -10.222592 -10.222592 -1.3605474e-06 -8.4303683e-07 -1.5475535e-06 -1.6910517e-06 -10.222592 0 416400 -10.222592 -10.222592 -1.2903848e-09 3.3874288e-09 3.6341745e-10 -7.6220006e-09 -10.222592 0 416427 -10.222592 -10.222592 -8.7091659e-11 -1.1866837e-09 -5.4282603e-10 1.4682348e-09 -10.222592 0 Loop time of 13.7389 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2224420058 -10.222592402 -10.222592402 Force two-norm initial, final = 0.050183 7.26508e-12 Force max component initial, final = 0.048534 3.84679e-12 Final line search alpha, max atom move = 1 3.84679e-12 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.416 | 13.416 | 13.416 | 0.0 | 97.65 Neigh | 0.032704 | 0.032704 | 0.032704 | 0.0 | 0.24 Comm | 0.083551 | 0.083551 | 0.083551 | 0.0 | 0.61 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.01 Other | | 0.205 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139031 ave 139031 max 139031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139031 Ave neighs/atom = 1198.54 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416427 -10.220454 -10.220454 4.2987172 -1.6418833 1.2985793 13.239456 -10.220454 0 416500 -10.220531 -10.220531 0.11129307 0.19725962 -0.010567072 0.14718667 -10.220531 0 416600 -10.220532 -10.220532 0.046811149 0.1000956 -0.0050397048 0.04537755 -10.220532 0 416700 -10.220532 -10.220532 0.00087282467 0.010084463 -0.010030627 0.0025646385 -10.220532 0 416731 -10.220532 -10.220532 0.00046467104 0.00085182752 0.00061795856 -7.577295e-05 -10.220532 0 Loop time of 5.77216 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2204540189 -10.220532392 -10.220532392 Force two-norm initial, final = 0.0358785 3.55728e-06 Force max component initial, final = 0.0346963 2.2328e-06 Final line search alpha, max atom move = 1 2.2328e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6354 | 5.6354 | 5.6354 | 0.0 | 97.63 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 0.26 Comm | 0.034771 | 0.034771 | 0.034771 | 0.0 | 0.60 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Other | | 0.08658 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139107 ave 139107 max 139107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139107 Ave neighs/atom = 1199.2 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 : 416731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416731 -10.219253 -10.219253 2.5843007 -0.99382419 0.78034431 7.966382 -10.219253 0 416800 -10.219283 -10.219283 -0.10738417 -0.19739059 0.036114319 -0.16087624 -10.219283 0 416900 -10.219283 -10.219283 -0.064018778 -0.047742617 -0.11373915 -0.030574564 -10.219283 0 417000 -10.219283 -10.219283 -0.024155315 -0.019044602 -0.023377413 -0.030043929 -10.219283 0 417100 -10.219283 -10.219283 0.0010272931 0.0021708159 -0.00027299129 0.0011840546 -10.219283 0 417200 -10.219283 -10.219283 0.00090324055 0.00026953406 0.0005332098 0.0019069778 -10.219283 0 417300 -10.219283 -10.219283 0.00042689285 -0.00016374383 0.00030205195 0.0011423704 -10.219283 0 417400 -10.219283 -10.219283 0.0001948846 -6.7135861e-05 0.00026803538 0.00038375427 -10.219283 0 417452 -10.219283 -10.219283 4.4321572e-08 4.6531925e-07 8.9283883e-07 -1.2251934e-06 -10.219283 0 Loop time of 13.5721 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.219253492 -10.2192829832 -10.2192829832 Force two-norm initial, final = 0.0216016 1.91564e-08 Force max component initial, final = 0.020881 4.42109e-09 Final line search alpha, max atom move = 0.5 2.21055e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.70 Neigh | 0.019867 | 0.019867 | 0.019867 | 0.0 | 0.15 Comm | 0.083669 | 0.083669 | 0.083669 | 0.0 | 0.62 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.2068 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139112 ave 139112 max 139112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139112 Ave neighs/atom = 1199.24 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 : 417452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417452 -10.218835 -10.218835 0.92029031 -0.33872845 0.28165703 2.8179424 -10.218835 0 417500 -10.21884 -10.21884 0.0052479134 0.019040239 0.045242125 -0.048538624 -10.21884 0 417600 -10.21884 -10.21884 0.030571774 0.050849314 0.0093457188 0.03152029 -10.21884 0 417700 -10.21884 -10.21884 -0.013442908 0.018079551 -0.028266728 -0.030141547 -10.21884 0 417800 -10.21884 -10.21884 0.017586941 0.013991266 0.040293936 -0.00152438 -10.21884 0 417900 -10.21884 -10.21884 6.2932814e-05 0.0012446234 0.00042930216 -0.0014851271 -10.21884 0 418000 -10.21884 -10.21884 3.5133662e-05 -8.3541604e-05 -8.0217097e-05 0.00026915969 -10.21884 0 418002 -10.21884 -10.21884 1.644384e-06 1.1815007e-05 5.8817307e-06 -1.2763586e-05 -10.21884 0 Loop time of 10.3761 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2188351831 -10.2188397172 -10.2188397172 Force two-norm initial, final = 0.0076722 8.29643e-08 Force max component initial, final = 0.00738701 3.34587e-08 Final line search alpha, max atom move = 1 3.34587e-08 Iterations, force evaluations = 550 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 97.87 Neigh | 0.0053079 | 0.0053079 | 0.0053079 | 0.0 | 0.05 Comm | 0.060023 | 0.060023 | 0.060023 | 0.0 | 0.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.01 Other | | 0.1547 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139114 ave 139114 max 139114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139114 Ave neighs/atom = 1199.26 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418002 -10.219197 -10.219197 -0.72707391 0.29997248 -0.21255455 -2.2686397 -10.219197 0 418100 -10.2192 -10.2192 -0.024296219 0.033321199 -0.071088487 -0.035121368 -10.2192 0 418200 -10.219201 -10.219201 0.0071247281 0.027043846 -0.0015132739 -0.0041563882 -10.219201 0 418300 -10.219201 -10.219201 -0.0003468511 0.036442603 0.0025053856 -0.039988542 -10.219201 0 418400 -10.219201 -10.219201 -0.00036064438 -3.3628653e-05 0.00010048602 -0.0011487905 -10.219201 0 418500 -10.219201 -10.219201 0.00038879173 -8.6597713e-05 -2.1052424e-05 0.0012740253 -10.219201 0 418600 -10.219201 -10.219201 -1.4491374e-07 1.2469784e-05 3.5731411e-05 -4.8635937e-05 -10.219201 0 418700 -10.219201 -10.219201 2.5501568e-07 -4.702024e-07 -1.699002e-07 1.4051496e-06 -10.219201 0 418708 -10.219201 -10.219201 -3.1480884e-09 7.5638384e-09 -1.103191e-08 -5.976194e-09 -10.219201 0 Loop time of 13.5082 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.219197298 -10.2192005542 -10.2192005542 Force two-norm initial, final = 0.00619401 2.72085e-09 Force max component initial, final = 0.00594729 8.16854e-10 Final line search alpha, max atom move = 0.5 4.08427e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.217 | 13.217 | 13.217 | 0.0 | 97.85 Neigh | 0.0045488 | 0.0045488 | 0.0045488 | 0.0 | 0.03 Comm | 0.080741 | 0.080741 | 0.080741 | 0.0 | 0.60 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.2039 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139029 ave 139029 max 139029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139029 Ave neighs/atom = 1198.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418708 -10.220342 -10.220342 -2.3014122 0.92552501 -0.68383153 -7.1459302 -10.220342 0 418800 -10.220367 -10.220367 -0.021305288 -0.2153204 0.080917185 0.070487353 -10.220367 0 418900 -10.220367 -10.220367 0.044616896 0.13292811 -0.042139713 0.043062287 -10.220367 0 419000 -10.220367 -10.220367 -0.028986387 -0.042696298 0.012118359 -0.05638122 -10.220367 0 419100 -10.220367 -10.220367 -0.00092226445 -0.0018944547 -0.0017894504 0.00091711176 -10.220367 0 419200 -10.220367 -10.220367 0.0020857357 0.0014133051 0.00091423744 0.0039296646 -10.220367 0 419300 -10.220367 -10.220367 4.1363075e-05 -2.8970465e-05 0.00063690946 -0.00048384977 -10.220367 0 419400 -10.220367 -10.220367 -9.7254893e-05 -0.00012531014 -9.0037528e-05 -7.6417013e-05 -10.220367 0 419407 -10.220367 -10.220367 -0.00012833203 -0.00013875506 -0.00012321952 -0.0001230215 -10.220367 0 Loop time of 13.2627 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2203422396 -10.2203672851 -10.2203672851 Force two-norm initial, final = 0.0193828 5.8486e-07 Force max component initial, final = 0.0187326 3.63697e-07 Final line search alpha, max atom move = 1 3.63697e-07 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 97.82 Neigh | 0.0079708 | 0.0079708 | 0.0079708 | 0.0 | 0.06 Comm | 0.079635 | 0.079635 | 0.079635 | 0.0 | 0.60 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.2 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139108 ave 139108 max 139108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139108 Ave neighs/atom = 1199.21 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419407 -10.222276 -10.222276 -3.8501141 1.4944935 -1.1528454 -11.89199 -10.222276 0 419500 -10.222344 -10.222344 -0.057084422 -0.18833936 -0.078740904 0.095827003 -10.222344 0 419600 -10.222344 -10.222344 0.14563397 0.040414136 0.10839505 0.28809273 -10.222344 0 419700 -10.222345 -10.222345 0.015096571 0.017509459 0.046517364 -0.01873711 -10.222345 0 419800 -10.222345 -10.222345 0.014168679 0.026550351 -0.0016673136 0.017623001 -10.222345 0 419900 -10.222345 -10.222345 -0.00026424291 0.00012757836 -0.00043085083 -0.00048945628 -10.222345 0 420000 -10.222345 -10.222345 0.00011504988 -0.0011020703 0.00047524177 0.00097197821 -10.222345 0 420100 -10.222345 -10.222345 6.6613822e-05 0.00029371112 0.00040257855 -0.0004964482 -10.222345 0 420121 -10.222345 -10.222345 -3.7897011e-05 -3.8485508e-05 -4.5888748e-05 -2.9316779e-05 -10.222345 0 Loop time of 13.7066 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2222756223 -10.2223446224 -10.2223446224 Force two-norm initial, final = 0.0322286 7.75891e-07 Force max component initial, final = 0.031171 1.71535e-07 Final line search alpha, max atom move = 0.5 8.57675e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 97.74 Neigh | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.15 Comm | 0.082259 | 0.082259 | 0.082259 | 0.0 | 0.60 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.2052 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139177 ave 139177 max 139177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139177 Ave neighs/atom = 1199.8 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 : 420121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420121 -10.225001 -10.225001 -5.3257967 1.9980649 -1.6013823 -16.374073 -10.225001 0 420200 -10.225133 -10.225133 0.14585122 0.51183444 0.56555296 -0.63983373 -10.225133 0 420300 -10.225134 -10.225134 -0.03197932 -0.046037197 -0.05121813 0.0013173655 -10.225134 0 420400 -10.225134 -10.225134 0.0013932586 0.00095858613 0.0019138237 0.0013073661 -10.225134 0 420475 -10.225134 -10.225134 8.7706442e-06 -5.8271853e-06 5.0384259e-06 2.7100692e-05 -10.225134 0 Loop time of 6.96764 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2250006948 -10.2251338538 -10.2251338538 Force two-norm initial, final = 0.044359 8.17702e-08 Force max component initial, final = 0.042912 7.10243e-08 Final line search alpha, max atom move = 0.5 3.55121e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7902 | 6.7902 | 6.7902 | 0.0 | 97.45 Neigh | 0.020373 | 0.020373 | 0.020373 | 0.0 | 0.29 Comm | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Other | | 0.1134 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139159 ave 139159 max 139159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139159 Ave neighs/atom = 1199.65 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420475 -10.228508 -10.228508 -6.7591742 2.4157013 -2.0822186 -20.611005 -10.228508 0 420500 -10.228699 -10.228699 -0.15836418 -0.17418277 -0.11735811 -0.18355168 -10.228699 0 420600 -10.228722 -10.228722 0.016189241 0.026101482 0.011547768 0.010918472 -10.228722 0 420700 -10.228722 -10.228722 -0.00083806948 0.0031455531 0.0047374117 -0.010397173 -10.228722 0 420800 -10.228722 -10.228722 0.0240156 0.015695404 0.020801551 0.035549846 -10.228722 0 420861 -10.228722 -10.228722 -3.5142571e-05 -3.5974929e-05 -8.762173e-05 1.8168945e-05 -10.228722 0 Loop time of 7.62924 on 1 procs for 386 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2285081867 -10.2287223623 -10.2287223623 Force two-norm initial, final = 0.0558164 4.9327e-07 Force max component initial, final = 0.0540032 2.29519e-07 Final line search alpha, max atom move = 0.5 1.14759e-07 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9542 | 6.9542 | 6.9542 | 0.0 | 91.15 Neigh | 0.054155 | 0.054155 | 0.054155 | 0.0 | 0.71 Comm | 0.055946 | 0.055946 | 0.055946 | 0.0 | 0.73 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 0.06 Other | | 0.5601 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139196 ave 139196 max 139196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139196 Ave neighs/atom = 1199.97 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 : 420861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420861 -10.232758 -10.232758 -8.0161902 2.7649834 -2.510801 -24.302753 -10.232758 0 420900 -10.233044 -10.233044 -1.4658513 -1.5172639 -0.64470687 -2.235583 -10.233044 0 421000 -10.233057 -10.233057 0.26034006 0.28010943 0.63122233 -0.13031158 -10.233057 0 421100 -10.233059 -10.233059 -0.23357464 -0.38381032 -0.21357925 -0.10333434 -10.233059 0 421200 -10.23306 -10.23306 -0.046994026 0.063267522 0.15275031 -0.35699991 -10.23306 0 421300 -10.233061 -10.233061 0.00063173499 -0.0030746435 -0.018216076 0.023185924 -10.233061 0 421400 -10.233061 -10.233061 0.0053745086 0.014329418 0.0066294107 -0.0048353032 -10.233061 0 421500 -10.233061 -10.233061 -0.0076012239 -0.0075202791 -0.010698433 -0.0045849596 -10.233061 0 421598 -10.233061 -10.233061 2.6259245e-07 -5.9885115e-05 1.0739655e-05 4.9933238e-05 -10.233061 0 Loop time of 12.9972 on 1 procs for 737 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.232757701 -10.233061475 -10.233061475 Force two-norm initial, final = 0.0658033 3.4782e-07 Force max component initial, final = 0.0636572 1.56794e-07 Final line search alpha, max atom move = 0.5 7.83972e-08 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 97.70 Neigh | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.29 Comm | 0.071004 | 0.071004 | 0.071004 | 0.0 | 0.55 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.01 Other | | 0.1891 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139231 ave 139231 max 139231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139231 Ave neighs/atom = 1200.27 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 : 421598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421598 -10.237645 -10.237645 -9.0105498 3.0472956 -2.9219246 -27.15702 -10.237645 0 421600 -10.237665 -10.237665 -2.9001353 -4.0749102 -3.9193319 -0.70616396 -10.237665 0 421700 -10.238029 -10.238029 0.50250652 0.881582 1.2988061 -0.67286854 -10.238029 0 421800 -10.238032 -10.238032 0.061200975 0.16651588 0.090280293 -0.073193245 -10.238032 0 421900 -10.238032 -10.238032 -0.0050775308 0.0006737713 -0.0042197557 -0.011686608 -10.238032 0 422000 -10.238032 -10.238032 7.7165321e-05 -0.00037408268 -3.2440283e-05 0.00063801893 -10.238032 0 422086 -10.238032 -10.238032 -0.00015891669 -0.00014020063 -0.00021622216 -0.00012032729 -10.238032 0 Loop time of 8.56417 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2376451906 -10.2380324076 -10.2380324076 Force two-norm initial, final = 0.0735518 7.86722e-07 Force max component initial, final = 0.0711087 5.65974e-07 Final line search alpha, max atom move = 1 5.65974e-07 Iterations, force evaluations = 488 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3354 | 8.3354 | 8.3354 | 0.0 | 97.33 Neigh | 0.055228 | 0.055228 | 0.055228 | 0.0 | 0.64 Comm | 0.04829 | 0.04829 | 0.04829 | 0.0 | 0.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1245 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139268 ave 139268 max 139268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139268 Ave neighs/atom = 1200.59 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 : 422086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422086 -10.242953 -10.242953 -9.5427874 3.1705677 -3.207129 -28.591801 -10.242953 0 422100 -10.243315 -10.243315 5.8411901 -0.6794689 14.684473 3.5185658 -10.243315 0 422200 -10.243386 -10.243386 -0.12974446 0.41836992 0.032793491 -0.84039681 -10.243386 0 422300 -10.243389 -10.243389 0.21216358 0.0069590225 0.14063622 0.48889551 -10.243389 0 422400 -10.24339 -10.24339 0.074661596 -0.051044602 0.07979422 0.19523517 -10.24339 0 422500 -10.243391 -10.243391 0.012101847 0.0036782015 0.042198058 -0.0095707199 -10.243391 0 422600 -10.243391 -10.243391 0.00046856685 -0.0060379265 -0.00986688 0.017310507 -10.243391 0 422700 -10.243391 -10.243391 -0.0055055085 -0.0080107007 -0.003199867 -0.0053059577 -10.243391 0 422792 -10.243391 -10.243391 -2.6926562e-06 -1.96733e-06 -5.6142335e-06 -4.9640523e-07 -10.243391 0 Loop time of 12.4448 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2429528119 -10.2433910544 -10.2433910544 Force two-norm initial, final = 0.0774721 9.71305e-07 Force max component initial, final = 0.0748366 1.57715e-07 Final line search alpha, max atom move = 0.5 7.88575e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 97.68 Neigh | 0.038486 | 0.038486 | 0.038486 | 0.0 | 0.31 Comm | 0.06793 | 0.06793 | 0.06793 | 0.0 | 0.55 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Other | | 0.1812 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 422792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422792 -10.248277 -10.248277 -9.3984615 3.0924931 -3.355504 -27.932373 -10.248277 0 422800 -10.24856 -10.24856 1.0154745 0.98731314 1.0756004 0.98350995 -10.24856 0 422900 -10.248699 -10.248699 -0.017678069 -0.04317515 0.58225891 -0.59211796 -10.248699 0 423000 -10.2487 -10.2487 -0.013017947 0.013085094 0.077821196 -0.12996013 -10.2487 0 423100 -10.2487 -10.2487 0.022528863 0.048821337 -0.0044910108 0.023256263 -10.2487 0 423200 -10.2487 -10.2487 -0.00064329159 0.0023525261 -0.0066197082 0.0023373074 -10.2487 0 423300 -10.2487 -10.2487 2.2047351e-06 -1.0296349e-05 6.5365177e-07 1.6256903e-05 -10.2487 0 423400 -10.2487 -10.2487 -0.00068537753 -0.00035108575 -0.00088368762 -0.00082135922 -10.2487 0 423430 -10.2487 -10.2487 -0.00033660211 -0.00017911276 -0.00040330632 -0.00042738725 -10.2487 0 Loop time of 10.9862 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2482766142 -10.2487000085 -10.2487000085 Force two-norm initial, final = 0.0757502 1.62751e-06 Force max component initial, final = 0.0730814 1.11828e-06 Final line search alpha, max atom move = 1 1.11828e-06 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 97.52 Neigh | 0.049251 | 0.049251 | 0.049251 | 0.0 | 0.45 Comm | 0.061316 | 0.061316 | 0.061316 | 0.0 | 0.56 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.1605 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139149 ave 139149 max 139149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139149 Ave neighs/atom = 1199.56 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 : 423430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423430 -10.252963 -10.252963 -8.0977972 2.8523309 -3.2055995 -23.940123 -10.252963 0 423500 -10.253262 -10.253262 0.69132561 1.2150194 -0.040161239 0.89911866 -10.253262 0 423600 -10.253274 -10.253274 -0.086811003 -0.38275883 -0.43609883 0.55842464 -10.253274 0 423700 -10.253277 -10.253277 0.038051653 -0.053217785 0.22995562 -0.062582874 -10.253277 0 423800 -10.253278 -10.253278 -0.036974523 -0.0070130724 -0.039676033 -0.064234463 -10.253278 0 423900 -10.253278 -10.253278 0.020317652 0.024005741 0.0073401079 0.029607109 -10.253278 0 424000 -10.253278 -10.253278 -0.018055985 -0.020971377 -0.024249288 -0.0089472903 -10.253278 0 424100 -10.253278 -10.253278 0.0033535471 0.0015392492 0.016580728 -0.0080593363 -10.253278 0 424200 -10.253278 -10.253278 0.00025311643 0.0077726799 -0.0079107268 0.00089739625 -10.253278 0 424300 -10.253278 -10.253278 0.00022518481 -0.00087519696 0.001188364 0.00036238742 -10.253278 0 424400 -10.253278 -10.253278 0.00011412883 0.00038028266 -0.00017293221 0.00013503603 -10.253278 0 424485 -10.253278 -10.253278 -2.4457664e-05 2.5571987e-05 2.5382929e-05 -0.00012432791 -10.253278 0 Loop time of 19.7195 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2529630047 -10.2532777373 -10.2532777373 Force two-norm initial, final = 0.0651047 4.25495e-07 Force max component initial, final = 0.0626122 3.25187e-07 Final line search alpha, max atom move = 0.5 1.62593e-07 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.289 | 19.289 | 19.289 | 0.0 | 97.82 Neigh | 0.03757 | 0.03757 | 0.03757 | 0.0 | 0.19 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.53 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 0.2866 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139327 ave 139327 max 139327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139327 Ave neighs/atom = 1201.09 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 : 424485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424485 -10.256124 -10.256124 -5.3508109 2.3876234 -2.620978 -15.819078 -10.256124 0 424500 -10.256243 -10.256243 0.64062881 2.3106227 0.95070735 -1.3394437 -10.256243 0 424600 -10.256263 -10.256263 0.042649459 0.13556208 -0.16765347 0.16003976 -10.256263 0 424700 -10.256264 -10.256264 -0.040951349 -0.0075929357 -0.13871354 0.023452427 -10.256264 0 424800 -10.256264 -10.256264 0.017046937 0.038068868 -0.025459803 0.038531747 -10.256264 0 424900 -10.256264 -10.256264 -0.00036048672 8.0510604e-05 0.00041288957 -0.0015748603 -10.256264 0 425000 -10.256264 -10.256264 -0.00012688293 -0.00012573013 -0.00010716861 -0.00014775005 -10.256264 0 425100 -10.256264 -10.256264 1.847321e-06 2.2099683e-06 -9.8076892e-07 4.3127637e-06 -10.256264 0 425193 -10.256264 -10.256264 -5.3785258e-07 -5.3841456e-07 -5.3245328e-07 -5.426899e-07 -10.256264 0 Loop time of 13.3533 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2561236975 -10.2562637588 -10.2562637588 Force two-norm initial, final = 0.0434089 2.45002e-09 Force max component initial, final = 0.0413597 1.41896e-09 Final line search alpha, max atom move = 1 1.41896e-09 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 97.76 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 0.25 Comm | 0.07136 | 0.07136 | 0.07136 | 0.0 | 0.53 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.01 Other | | 0.1937 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139323 ave 139323 max 139323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139323 Ave neighs/atom = 1201.06 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 : 425193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425193 -10.256881 -10.256881 -1.131361 1.6897071 -1.6033803 -3.4804097 -10.256881 0 425200 -10.256891 -10.256891 0.071176345 -0.041333147 -0.066330875 0.32119306 -10.256891 0 425300 -10.256895 -10.256895 -0.19081578 -0.31699023 -0.1685451 -0.086911999 -10.256895 0 425400 -10.256896 -10.256896 -0.10426516 -0.0964779 0.040775948 -0.25709354 -10.256896 0 425500 -10.256896 -10.256896 0.063777491 0.033010429 0.085649362 0.072672682 -10.256896 0 425600 -10.256896 -10.256896 9.1573318e-05 0.00058693861 -0.0003510815 3.8862841e-05 -10.256896 0 425700 -10.256896 -10.256896 -0.0024757047 -0.002578809 -0.0010851121 -0.0037631929 -10.256896 0 425800 -10.256896 -10.256896 3.5744678e-05 -8.5237667e-05 -1.4838806e-05 0.00020731051 -10.256896 0 425900 -10.256896 -10.256896 3.3858314e-08 2.1587924e-07 -4.9047064e-08 -6.5257236e-08 -10.256896 0 Loop time of 13.2763 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568809703 -10.2568958458 -10.2568958458 Force two-norm initial, final = 0.0113758 2.27147e-08 Force max component initial, final = 0.00909785 4.80659e-09 Final line search alpha, max atom move = 0.5 2.4033e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 97.94 Neigh | 0.0085268 | 0.0085268 | 0.0085268 | 0.0 | 0.06 Comm | 0.06945 | 0.06945 | 0.06945 | 0.0 | 0.52 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.01 Other | | 0.1938 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139380 ave 139380 max 139380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139380 Ave neighs/atom = 1201.55 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425900 -10.254848 -10.254848 3.8608472 0.74913867 -0.27276999 11.106173 -10.254848 0 426000 -10.254915 -10.254915 -0.50499264 -0.40868801 -0.22157741 -0.88471251 -10.254915 0 426100 -10.254916 -10.254916 0.082889327 0.084968104 0.32184913 -0.15814925 -10.254916 0 426200 -10.254917 -10.254917 0.014336861 -0.037499602 0.0094311368 0.071079049 -10.254917 0 426300 -10.254917 -10.254917 0.001743834 -0.00028945432 0.00091196834 0.004608988 -10.254917 0 426400 -10.254917 -10.254917 0.0011980313 0.0021043505 0.0020872998 -0.00059755633 -10.254917 0 426500 -10.254917 -10.254917 0.00086111792 0.00062133543 0.00077059076 0.0011914276 -10.254917 0 426600 -10.254917 -10.254917 9.0004352e-05 -0.00045924089 -0.0002200536 0.00094930754 -10.254917 0 426602 -10.254917 -10.254917 4.5659207e-05 1.7405793e-06 6.5111478e-05 7.0125564e-05 -10.254917 0 Loop time of 13.0347 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 = -10.2548481397 -10.2549169067 -10.2549169067 Force two-norm initial, final = 0.0299273 7.82013e-07 Force max component initial, final = 0.0290305 1.83296e-07 Final line search alpha, max atom move = 1 1.83296e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 97.91 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 0.09 Comm | 0.068532 | 0.068532 | 0.068532 | 0.0 | 0.53 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.01 Other | | 0.1905 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139353 ave 139353 max 139353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139353 Ave neighs/atom = 1201.32 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 : 426602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426602 -10.25046 -10.25046 8.3740017 -0.32265549 0.98221402 24.462447 -10.25046 0 426700 -10.250742 -10.250742 0.11456482 -0.55897772 -0.15436228 1.0570344 -10.250742 0 426800 -10.250745 -10.250745 0.074622629 0.10772596 -0.01126215 0.12740408 -10.250745 0 426900 -10.250745 -10.250745 0.012304516 0.070565274 0.0045508792 -0.038202604 -10.250745 0 427000 -10.250745 -10.250745 -0.0022115656 0.0084001632 -0.020718973 0.0056841136 -10.250745 0 427100 -10.250745 -10.250745 -0.002448909 0.0066737138 0.0067486079 -0.020769049 -10.250745 0 427200 -10.250745 -10.250745 0.0087763888 0.0086382428 0.0095909981 0.0080999255 -10.250745 0 427300 -10.250745 -10.250745 -0.00011441045 -0.00095278167 -0.0015593319 0.0021688822 -10.250745 0 427400 -10.250745 -10.250745 2.8696903e-05 -7.7814775e-05 0.00014598595 1.7919535e-05 -10.250745 0 427500 -10.250745 -10.250745 -1.4870728e-05 -0.00014066353 6.8328342e-05 2.7723003e-05 -10.250745 0 427600 -10.250745 -10.250745 1.2611466e-06 -4.9862435e-06 3.1096189e-05 -2.2326505e-05 -10.250745 0 427659 -10.250745 -10.250745 1.8679262e-09 -4.5203322e-10 -6.9108563e-09 1.2966668e-08 -10.250745 0 Loop time of 19.7212 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2504602673 -10.2507451942 -10.2507451942 Force two-norm initial, final = 0.0656203 2.78353e-09 Force max component initial, final = 0.0639511 7.14426e-10 Final line search alpha, max atom move = 0.5 3.57213e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.317 | 19.317 | 19.317 | 0.0 | 97.95 Neigh | 0.012188 | 0.012188 | 0.012188 | 0.0 | 0.06 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.52 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.01 Other | | 0.2868 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139162 ave 139162 max 139162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139162 Ave neighs/atom = 1199.67 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427659 -10.244703 -10.244703 11.436837 -1.3542348 1.9159576 33.748787 -10.244703 0 427700 -10.245186 -10.245186 0.27396748 0.21561051 0.48386194 0.12243 -10.245186 0 427800 -10.245213 -10.245213 -0.018656174 0.015828862 -0.033483857 -0.038313526 -10.245213 0 427900 -10.245213 -10.245213 -0.079336441 -0.059979616 -0.11007935 -0.067950358 -10.245213 0 428000 -10.245213 -10.245213 -0.010068019 -0.014351146 0.0045769563 -0.020429866 -10.245213 0 428100 -10.245213 -10.245213 -0.0014349207 -0.011138643 0.01037449 -0.0035406095 -10.245213 0 428200 -10.245213 -10.245213 -0.00053575481 -0.00060742051 -0.00017394687 -0.00082589705 -10.245213 0 428300 -10.245213 -10.245213 -2.3942538e-05 7.4162987e-05 -2.7713726e-05 -0.00011827687 -10.245213 0 428369 -10.245213 -10.245213 -2.9161042e-08 -7.0582014e-08 5.1163585e-07 -5.2853696e-07 -10.245213 0 Loop time of 13.3394 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2447030691 -10.245213454 -10.245213454 Force two-norm initial, final = 0.0906132 3.86727e-08 Force max component initial, final = 0.0882532 9.13524e-09 Final line search alpha, max atom move = 0.5 4.56762e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 97.76 Neigh | 0.033277 | 0.033277 | 0.033277 | 0.0 | 0.25 Comm | 0.071044 | 0.071044 | 0.071044 | 0.0 | 0.53 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.1936 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 428369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428369 -10.238539 -10.238539 12.732863 -2.1971202 2.3538627 38.041847 -10.238539 0 428400 -10.239125 -10.239125 0.25036712 0.33451938 0.59593315 -0.17935117 -10.239125 0 428500 -10.239152 -10.239152 -0.088706776 0.70986628 -0.051777191 -0.92420941 -10.239152 0 428600 -10.239157 -10.239157 0.24342568 -0.046930643 0.93447505 -0.15726737 -10.239157 0 428700 -10.239161 -10.239161 0.053681225 -0.13771639 0.063072542 0.23568752 -10.239161 0 428800 -10.239164 -10.239164 0.061287983 0.014157272 0.092928292 0.076778385 -10.239164 0 428900 -10.239165 -10.239165 0.026164174 0.049009765 0.074326294 -0.044843538 -10.239165 0 429000 -10.239165 -10.239165 -0.0052140088 0.044824757 0.01802425 -0.078491033 -10.239165 0 429100 -10.239165 -10.239165 0.015403827 0.021953899 0.013233072 0.01102451 -10.239165 0 429200 -10.239165 -10.239165 0.019355512 0.026015895 0.017431771 0.014618871 -10.239165 0 429300 -10.239165 -10.239165 0.0075230186 0.002816177 0.016324796 0.0034280827 -10.239165 0 429400 -10.239165 -10.239165 0.0052797013 0.0013421199 0.010013737 0.0044832469 -10.239165 0 429500 -10.239165 -10.239165 0.00092164242 -0.00021468483 -8.4067575e-05 0.0030636797 -10.239165 0 429600 -10.239165 -10.239165 0.00053872153 0.00037670677 0.00053916767 0.00070029015 -10.239165 0 429700 -10.239165 -10.239165 0.00051909307 0.00089961592 0.00045745821 0.00020020509 -10.239165 0 429782 -10.239165 -10.239165 2.1104162e-07 3.4161085e-05 1.5435717e-05 -4.8963677e-05 -10.239165 0 Loop time of 26.9287 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2385386608 -10.2391647346 -10.2391647346 Force two-norm initial, final = 0.102232 3.13782e-07 Force max component initial, final = 0.0995186 1.28082e-07 Final line search alpha, max atom move = 0.5 6.40408e-08 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.354 | 26.354 | 26.354 | 0.0 | 97.87 Neigh | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.14 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.52 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 0.393 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139036 ave 139036 max 139036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139036 Ave neighs/atom = 1198.59 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 : 429782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429782 -10.232604 -10.232604 12.670886 -2.6806735 2.4506861 38.242646 -10.232604 0 429800 -10.233133 -10.233133 0.87665391 0.8266522 0.78601254 1.017297 -10.233133 0 429900 -10.233223 -10.233223 0.034555437 0.0090457078 0.012403267 0.082217336 -10.233223 0 430000 -10.233224 -10.233224 -0.02109095 -0.0075717826 -0.023845861 -0.031855206 -10.233224 0 430100 -10.233224 -10.233224 -0.00049267756 -0.0045670605 0.0049875487 -0.0018985209 -10.233224 0 430200 -10.233224 -10.233224 -0.038359861 -0.059070801 -0.0049782134 -0.051030567 -10.233224 0 430300 -10.233224 -10.233224 1.1934229e-05 0.00010813829 -4.4632842e-05 -2.7702759e-05 -10.233224 0 430400 -10.233224 -10.233224 8.2336802e-05 0.00034231188 -0.00015864017 6.3338696e-05 -10.233224 0 430488 -10.233224 -10.233224 -2.8311607e-09 1.6048405e-08 5.6058573e-09 -3.0147744e-08 -10.233224 0 Loop time of 13.4529 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2326037118 -10.2332239474 -10.2332239474 Force two-norm initial, final = 0.102847 5.07978e-09 Force max component initial, final = 0.100088 8.32591e-10 Final line search alpha, max atom move = 0.5 4.16295e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 97.58 Neigh | 0.05649 | 0.05649 | 0.05649 | 0.0 | 0.42 Comm | 0.072594 | 0.072594 | 0.072594 | 0.0 | 0.54 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.1954 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138956 ave 138956 max 138956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138956 Ave neighs/atom = 1197.9 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 : 430488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430488 -10.227238 -10.227238 11.684453 -2.8859341 2.2885718 35.650721 -10.227238 0 430500 -10.22767 -10.22767 -0.13188683 0.54226357 -0.33440556 -0.60351851 -10.22767 0 430600 -10.227769 -10.227769 -0.60033453 -0.45540943 -1.2457049 -0.099889288 -10.227769 0 430700 -10.227773 -10.227773 -0.0078249223 0.012071115 -0.0036630423 -0.031882839 -10.227773 0 430800 -10.227773 -10.227773 -0.017077138 -0.0090758507 -0.0067474572 -0.035408105 -10.227773 0 430900 -10.227773 -10.227773 0.00012936053 0.00084893953 -0.0019295796 0.0014687216 -10.227773 0 431000 -10.227773 -10.227773 0.0002584768 -0.0003570614 -0.0004120728 0.0015445646 -10.227773 0 431094 -10.227773 -10.227773 0.00024827931 7.8827326e-05 0.0011634453 -0.0004974347 -10.227773 0 Loop time of 11.5403 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2272379601 -10.227773289 -10.227773289 Force two-norm initial, final = 0.0959467 3.3984e-06 Force max component initial, final = 0.0933476 3.04753e-06 Final line search alpha, max atom move = 1 3.04753e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 97.37 Neigh | 0.071564 | 0.071564 | 0.071564 | 0.0 | 0.62 Comm | 0.063406 | 0.063406 | 0.063406 | 0.0 | 0.55 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.01 Other | | 0.1677 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 1199.72 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 : 431094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431094 -10.222595 -10.222595 10.231484 -2.8323188 2.0196489 31.507121 -10.222595 0 431100 -10.222873 -10.222873 -6.3511369 -9.1478584 -6.2065981 -3.6989541 -10.222873 0 431200 -10.223007 -10.223007 -0.16721691 -0.15483235 0.3110139 -0.65783228 -10.223007 0 431300 -10.22301 -10.22301 -0.37313436 -0.28238907 -0.3607575 -0.4762565 -10.22301 0 431400 -10.223013 -10.223013 0.12808614 0.12193046 -0.061119952 0.32344792 -10.223013 0 431500 -10.223013 -10.223013 0.024585042 -0.0032335926 0.074412318 0.002576401 -10.223013 0 431600 -10.223013 -10.223013 -0.0017679182 -0.0015515555 -0.00063290079 -0.0031192985 -10.223013 0 431700 -10.223013 -10.223013 0.00014021773 -0.00029437054 0.00040828258 0.00030674115 -10.223013 0 431800 -10.223013 -10.223013 -3.202415e-06 9.800924e-07 -6.4525439e-06 -4.1347934e-06 -10.223013 0 431810 -10.223013 -10.223013 -4.3870419e-06 -1.1440844e-06 -6.8797865e-06 -5.1372549e-06 -10.223013 0 Loop time of 13.5822 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.222595331 -10.2230133274 -10.2230133274 Force two-norm initial, final = 0.0848508 2.0295e-07 Force max component initial, final = 0.0825342 4.62962e-08 Final line search alpha, max atom move = 0.5 2.31481e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.266 | 13.266 | 13.266 | 0.0 | 97.67 Neigh | 0.046107 | 0.046107 | 0.046107 | 0.0 | 0.34 Comm | 0.072565 | 0.072565 | 0.072565 | 0.0 | 0.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.01 Other | | 0.1962 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 1198.98 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 : 431810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431810 -10.218734 -10.218734 8.5388415 -2.5700068 1.6785082 26.508023 -10.218734 0 431900 -10.21903 -10.21903 -0.13457435 -0.10827343 -0.16896399 -0.12648563 -10.21903 0 432000 -10.219032 -10.219032 0.0050668091 -0.0045653336 0.0042197021 0.015546059 -10.219032 0 432100 -10.219032 -10.219032 6.0319349e-05 0.00025317439 -2.8041928e-05 -4.4174413e-05 -10.219032 0 432175 -10.219032 -10.219032 5.6448179e-06 5.1915332e-06 6.1004463e-06 5.642474e-06 -10.219032 0 Loop time of 6.91879 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2187338213 -10.2190323266 -10.2190323266 Force two-norm initial, final = 0.0714319 1.41494e-07 Force max component initial, final = 0.0694664 2.55995e-08 Final line search alpha, max atom move = 0.5 1.27998e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7558 | 6.7558 | 6.7558 | 0.0 | 97.64 Neigh | 0.024274 | 0.024274 | 0.024274 | 0.0 | 0.35 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.54 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Other | | 0.1007 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139155 ave 139155 max 139155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139155 Ave neighs/atom = 1199.61 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 : 432175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432175 -10.215664 -10.215664 6.7843577 -2.175436 1.3250288 21.20348 -10.215664 0 432200 -10.215837 -10.215837 1.3287065 2.1603902 1.8321442 -0.0064149408 -10.215837 0 432300 -10.215853 -10.215853 -0.056592603 -0.17021039 0.71408542 -0.71365284 -10.215853 0 432400 -10.215855 -10.215855 0.0091363447 -0.017138214 -0.28641433 0.33096158 -10.215855 0 432500 -10.215856 -10.215856 -0.15665409 -0.24591551 -0.08513029 -0.13891646 -10.215856 0 432600 -10.215857 -10.215857 0.038029485 0.03855881 0.077575243 -0.0020455971 -10.215857 0 432700 -10.215857 -10.215857 -0.0030025239 -0.0076998093 -0.0070449877 0.0057372251 -10.215857 0 432800 -10.215857 -10.215857 0.00090288072 0.0035301094 0.0010772441 -0.0018987113 -10.215857 0 432900 -10.215857 -10.215857 0.00014513701 -0.0030056639 0.005457336 -0.0020162611 -10.215857 0 433000 -10.215857 -10.215857 0.00051380077 0.00054954325 0.00041000063 0.00058185843 -10.215857 0 433100 -10.215857 -10.215857 5.354793e-05 0.00014040962 -0.00013619763 0.0001564318 -10.215857 0 433200 -10.215857 -10.215857 -7.22485e-07 -2.0016585e-06 7.4654683e-08 -2.4045123e-07 -10.215857 0 433300 -10.215857 -10.215857 9.842562e-08 1.8700075e-07 9.3166696e-08 1.5109417e-08 -10.215857 0 433374 -10.215857 -10.215857 2.6907477e-07 1.9232857e-08 3.247216e-07 4.6326985e-07 -10.215857 0 Loop time of 22.5379 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2156637643 -10.2158569829 -10.2158569829 Force two-norm initial, final = 0.0571673 1.48569e-09 Force max component initial, final = 0.0555844 1.21444e-09 Final line search alpha, max atom move = 1 1.21444e-09 Iterations, force evaluations = 1199 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.06 | 22.06 | 22.06 | 0.0 | 97.88 Neigh | 0.028079 | 0.028079 | 0.028079 | 0.0 | 0.12 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.53 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.01 Other | | 0.329 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139126 ave 139126 max 139126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139126 Ave neighs/atom = 1199.36 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 : 433374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433374 -10.213375 -10.213375 5.0448695 -1.6840177 0.986228 15.832398 -10.213375 0 433400 -10.213475 -10.213475 -0.10728815 0.1011259 -0.39624646 -0.026743892 -10.213475 0 433500 -10.213485 -10.213485 -0.04407889 -0.065085991 -0.022503645 -0.044647035 -10.213485 0 433600 -10.213485 -10.213485 0.00012836489 0.0015048368 0.0047153395 -0.0058350817 -10.213485 0 433700 -10.213485 -10.213485 -0.0029270283 -0.0022496826 -0.0014849152 -0.0050464872 -10.213485 0 433800 -10.213485 -10.213485 -0.0013225676 -0.0027114761 0.00030606556 -0.0015622921 -10.213485 0 433900 -10.213485 -10.213485 -6.5816643e-05 -0.00042218717 -0.00070561574 0.00093035298 -10.213485 0 434000 -10.213485 -10.213485 6.1350271e-05 6.7264673e-05 6.7077208e-05 4.9708933e-05 -10.213485 0 434080 -10.213485 -10.213485 -9.7000907e-07 -8.7348013e-07 -1.0460119e-06 -9.9053516e-07 -10.213485 0 Loop time of 13.4149 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2133752095 -10.2134846456 -10.2134846456 Force two-norm initial, final = 0.0427048 8.9495e-08 Force max component initial, final = 0.0415159 2.09677e-08 Final line search alpha, max atom move = 0.5 1.04838e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.128 | 13.128 | 13.128 | 0.0 | 97.86 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.14 Comm | 0.070424 | 0.070424 | 0.070424 | 0.0 | 0.52 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.1964 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 1198.64 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 : 434080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434080 -10.211853 -10.211853 3.3475618 -1.1470347 0.65083415 10.538886 -10.211853 0 434100 -10.211896 -10.211896 0.14987153 0.30379924 -0.067655574 0.21347093 -10.211896 0 434200 -10.211902 -10.211902 -0.1245059 -0.06908802 -0.16453621 -0.13989347 -10.211902 0 434300 -10.211902 -10.211902 -0.0023287191 0.0039861987 -0.0035618123 -0.0074105438 -10.211902 0 434400 -10.211902 -10.211902 -0.00076241369 -0.0012344752 -0.00074728185 -0.00030548397 -10.211902 0 434500 -10.211902 -10.211902 -1.5669534e-05 0.00048692925 -0.00052522026 -8.7175944e-06 -10.211902 0 434600 -10.211902 -10.211902 -3.84625e-05 -0.00015534476 7.613224e-05 -3.6174976e-05 -10.211902 0 434700 -10.211902 -10.211902 -0.000115778 8.3772202e-05 -0.00028901649 -0.0001420897 -10.211902 0 434800 -10.211902 -10.211902 -1.1256991e-05 2.3983784e-05 6.9803496e-05 -0.00012755825 -10.211902 0 434900 -10.211902 -10.211902 -4.4552627e-06 4.6634694e-07 -6.1932993e-06 -7.6388357e-06 -10.211902 0 434923 -10.211902 -10.211902 4.9031474e-07 2.4582108e-07 4.2167573e-07 8.0344742e-07 -10.211902 0 Loop time of 15.9535 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2118529389 -10.2119024686 -10.2119024686 Force two-norm initial, final = 0.0284367 2.66636e-09 Force max component initial, final = 0.0276411 2.10726e-09 Final line search alpha, max atom move = 1 2.10726e-09 Iterations, force evaluations = 843 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 97.89 Neigh | 0.018158 | 0.018158 | 0.018158 | 0.0 | 0.11 Comm | 0.083826 | 0.083826 | 0.083826 | 0.0 | 0.53 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.01 Other | | 0.2331 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139038 ave 139038 max 139038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139038 Ave neighs/atom = 1198.6 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434923 -10.211083 -10.211083 1.701546 -0.5657192 0.33774316 5.3326141 -10.211083 0 435000 -10.211096 -10.211096 -0.025035329 0.044114943 -0.064484058 -0.054736872 -10.211096 0 435100 -10.211097 -10.211097 0.0073129121 -0.00077575819 0.007557195 0.0151573 -10.211097 0 435200 -10.211097 -10.211097 5.86574e-05 3.6688335e-05 0.0011556403 -0.0010163564 -10.211097 0 435298 -10.211097 -10.211097 1.7187689e-06 6.1435972e-06 6.5404068e-06 -7.5276973e-06 -10.211097 0 Loop time of 7.12915 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2110833924 -10.2110969328 -10.2110969328 Force two-norm initial, final = 0.014401 4.48617e-08 Force max component initial, final = 0.0139882 1.97463e-08 Final line search alpha, max atom move = 0.5 9.87313e-09 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9779 | 6.9779 | 6.9779 | 0.0 | 97.88 Neigh | 0.008801 | 0.008801 | 0.008801 | 0.0 | 0.12 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 0.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.01 Other | | 0.1042 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 1198.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435298 -10.211059 -10.211059 0.068750739 -0.0065967581 0.018296058 0.19455292 -10.211059 0 435300 -10.21106 -10.21106 0.45269591 1.0068847 0.81292921 -0.46172613 -10.21106 0 435400 -10.21106 -10.21106 0.034425909 0.063604036 0.067692916 -0.028019227 -10.21106 0 435500 -10.21106 -10.21106 0.0017662648 -0.0036327388 0.011702728 -0.0027711947 -10.21106 0 435600 -10.21106 -10.21106 0.00020935502 0.00090299509 0.0011166687 -0.0013915987 -10.21106 0 435601 -10.21106 -10.21106 -0.00010197797 0.00090661449 -0.0018339485 0.0006214001 -10.21106 0 Loop time of 5.70797 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2110594939 -10.2110604229 -10.2110604229 Force two-norm initial, final = 0.000922495 6.7745e-06 Force max component initial, final = 0.000510379 4.81109e-06 Final line search alpha, max atom move = 1 4.81109e-06 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5943 | 5.5943 | 5.5943 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 0.52 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Other | | 0.08346 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 1198.64 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435601 -10.211782 -10.211782 -1.4923553 0.52957064 -0.30297132 -4.7036653 -10.211782 0 435700 -10.211792 -10.211792 -0.083933711 -0.21345444 -0.11215932 0.073812621 -10.211792 0 435800 -10.211792 -10.211792 0.059930907 0.081056095 0.06943871 0.029297915 -10.211792 0 435900 -10.211793 -10.211793 -0.0060826484 0.023901758 -0.040292133 -0.0018575701 -10.211793 0 436000 -10.211793 -10.211793 0.00091204051 0.0020731147 -0.00041404119 0.001077048 -10.211793 0 436100 -10.211793 -10.211793 -0.0011749179 -0.0010093379 -0.00082287891 -0.0016925368 -10.211793 0 436200 -10.211793 -10.211793 0.00063644251 0.00017984616 0.00099009672 0.00073938464 -10.211793 0 436300 -10.211793 -10.211793 -0.0010298444 -0.00078701875 -0.0015050009 -0.00079751363 -10.211793 0 436383 -10.211793 -10.211793 -6.4713927e-06 -4.6193988e-07 -2.0882537e-05 1.9302985e-06 -10.211793 0 Loop time of 14.8587 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 = -10.2117815571 -10.2117926351 -10.2117926351 Force two-norm initial, final = 0.0127144 6.43292e-08 Force max component initial, final = 0.0123394 5.47789e-08 Final line search alpha, max atom move = 1 5.47789e-08 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.555 | 14.555 | 14.555 | 0.0 | 97.96 Neigh | 0.0077248 | 0.0077248 | 0.0077248 | 0.0 | 0.05 Comm | 0.078003 | 0.078003 | 0.078003 | 0.0 | 0.52 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.2166 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139029 ave 139029 max 139029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139029 Ave neighs/atom = 1198.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436383 -10.213257 -10.213257 -3.0100111 1.0473377 -0.5829966 -9.4943744 -10.213257 0 436400 -10.213295 -10.213295 -1.3704238 -2.0933748 -0.061152359 -1.9567443 -10.213295 0 436500 -10.213301 -10.213301 0.027714847 0.038542557 -0.0045755553 0.04917754 -10.213301 0 436600 -10.213301 -10.213301 -0.043540933 -0.078758037 -0.048984794 -0.0028799675 -10.213301 0 436700 -10.213301 -10.213301 0.00122355 -0.0042815378 0.0073399138 0.00061227411 -10.213301 0 436793 -10.213301 -10.213301 -2.4945229e-05 -7.0654665e-05 -6.3951998e-05 5.9770976e-05 -10.213301 0 Loop time of 7.76416 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2132573559 -10.2133006985 -10.2133006985 Force two-norm initial, final = 0.0256232 4.58898e-07 Force max component initial, final = 0.0249054 1.85312e-07 Final line search alpha, max atom move = 0.5 9.26558e-08 Iterations, force evaluations = 410 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5969 | 7.5969 | 7.5969 | 0.0 | 97.85 Neigh | 0.012846 | 0.012846 | 0.012846 | 0.0 | 0.17 Comm | 0.040972 | 0.040972 | 0.040972 | 0.0 | 0.53 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.01 Other | | 0.1128 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436793 -10.2155 -10.2155 -4.5108475 1.520348 -0.87583736 -14.177053 -10.2155 0 436800 -10.215566 -10.215566 1.5100307 1.7671565 0.85060769 1.9123279 -10.215566 0 436900 -10.215597 -10.215597 0.0084289279 -0.24387696 0.074402276 0.19476147 -10.215597 0 437000 -10.215597 -10.215597 -0.00068753903 -0.022078629 0.0035286267 0.016487385 -10.215597 0 437100 -10.215597 -10.215597 -0.019819066 -0.041180021 -0.032407784 0.014130606 -10.215597 0 437200 -10.215597 -10.215597 0.0038319125 0.0063719741 0.0057860209 -0.0006622575 -10.215597 0 437287 -10.215597 -10.215597 -0.00046226518 -0.0007033514 -0.00073947611 5.6031989e-05 -10.215597 0 Loop time of 9.29779 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2155000149 -10.2155972137 -10.2155972137 Force two-norm initial, final = 0.0382384 2.88378e-06 Force max component initial, final = 0.0371838 1.93915e-06 Final line search alpha, max atom move = 1 1.93915e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0982 | 9.0982 | 9.0982 | 0.0 | 97.85 Neigh | 0.013671 | 0.013671 | 0.013671 | 0.0 | 0.15 Comm | 0.049159 | 0.049159 | 0.049159 | 0.0 | 0.53 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.01 Other | | 0.1359 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139095 ave 139095 max 139095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139095 Ave neighs/atom = 1199.09 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 : 437287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437287 -10.218524 -10.218524 -5.966503 1.8986819 -1.1590835 -18.639107 -10.218524 0 437300 -10.218664 -10.218664 2.6221658 -0.59672827 7.2940517 1.1691741 -10.218664 0 437400 -10.218695 -10.218695 0.1079009 0.30082751 -0.39728852 0.4201637 -10.218695 0 437500 -10.218696 -10.218696 -0.043877897 -0.10578436 -0.038597638 0.012748307 -10.218696 0 437600 -10.218696 -10.218696 -0.0053551514 0.036512283 0.0060617769 -0.058639514 -10.218696 0 437700 -10.218696 -10.218696 -0.00053388386 -0.018427356 0.0034938467 0.013331858 -10.218696 0 437800 -10.218696 -10.218696 0.0067129861 0.0090582821 0.011709006 -0.00062832943 -10.218696 0 437900 -10.218696 -10.218696 -0.0011573782 -0.001091114 -0.00096536328 -0.0014156572 -10.218696 0 438000 -10.218696 -10.218696 -5.5421717e-07 -1.9130435e-06 1.9117799e-06 -1.6613879e-06 -10.218696 0 438001 -10.218696 -10.218696 -5.5421717e-07 -1.9130435e-06 1.9117799e-06 -1.6613879e-06 -10.218696 0 Loop time of 13.467 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2185244088 -10.2186957505 -10.2186957505 Force two-norm initial, final = 0.0502471 2.32942e-07 Force max component initial, final = 0.0488768 5.61291e-08 Final line search alpha, max atom move = 0.5 2.80645e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.171 | 13.171 | 13.171 | 0.0 | 97.80 Neigh | 0.027493 | 0.027493 | 0.027493 | 0.0 | 0.20 Comm | 0.07133 | 0.07133 | 0.07133 | 0.0 | 0.53 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.1961 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 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 : 438001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438001 -10.222337 -10.222337 -7.404752 2.1512873 -1.4547851 -22.910758 -10.222337 0 438100 -10.222598 -10.222598 0.11417295 0.36782851 -0.10455366 0.079244013 -10.222598 0 438200 -10.2226 -10.2226 -0.083649834 -0.093223335 0.012419548 -0.17014572 -10.2226 0 438300 -10.2226 -10.2226 -0.0042074521 -0.00047006306 -0.0018638429 -0.01028845 -10.2226 0 438400 -10.2226 -10.2226 -0.0013900737 0.00051359752 0.0012498123 -0.0059336308 -10.2226 0 438500 -10.2226 -10.2226 -0.0021883558 -0.0010108379 -0.00047377541 -0.0050804541 -10.2226 0 438587 -10.2226 -10.2226 0.00030960514 0.00053071439 0.00063555363 -0.0002374526 -10.2226 0 Loop time of 11.1918 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2223367394 -10.2226000722 -10.2226000722 Force two-norm initial, final = 0.0617156 2.46895e-06 Force max component initial, final = 0.0600619 1.66564e-06 Final line search alpha, max atom move = 1 1.66564e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 97.63 Neigh | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.36 Comm | 0.060333 | 0.060333 | 0.060333 | 0.0 | 0.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.01 Other | | 0.1633 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 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 : 438587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438587 -10.226921 -10.226921 -8.6835824 2.3350108 -1.6821421 -26.703616 -10.226921 0 438600 -10.227231 -10.227231 -1.2063883 2.3521393 -3.4949052 -2.476399 -10.227231 0 438700 -10.227273 -10.227273 -0.6297411 -0.63196406 -1.0385234 -0.21873585 -10.227273 0 438800 -10.227283 -10.227283 -0.021549572 -0.11110534 -0.20292032 0.24937695 -10.227283 0 438900 -10.227286 -10.227286 -0.0071767191 -0.066687121 0.18396366 -0.13880669 -10.227286 0 439000 -10.227288 -10.227288 0.00052237907 0.0058597932 0.0019918285 -0.0062844844 -10.227288 0 439100 -10.227288 -10.227288 -0.00026158303 -0.0054371082 0.00033131749 0.0043210416 -10.227288 0 439200 -10.227288 -10.227288 -0.0010057337 -0.0015146034 -0.00055671612 -0.0009458814 -10.227288 0 439296 -10.227288 -10.227288 2.6788634e-07 5.7974289e-05 -6.4474453e-05 7.303823e-06 -10.227288 0 Loop time of 13.4541 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2269214383 -10.2272875683 -10.2272875683 Force two-norm initial, final = 0.0718937 3.12358e-07 Force max component initial, final = 0.0699815 1.68908e-07 Final line search alpha, max atom move = 0.5 8.4454e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.158 | 13.158 | 13.158 | 0.0 | 97.80 Neigh | 0.026677 | 0.026677 | 0.026677 | 0.0 | 0.20 Comm | 0.071072 | 0.071072 | 0.071072 | 0.0 | 0.53 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.01 Other | | 0.1967 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 439296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439296 -10.232211 -10.232211 -9.7734389 2.3884293 -1.8751744 -29.833572 -10.232211 0 439300 -10.232424 -10.232424 -4.4378984 1.1617217 22.400993 -36.87641 -10.232424 0 439400 -10.232672 -10.232672 -0.48291538 -1.7411941 0.69294208 -0.40049414 -10.232672 0 439500 -10.232676 -10.232676 -0.082108266 0.12436621 -0.2232283 -0.1474627 -10.232676 0 439600 -10.232677 -10.232677 -0.025646981 -0.14341307 0.045185067 0.021287061 -10.232677 0 439700 -10.232678 -10.232678 0.008759571 0.032863531 -0.021132268 0.01454745 -10.232678 0 439800 -10.232678 -10.232678 0.011878568 0.018381547 0.0036192304 0.013634927 -10.232678 0 439900 -10.232678 -10.232678 -0.0006537396 -0.0050448822 0.0052568368 -0.0021731735 -10.232678 0 440000 -10.232678 -10.232678 0.002269047 -0.015689126 -0.035908582 0.058404849 -10.232678 0 440089 -10.232678 -10.232678 2.4437901e-05 1.3048257e-05 1.2063774e-05 4.8201671e-05 -10.232678 0 Loop time of 14.9666 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2322108325 -10.2326778869 -10.2326778869 Force two-norm initial, final = 0.0802749 1.68932e-07 Force max component initial, final = 0.0781535 1.26275e-07 Final line search alpha, max atom move = 0.5 6.31377e-08 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.624 | 14.624 | 14.624 | 0.0 | 97.71 Neigh | 0.043286 | 0.043286 | 0.043286 | 0.0 | 0.29 Comm | 0.080096 | 0.080096 | 0.080096 | 0.0 | 0.54 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.01 Other | | 0.2182 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138976 ave 138976 max 138976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138976 Ave neighs/atom = 1198.07 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 : 440089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440089 -10.238042 -10.238042 -10.545156 2.2091044 -2.0031261 -31.841447 -10.238042 0 440100 -10.238476 -10.238476 3.7487081 6.5079161 5.6048027 -0.8665944 -10.238476 0 440200 -10.238582 -10.238582 -0.5959387 -0.3316225 -0.77174803 -0.68444556 -10.238582 0 440300 -10.238584 -10.238584 -0.0063095527 -0.23092764 0.030073328 0.18192566 -10.238584 0 440400 -10.238584 -10.238584 -0.013657172 -0.070509361 -0.0074968921 0.037034738 -10.238584 0 440500 -10.238584 -10.238584 0.035271646 0.041353129 0.027055187 0.037406621 -10.238584 0 440600 -10.238584 -10.238584 -0.0001809351 0.0022841982 0.00050512113 -0.0033321247 -10.238584 0 440700 -10.238584 -10.238584 -0.00045798561 -0.00060729511 -0.00065111885 -0.00011554288 -10.238584 0 440800 -10.238584 -10.238584 5.4963571e-08 3.7844256e-06 5.3306458e-06 -8.9501807e-06 -10.238584 0 Loop time of 13.4954 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2380416795 -10.2385841218 -10.2385841218 Force two-norm initial, final = 0.0856152 5.03725e-08 Force max component initial, final = 0.0833772 2.34373e-08 Final line search alpha, max atom move = 0.5 1.17186e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 97.43 Neigh | 0.075282 | 0.075282 | 0.075282 | 0.0 | 0.56 Comm | 0.074203 | 0.074203 | 0.074203 | 0.0 | 0.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.1959 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 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 : 440800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440800 -10.244089 -10.244089 -10.676723 1.8403089 -1.9338172 -31.936662 -10.244089 0 440900 -10.244644 -10.244644 -0.057341117 -0.087974499 -0.060432436 -0.023616416 -10.244644 0 441000 -10.244644 -10.244644 -0.082944779 -0.15223784 -0.15578072 0.059184224 -10.244644 0 441100 -10.244644 -10.244644 0.11157911 0.13889272 0.13700405 0.058840573 -10.244644 0 441200 -10.244644 -10.244644 -0.0017246041 0.014871896 0.0024943224 -0.022540031 -10.244644 0 441300 -10.244644 -10.244644 0.00098923268 0.00073236794 0.00078374829 0.0014515818 -10.244644 0 441400 -10.244644 -10.244644 3.6225737e-05 3.7641196e-05 1.2314205e-05 5.872181e-05 -10.244644 0 441500 -10.244644 -10.244644 1.2713857e-06 8.7482036e-07 2.8700803e-06 6.9256299e-08 -10.244644 0 441535 -10.244644 -10.244644 3.4865179e-09 5.5683008e-08 -1.3752495e-08 -3.147096e-08 -10.244644 0 Loop time of 13.7559 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2440886979 -10.2446443523 -10.2446443523 Force two-norm initial, final = 0.0858089 9.17509e-10 Force max component initial, final = 0.0835882 1.95736e-10 Final line search alpha, max atom move = 0.5 9.78679e-11 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.427 | 13.427 | 13.427 | 0.0 | 97.61 Neigh | 0.05284 | 0.05284 | 0.05284 | 0.0 | 0.38 Comm | 0.074656 | 0.074656 | 0.074656 | 0.0 | 0.54 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.01 Other | | 0.2002 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139139 ave 139139 max 139139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139139 Ave neighs/atom = 1199.47 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 : 441535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441535 -10.249788 -10.249788 -9.8974337 1.1820883 -1.6361964 -29.238193 -10.249788 0 441600 -10.250243 -10.250243 -0.85405651 -0.42291907 -1.2455531 -0.89369735 -10.250243 0 441700 -10.250258 -10.250258 0.025876676 0.037000096 0.23965275 -0.19902282 -10.250258 0 441800 -10.250258 -10.250258 0.0016729418 -0.0055753017 0.0049872723 0.0056068548 -10.250258 0 441900 -10.250258 -10.250258 8.4846085e-07 3.3370359e-05 1.2755153e-05 -4.3580129e-05 -10.250258 0 441930 -10.250258 -10.250258 -2.032518e-06 3.2842547e-05 1.8507922e-05 -5.7448022e-05 -10.250258 0 Loop time of 7.3452 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.249788372 -10.2502581993 -10.2502581993 Force two-norm initial, final = 0.0784841 5.5217e-07 Force max component initial, final = 0.0764912 1.50303e-07 Final line search alpha, max atom move = 0.5 7.51516e-08 Iterations, force evaluations = 395 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1304 | 7.1304 | 7.1304 | 0.0 | 97.08 Neigh | 0.066049 | 0.066049 | 0.066049 | 0.0 | 0.90 Comm | 0.041639 | 0.041639 | 0.041639 | 0.0 | 0.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Other | | 0.1064 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139264 ave 139264 max 139264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139264 Ave neighs/atom = 1200.55 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 : 441930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441930 -10.254315 -10.254315 -7.7157246 0.36014142 -0.93452138 -22.572794 -10.254315 0 442000 -10.254591 -10.254591 -0.032091715 -0.27844922 0.077652928 0.10452115 -10.254591 0 442100 -10.254597 -10.254597 -0.016870672 0.1266516 0.047517001 -0.22478062 -10.254597 0 442200 -10.254597 -10.254597 0.013507269 0.098904217 -0.097025951 0.038643541 -10.254597 0 442300 -10.254597 -10.254597 0.09580805 0.087551699 0.16727501 0.032597442 -10.254597 0 442400 -10.254597 -10.254597 -0.0086177403 -0.025780339 0.0003419683 -0.00041485008 -10.254597 0 442500 -10.254597 -10.254597 0.0044544244 -0.0082419775 0.030160763 -0.0085555127 -10.254597 0 442600 -10.254597 -10.254597 0.00032983102 0.00020697193 -0.00024593067 0.0010284518 -10.254597 0 442652 -10.254597 -10.254597 -0.00013105819 -0.00013746557 -0.00012484448 -0.00013086453 -10.254597 0 Loop time of 13.6687 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2543150038 -10.2545971107 -10.2545971107 Force two-norm initial, final = 0.0605378 7.84352e-07 Force max component initial, final = 0.05903 3.5934e-07 Final line search alpha, max atom move = 0.5 1.7967e-07 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 97.62 Neigh | 0.049462 | 0.049462 | 0.049462 | 0.0 | 0.36 Comm | 0.07372 | 0.07372 | 0.07372 | 0.0 | 0.54 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2004 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139344 ave 139344 max 139344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139344 Ave neighs/atom = 1201.24 Neighbor list builds = 21 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442652 -10.256731 -10.256731 -4.0633315 -0.65944927 0.15654449 -11.68709 -10.256731 0 442700 -10.256804 -10.256804 -0.44457773 0.27026374 -0.7427702 -0.86122673 -10.256804 0 442800 -10.256808 -10.256808 -0.31898834 -0.0070265037 -0.50085677 -0.44908174 -10.256808 0 442900 -10.25681 -10.25681 0.098160879 -0.10743944 0.18726101 0.21466107 -10.25681 0 443000 -10.25681 -10.25681 0.1198356 0.22293196 0.021276548 0.11529829 -10.25681 0 443100 -10.256811 -10.256811 0.033334691 0.022272218 -0.052864636 0.13059649 -10.256811 0 443200 -10.256811 -10.256811 -0.020784206 -0.05232438 -0.036125259 0.026097021 -10.256811 0 443300 -10.256811 -10.256811 -0.03293419 -0.042979317 -0.026878194 -0.028945061 -10.256811 0 443400 -10.256811 -10.256811 -0.0039435844 -0.00011911025 -0.0054450244 -0.0062666186 -10.256811 0 443474 -10.256811 -10.256811 -0.0024116051 -0.0014614387 -0.0031704082 -0.0026029685 -10.256811 0 Loop time of 15.5252 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.256731027 -10.2568110426 -10.2568110426 Force two-norm initial, final = 0.0314286 1.13951e-05 Force max component initial, final = 0.0305537 8.28722e-06 Final line search alpha, max atom move = 1 8.28722e-06 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 97.90 Neigh | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.11 Comm | 0.081223 | 0.081223 | 0.081223 | 0.0 | 0.52 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.2258 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139373 ave 139373 max 139373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139373 Ave neighs/atom = 1201.49 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443474 -10.256415 -10.256415 0.70034989 -1.6674243 1.5217604 2.2467135 -10.256415 0 443500 -10.256424 -10.256424 0.29253554 0.059144383 0.47718391 0.34127833 -10.256424 0 443600 -10.256425 -10.256425 0.098659059 0.11205583 0.1134912 0.070430147 -10.256425 0 443700 -10.256426 -10.256426 0.086700685 0.069987699 0.13206938 0.058044975 -10.256426 0 443800 -10.256426 -10.256426 0.051591025 0.026901993 0.083143307 0.044727776 -10.256426 0 443900 -10.256426 -10.256426 0.0038276048 0.0032096808 -0.0014698011 0.0097429346 -10.256426 0 444000 -10.256426 -10.256426 0.0016720361 -0.00033666111 0.00044947108 0.0049032984 -10.256426 0 444100 -10.256426 -10.256426 0.00081665835 -0.002228655 0.0029978212 0.0016808089 -10.256426 0 444184 -10.256426 -10.256426 8.3571845e-06 7.9608776e-06 9.3061881e-06 7.8044879e-06 -10.256426 0 Loop time of 13.3955 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2564151836 -10.2564264604 -10.2564264604 Force two-norm initial, final = 0.00877003 1.16684e-07 Force max component initial, final = 0.00587274 2.78118e-08 Final line search alpha, max atom move = 0.5 1.39059e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.125 | 13.125 | 13.125 | 0.0 | 97.98 Neigh | 0.0045352 | 0.0045352 | 0.0045352 | 0.0 | 0.03 Comm | 0.069905 | 0.069905 | 0.069905 | 0.0 | 0.52 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.1946 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444184 -10.253505 -10.253505 5.4232026 -2.5995348 2.7967265 16.072416 -10.253505 0 444200 -10.253617 -10.253617 0.026060224 1.5993571 0.8430986 -2.3642751 -10.253617 0 444300 -10.253635 -10.253635 -0.029184382 -0.081042855 -0.053000477 0.046490185 -10.253635 0 444400 -10.253636 -10.253636 -0.015969919 -0.072516495 0.084188728 -0.059581988 -10.253636 0 444500 -10.253637 -10.253637 0.022115296 -0.022856795 0.054334942 0.034867742 -10.253637 0 444600 -10.253637 -10.253637 0.013993837 0.036254726 0.010388893 -0.0046621073 -10.253637 0 444700 -10.253637 -10.253637 0.0031760849 0.0087379433 -0.0061275761 0.0069178876 -10.253637 0 444800 -10.253637 -10.253637 0.0049315908 0.00053668647 0.001763813 0.012494273 -10.253637 0 444900 -10.253637 -10.253637 -0.00015055475 -2.471547e-05 -0.00021883509 -0.00020811368 -10.253637 0 445000 -10.253637 -10.253637 -9.1816137e-05 -0.00010589009 0.00010405192 -0.00027361024 -10.253637 0 445100 -10.253637 -10.253637 -8.3984567e-05 -5.8562728e-05 -0.00014601923 -4.7371743e-05 -10.253637 0 445200 -10.253637 -10.253637 -4.5860794e-07 -8.8106687e-07 5.1768416e-08 -5.4652536e-07 -10.253637 0 445249 -10.253637 -10.253637 -1.8152868e-08 -1.2890386e-08 -1.9484571e-08 -2.2083648e-08 -10.253637 0 Loop time of 20.1583 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2535053045 -10.2536366238 -10.2536366238 Force two-norm initial, final = 0.0442508 4.25101e-10 Force max component initial, final = 0.0420131 9.51912e-11 Final line search alpha, max atom move = 0.5 4.75956e-11 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.726 | 19.726 | 19.726 | 0.0 | 97.86 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.16 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.53 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.2923 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139369 ave 139369 max 139369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139369 Ave neighs/atom = 1201.46 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445249 -10.248844 -10.248844 8.9787614 -3.2647786 3.6605952 26.540468 -10.248844 0 445300 -10.249162 -10.249162 0.16145316 0.62333402 -0.19422563 0.055251085 -10.249162 0 445400 -10.249173 -10.249173 -0.022417362 0.10901956 0.046342912 -0.22261455 -10.249173 0 445500 -10.249173 -10.249173 -0.0052747148 -0.0048643829 -0.017280642 0.0063208809 -10.249173 0 445600 -10.249173 -10.249173 -0.0012611448 -0.0015722927 -0.00069869085 -0.0015124509 -10.249173 0 445700 -10.249173 -10.249173 2.4842028e-05 0.00013417246 0.00020069518 -0.00026034156 -10.249173 0 445766 -10.249173 -10.249173 -1.4730867e-06 -1.8650628e-06 -5.47378e-07 -2.0068193e-06 -10.249173 0 Loop time of 9.55429 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2488439848 -10.2491726544 -10.2491726544 Force two-norm initial, final = 0.0722601 2.83103e-07 Force max component initial, final = 0.0693894 5.74441e-08 Final line search alpha, max atom move = 0.5 2.8722e-08 Iterations, force evaluations = 517 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3346 | 9.3346 | 9.3346 | 0.0 | 97.70 Neigh | 0.028542 | 0.028542 | 0.028542 | 0.0 | 0.30 Comm | 0.051401 | 0.051401 | 0.051401 | 0.0 | 0.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.1389 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139201 ave 139201 max 139201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139201 Ave neighs/atom = 1200.01 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 : 445766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445766 -10.243436 -10.243436 10.854615 -3.6679134 3.9912785 32.240479 -10.243436 0 445800 -10.243865 -10.243865 -4.895409 -3.8502282 -2.5096312 -8.3263677 -10.243865 0 445900 -10.243899 -10.243899 0.1623339 -0.047071969 0.56907555 -0.035001876 -10.243899 0 446000 -10.2439 -10.2439 0.0714385 -0.081410848 0.11517854 0.18054781 -10.2439 0 446100 -10.243901 -10.243901 -0.028005732 -0.12633053 0.090507282 -0.048193953 -10.243901 0 446200 -10.243901 -10.243901 -0.011828993 -0.017752359 -0.004821869 -0.01291275 -10.243901 0 446300 -10.243901 -10.243901 -0.0064781316 -0.008119744 -0.0034564536 -0.007858197 -10.243901 0 446400 -10.243901 -10.243901 -0.0048562763 0.00083035832 -0.0061714803 -0.0092277069 -10.243901 0 446500 -10.243901 -10.243901 -0.00012280744 -5.3564784e-05 -8.2538884e-05 -0.00023231865 -10.243901 0 446600 -10.243901 -10.243901 -1.1366496e-05 -1.3019151e-06 -5.6527371e-06 -2.7144837e-05 -10.243901 0 446700 -10.243901 -10.243901 -2.8295735e-06 -2.4253787e-06 -1.9771001e-06 -4.0862418e-06 -10.243901 0 446800 -10.243901 -10.243901 -1.0052208e-07 -1.4962138e-07 -1.4485256e-07 -7.0923003e-09 -10.243901 0 446900 -10.243901 -10.243901 -1.5433658e-09 2.2253115e-08 1.1534895e-08 -3.8418108e-08 -10.243901 0 447000 -10.243901 -10.243901 -4.0648882e-08 -3.9807913e-08 -3.3851684e-08 -4.8287048e-08 -10.243901 0 447100 -10.243901 -10.243901 -1.4160042e-09 -6.3496787e-09 -7.8186939e-09 9.9203599e-09 -10.243901 0 447180 -10.243901 -10.243901 -8.0463146e-10 -2.3665183e-09 -5.2495931e-09 5.202217e-09 -10.243901 0 Loop time of 26.6792 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2434361294 -10.2439009349 -10.2439009349 Force two-norm initial, final = 0.0875148 2.04241e-11 Force max component initial, final = 0.0843178 1.37332e-11 Final line search alpha, max atom move = 1 1.37332e-11 Iterations, force evaluations = 1414 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.113 | 26.113 | 26.113 | 0.0 | 97.88 Neigh | 0.03964 | 0.03964 | 0.03964 | 0.0 | 0.15 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.52 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.01 Other | | 0.3846 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139061 ave 139061 max 139061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139061 Ave neighs/atom = 1198.8 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 : 447180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447180 -10.240448 -10.240448 6.6861664 1.4907249 -1.0640255 19.6318 -10.240448 0 447200 -10.240606 -10.240606 -0.49541452 -0.16639122 -0.8178855 -0.50196684 -10.240606 0 447300 -10.240623 -10.240623 -0.022281447 -0.017843299 -0.035917157 -0.013083885 -10.240623 0 447400 -10.240623 -10.240623 -0.0051441387 0.0054187572 -0.0066312019 -0.014219971 -10.240623 0 447500 -10.240623 -10.240623 -0.011975031 -0.012526505 0.011983889 -0.035382477 -10.240623 0 447600 -10.240623 -10.240623 0.0056287876 0.0063252213 0.0043726176 0.0061885239 -10.240623 0 447700 -10.240623 -10.240623 -0.00029647898 -0.00038944715 0.00016902484 -0.00066901462 -10.240623 0 447800 -10.240623 -10.240623 0.00053003398 0.0004257798 0.00046034307 0.00070397905 -10.240623 0 447900 -10.240623 -10.240623 -1.0672273e-05 -2.0599497e-05 3.1507992e-06 -1.4568121e-05 -10.240623 0 448000 -10.240623 -10.240623 -8.0987527e-07 -2.8611243e-06 -1.1688694e-07 5.483854e-07 -10.240623 0 448100 -10.240623 -10.240623 3.1620743e-08 4.7799487e-08 1.6308215e-08 3.0754525e-08 -10.240623 0 448159 -10.240623 -10.240623 -3.1942926e-10 3.7554742e-11 -4.0028914e-10 -5.9555339e-10 -10.240623 0 Loop time of 18.4633 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2404475445 -10.2406233494 -10.2406233494 Force two-norm initial, final = 0.0527953 2.0118e-12 Force max component initial, final = 0.0513619 1.55808e-12 Final line search alpha, max atom move = 1 1.55808e-12 Iterations, force evaluations = 979 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 97.85 Neigh | 0.030194 | 0.030194 | 0.030194 | 0.0 | 0.16 Comm | 0.097179 | 0.097179 | 0.097179 | 0.0 | 0.53 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 0.2679 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 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 : 448159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448159 -10.234541 -10.234541 11.704168 -3.3494145 3.2333832 35.228536 -10.234541 0 448200 -10.235049 -10.235049 -0.047430341 -0.96194429 0.01654412 0.80310915 -10.235049 0 448300 -10.235074 -10.235074 0.34239761 0.33584233 0.28737364 0.40397686 -10.235074 0 448400 -10.235075 -10.235075 0.03322572 -0.051280883 0.033709067 0.11724898 -10.235075 0 448500 -10.235075 -10.235075 0.0028672631 0.0026056831 -0.00031044297 0.0063065492 -10.235075 0 448514 -10.235075 -10.235075 -5.1009532e-07 1.6096225e-05 -2.0978857e-05 3.3523457e-06 -10.235075 0 Loop time of 6.85469 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2345408763 -10.2350746416 -10.2350746416 Force two-norm initial, final = 0.0951245 6.37858e-07 Force max component initial, final = 0.0921896 1.39463e-07 Final line search alpha, max atom move = 0.5 6.97315e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6972 | 6.6972 | 6.6972 | 0.0 | 97.70 Neigh | 0.021119 | 0.021119 | 0.021119 | 0.0 | 0.31 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 0.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Other | | 0.09939 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139118 ave 139118 max 139118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139118 Ave neighs/atom = 1199.29 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 : 448514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448514 -10.229541 -10.229541 10.799452 -3.2794376 2.9194057 32.758388 -10.229541 0 448600 -10.229996 -10.229996 0.042135726 0.038139459 1.046583 -0.95831528 -10.229996 0 448700 -10.229997 -10.229997 0.10410975 0.15259554 0.16000205 -0.00026833208 -10.229997 0 448800 -10.229998 -10.229998 0.1199142 -0.0031187741 0.14520781 0.21765358 -10.229998 0 448900 -10.229998 -10.229998 -0.027202443 -0.13635358 0.0073833721 0.047362883 -10.229998 0 449000 -10.229998 -10.229998 0.015232049 0.020067414 0.002237828 0.023390905 -10.229998 0 449100 -10.229998 -10.229998 -0.018231425 0.0071631436 -0.0078047328 -0.054052686 -10.229998 0 449200 -10.229998 -10.229998 0.0083301717 -0.015196844 0.014732415 0.025454945 -10.229998 0 449300 -10.229998 -10.229998 0.0091173367 0.011575118 0.0095750717 0.0062018201 -10.229998 0 449400 -10.229998 -10.229998 -0.00034452949 -0.00069538672 -0.0009388682 0.00060066645 -10.229998 0 449500 -10.229998 -10.229998 -0.00014594143 0.00080842331 0.00033426869 -0.0015805163 -10.229998 0 449571 -10.229998 -10.229998 8.6044694e-08 -7.4622344e-06 6.5851534e-06 1.1352151e-06 -10.229998 0 Loop time of 19.9991 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2295412294 -10.2299981465 -10.2299981465 Force two-norm initial, final = 0.0884623 1.78825e-07 Force max component initial, final = 0.0857617 4.39101e-08 Final line search alpha, max atom move = 0.5 2.1955e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 97.84 Neigh | 0.034211 | 0.034211 | 0.034211 | 0.0 | 0.17 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.53 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.2901 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139094 ave 139094 max 139094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139094 Ave neighs/atom = 1199.09 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 : 449571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449571 -10.225248 -10.225248 9.3409181 -3.0362376 2.4675155 28.591476 -10.225248 0 449600 -10.225571 -10.225571 -0.58617633 -0.81622094 -1.6975037 0.75519566 -10.225571 0 449700 -10.225589 -10.225589 0.3076365 0.044666774 -0.14866707 1.0269098 -10.225589 0 449800 -10.225594 -10.225594 0.023921467 -0.23128497 -0.1771781 0.48022747 -10.225594 0 449900 -10.225596 -10.225596 -0.05409093 -0.36191722 -0.11939805 0.31904248 -10.225596 0 450000 -10.225598 -10.225598 -0.14956334 -0.22889803 -0.18698397 -0.032808017 -10.225598 0 450100 -10.225598 -10.225598 -0.0065799184 0.0021796667 -0.0017823823 -0.02013704 -10.225598 0 450200 -10.225598 -10.225598 0.0085254409 0.026486135 0.022898307 -0.023808119 -10.225598 0 450300 -10.225598 -10.225598 -0.00044761571 -0.00064840708 -0.00022890989 -0.00046553015 -10.225598 0 450400 -10.225598 -10.225598 1.24129e-05 -2.4161389e-05 2.6076604e-05 3.5323485e-05 -10.225598 0 450500 -10.225598 -10.225598 -7.0583711e-07 -1.6039198e-06 1.0656436e-06 -1.5792351e-06 -10.225598 0 450584 -10.225598 -10.225598 -8.4417013e-09 -9.7133024e-09 -1.0650345e-08 -4.9614568e-09 -10.225598 0 Loop time of 19.116 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2252478288 -10.2255976678 -10.2255976678 Force two-norm initial, final = 0.0772425 4.9578e-11 Force max component initial, final = 0.0748829 2.79028e-11 Final line search alpha, max atom move = 1 2.79028e-11 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.693 | 18.693 | 18.693 | 0.0 | 97.79 Neigh | 0.040337 | 0.040337 | 0.040337 | 0.0 | 0.21 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.53 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.2797 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 1198.68 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 : 450584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450584 -10.221725 -10.221725 7.7066537 -2.6195209 2.0120974 23.727385 -10.221725 0 450600 -10.22193 -10.22193 -2.1702337 -1.1234692 -3.4923283 -1.8949036 -10.22193 0 450700 -10.221967 -10.221967 0.24244493 0.21577954 0.2104613 0.30109394 -10.221967 0 450800 -10.221967 -10.221967 0.053114059 -0.032927535 0.05941819 0.13285152 -10.221967 0 450900 -10.221968 -10.221968 0.037284416 0.0045044615 0.053936788 0.053411999 -10.221968 0 451000 -10.221968 -10.221968 -0.026643423 -0.016467372 -0.032612206 -0.030850693 -10.221968 0 451100 -10.221968 -10.221968 -0.0049528702 -0.013379007 -0.0077974071 0.0063178041 -10.221968 0 451200 -10.221968 -10.221968 0.0059077077 -0.00093595978 0.0035142647 0.015144818 -10.221968 0 451300 -10.221968 -10.221968 0.0011899518 0.0016208862 0.0013719912 0.00057697806 -10.221968 0 451400 -10.221968 -10.221968 0.00027557569 0.00028722073 0.00027184567 0.00026766066 -10.221968 0 451432 -10.221968 -10.221968 0.00057521925 -2.1162899e-05 0.00039352561 0.001353295 -10.221968 0 Loop time of 16.0369 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2217250199 -10.2219675992 -10.2219675992 Force two-norm initial, final = 0.0641195 4.3594e-06 Force max component initial, final = 0.0621659 3.5456e-06 Final line search alpha, max atom move = 1 3.5456e-06 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 97.85 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.16 Comm | 0.084561 | 0.084561 | 0.084561 | 0.0 | 0.53 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.01 Other | | 0.2334 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139083 ave 139083 max 139083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139083 Ave neighs/atom = 1198.99 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 : 451432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451432 -10.218991 -10.218991 5.9776324 -2.1049936 1.5410765 18.496814 -10.218991 0 451500 -10.219136 -10.219136 -0.34047538 -0.27484805 -0.34328812 -0.40328998 -10.219136 0 451600 -10.21914 -10.21914 -0.044200374 -0.049462215 -0.056006229 -0.027132678 -10.21914 0 451700 -10.219141 -10.219141 -0.081799454 -0.18130006 -0.010369313 -0.053728992 -10.219141 0 451800 -10.219141 -10.219141 0.0017940942 0.00081079291 0.00071414796 0.0038573418 -10.219141 0 451900 -10.219141 -10.219141 -0.0001847969 -0.00019720844 -0.00010510068 -0.00025208158 -10.219141 0 452000 -10.219141 -10.219141 1.8200519e-07 3.9515085e-07 1.4963908e-07 1.2256467e-09 -10.219141 0 Loop time of 10.7137 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2189912494 -10.2191405802 -10.2191405802 Force two-norm initial, final = 0.0499994 1.42294e-09 Force max component initial, final = 0.0484767 1.0359e-09 Final line search alpha, max atom move = 1 1.0359e-09 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.80 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.21 Comm | 0.056719 | 0.056719 | 0.056719 | 0.0 | 0.53 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.1562 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139072 ave 139072 max 139072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139072 Ave neighs/atom = 1198.9 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 : 452000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452000 -10.217043 -10.217043 4.219353 -1.5566724 1.0680645 13.146667 -10.217043 0 452100 -10.217119 -10.217119 0.11442652 0.063806262 0.17138361 0.1080897 -10.217119 0 452200 -10.21712 -10.21712 0.058657604 0.086286839 0.033042871 0.056643103 -10.21712 0 452300 -10.21712 -10.21712 0.063128543 0.02544463 0.10663646 0.057304542 -10.21712 0 452400 -10.21712 -10.21712 -0.0072542894 -0.072224557 0.054419665 -0.0039579757 -10.21712 0 452500 -10.21712 -10.21712 0.00048009489 0.038807149 -0.034873612 -0.002493252 -10.21712 0 452600 -10.21712 -10.21712 -0.0028188691 0.0093065344 -0.00013086218 -0.01763228 -10.21712 0 452700 -10.21712 -10.21712 0.0035006974 -0.0036433622 0.0052144898 0.0089309646 -10.21712 0 452800 -10.21712 -10.21712 -1.3412552e-05 -0.00037454677 -0.00069761924 0.0010319284 -10.21712 0 452900 -10.21712 -10.21712 -1.4841803e-05 8.3109804e-05 2.0235811e-05 -0.00014787103 -10.21712 0 453000 -10.21712 -10.21712 3.3080348e-07 9.3511116e-08 -7.6431385e-07 1.6632132e-06 -10.21712 0 453057 -10.21712 -10.21712 -1.1749476e-09 -1.3843867e-09 1.1088089e-10 -2.2513369e-09 -10.21712 0 Loop time of 19.8113 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2170429539 -10.2171201358 -10.2171201358 Force two-norm initial, final = 0.035558 1.69534e-10 Force max component initial, final = 0.0344633 3.57465e-11 Final line search alpha, max atom move = 0.5 1.78732e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.401 | 19.401 | 19.401 | 0.0 | 97.93 Neigh | 0.017799 | 0.017799 | 0.017799 | 0.0 | 0.09 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.52 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.2871 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139079 ave 139079 max 139079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139079 Ave neighs/atom = 1198.96 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453057 -10.21587 -10.21587 2.5521865 -0.91752225 0.63678691 7.9372947 -10.21587 0 453100 -10.215898 -10.215898 -0.0077607118 -0.051554663 -0.034835032 0.06310756 -10.215898 0 453200 -10.215899 -10.215899 -0.0078287517 -0.017798295 -0.0037556126 -0.0019323479 -10.215899 0 453300 -10.215899 -10.215899 0.005375293 0.0080112779 0.005518425 0.0025961762 -10.215899 0 453400 -10.215899 -10.215899 -0.0067063203 -0.0081959246 -0.0034689958 -0.0084540403 -10.215899 0 453500 -10.215899 -10.215899 -0.00035102176 0.0012780573 0.0014935907 -0.0038247133 -10.215899 0 453600 -10.215899 -10.215899 -0.0007517782 -0.00065967901 -0.00067720485 -0.00091845075 -10.215899 0 453700 -10.215899 -10.215899 -8.7627546e-05 -0.00015011215 -0.00015751708 4.4746591e-05 -10.215899 0 453766 -10.215899 -10.215899 -7.8484414e-09 -3.0951999e-08 -2.08568e-07 2.1597468e-07 -10.215899 0 Loop time of 13.3101 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2158704189 -10.2158993337 -10.2158993337 Force two-norm initial, final = 0.0214651 2.37733e-08 Force max component initial, final = 0.0208109 4.96906e-09 Final line search alpha, max atom move = 0.5 2.48453e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.026 | 13.026 | 0.0 | 97.87 Neigh | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.14 Comm | 0.070182 | 0.070182 | 0.070182 | 0.0 | 0.53 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.1939 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139130 ave 139130 max 139130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139130 Ave neighs/atom = 1199.4 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453766 -10.215466 -10.215466 0.88764008 -0.32165713 0.22639211 2.7581853 -10.215466 0 453800 -10.21547 -10.21547 0.032971422 -0.033655713 0.089199365 0.043370613 -10.21547 0 453900 -10.21547 -10.21547 0.019981606 0.024242886 0.032729389 0.0029725447 -10.21547 0 454000 -10.215471 -10.215471 0.012807505 0.016150342 0.0088817541 0.013390419 -10.215471 0 454100 -10.215471 -10.215471 0.0033557769 0.001412976 0.0061079955 0.0025463591 -10.215471 0 454200 -10.215471 -10.215471 0.00011788454 0.00081117786 0.00082384146 -0.0012813657 -10.215471 0 454300 -10.215471 -10.215471 -3.5896863e-05 -2.395755e-05 -9.1229534e-05 7.4964959e-06 -10.215471 0 454400 -10.215471 -10.215471 3.6334129e-07 2.6924124e-07 1.3315686e-07 6.8762578e-07 -10.215471 0 454500 -10.215471 -10.215471 6.2525017e-09 1.7812493e-09 -1.4699499e-09 1.8446206e-08 -10.215471 0 454599 -10.215471 -10.215471 -1.3687858e-09 -1.4808171e-09 -1.2936359e-09 -1.3319044e-09 -10.215471 0 Loop time of 15.7527 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2154661773 -10.2154705516 -10.2154705516 Force two-norm initial, final = 0.00749718 6.37561e-12 Force max component initial, final = 0.00723251 3.88316e-12 Final line search alpha, max atom move = 1 3.88316e-12 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.438 | 15.438 | 15.438 | 0.0 | 98.00 Neigh | 0.0037792 | 0.0037792 | 0.0037792 | 0.0 | 0.02 Comm | 0.081812 | 0.081812 | 0.081812 | 0.0 | 0.52 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.2281 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454599 -10.215828 -10.215828 -0.7052612 0.3090497 -0.17013649 -2.2546968 -10.215828 0 454600 -10.215828 -10.215828 0.35399898 0.5672708 0.40634368 0.088382467 -10.215828 0 454700 -10.215831 -10.215831 -0.070441527 -0.024554735 -0.11464678 -0.072123062 -10.215831 0 454800 -10.215831 -10.215831 -0.0060378682 -0.065204521 0.035603238 0.011487678 -10.215831 0 454900 -10.215831 -10.215831 0.029206835 0.051861072 -0.0037513217 0.039510754 -10.215831 0 455000 -10.215831 -10.215831 0.0013881939 0.0010461488 0.0014785307 0.0016399023 -10.215831 0 455079 -10.215831 -10.215831 -0.00018113872 0.00029508407 -0.00071125952 -0.00012724071 -10.215831 0 Loop time of 8.99748 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2158275409 -10.2158308241 -10.2158308241 Force two-norm initial, final = 0.0061552 2.5087e-06 Force max component initial, final = 0.00591249 1.86508e-06 Final line search alpha, max atom move = 1 1.86508e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8138 | 8.8138 | 8.8138 | 0.0 | 97.96 Neigh | 0.0044138 | 0.0044138 | 0.0044138 | 0.0 | 0.05 Comm | 0.047068 | 0.047068 | 0.047068 | 0.0 | 0.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1314 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455079 -10.216958 -10.216958 -2.2825024 0.88177711 -0.55630154 -7.1729828 -10.216958 0 455100 -10.21698 -10.21698 -1.4532187 -1.3527577 -2.0879352 -0.91896309 -10.21698 0 455200 -10.216983 -10.216983 -0.12364531 -0.21208133 -0.10452095 -0.054333654 -10.216983 0 455300 -10.216983 -10.216983 0.047135385 0.044699537 0.02243895 0.074267669 -10.216983 0 455400 -10.216983 -10.216983 -0.0023614993 -0.019157807 0.03402887 -0.021955562 -10.216983 0 455500 -10.216983 -10.216983 -0.00022282083 -0.00015388892 -0.00061967467 0.00010510111 -10.216983 0 455580 -10.216983 -10.216983 -6.3255714e-05 2.2365917e-05 -0.00010774254 -0.00010439052 -10.216983 0 Loop time of 9.42706 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2169576655 -10.2169827034 -10.2169827034 Force two-norm initial, final = 0.0194111 4.16372e-07 Force max component initial, final = 0.0188091 2.82498e-07 Final line search alpha, max atom move = 1 2.82498e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2292 | 9.2292 | 9.2292 | 0.0 | 97.90 Neigh | 0.0090744 | 0.0090744 | 0.0090744 | 0.0 | 0.10 Comm | 0.049622 | 0.049622 | 0.049622 | 0.0 | 0.53 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.01 Other | | 0.1383 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139112 ave 139112 max 139112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139112 Ave neighs/atom = 1199.24 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455580 -10.218865 -10.218865 -3.8351446 1.3934469 -0.97511631 -11.923764 -10.218865 0 455600 -10.218925 -10.218925 -0.30191803 -0.92214543 0.18389917 -0.16750782 -10.218925 0 455700 -10.218934 -10.218934 0.053925427 0.093758716 -0.12760305 0.19562061 -10.218934 0 455800 -10.218934 -10.218934 -0.04734398 -0.095652212 -0.039056317 -0.0073234129 -10.218934 0 455900 -10.218934 -10.218934 -0.0026862212 -0.0037172482 -0.0097972374 0.0054558219 -10.218934 0 456000 -10.218934 -10.218934 0.0019253652 0.00074558458 0.0016889076 0.0033416033 -10.218934 0 456100 -10.218934 -10.218934 9.6434575e-05 7.7210773e-05 3.1692337e-05 0.00018040061 -10.218934 0 456200 -10.218934 -10.218934 5.3765842e-07 4.797218e-07 4.1574607e-07 7.1750739e-07 -10.218934 0 456300 -10.218934 -10.218934 9.2622021e-08 1.1493007e-07 8.3732635e-08 7.9203361e-08 -10.218934 0 456389 -10.218934 -10.218934 2.4885458e-09 -3.4149497e-09 -1.2162621e-09 1.2096849e-08 -10.218934 0 Loop time of 15.3118 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 = -10.218865034 -10.2189339063 -10.2189339063 Force two-norm initial, final = 0.0322399 3.37695e-11 Force max component initial, final = 0.0312635 3.17174e-11 Final line search alpha, max atom move = 1 3.17174e-11 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.989 | 14.989 | 14.989 | 0.0 | 97.89 Neigh | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.12 Comm | 0.080464 | 0.080464 | 0.080464 | 0.0 | 0.53 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.2228 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 456389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456389 -10.221558 -10.221558 -5.2991394 1.8837544 -1.3497402 -16.431433 -10.221558 0 456400 -10.221665 -10.221665 0.19584797 0.021422516 0.11040582 0.45571556 -10.221665 0 456500 -10.221689 -10.221689 -0.083826772 -0.64782353 -0.35966363 0.75600684 -10.221689 0 456600 -10.221691 -10.221691 0.035501444 -0.032374455 -0.034353821 0.17323261 -10.221691 0 456700 -10.221691 -10.221691 0.072700192 0.097354855 -0.040153753 0.16089947 -10.221691 0 456800 -10.221691 -10.221691 -0.0010604677 -0.0048028006 0.0075071105 -0.0058857129 -10.221691 0 456900 -10.221691 -10.221691 -0.0016944329 -0.0021183749 0.00070406725 -0.0036689909 -10.221691 0 457000 -10.221691 -10.221691 -0.00074170889 -0.0013025279 -0.00047474485 -0.00044785395 -10.221691 0 457095 -10.221691 -10.221691 -5.0380406e-08 -4.3656388e-08 -5.1431396e-08 -5.6053434e-08 -10.221691 0 Loop time of 13.5102 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2215578063 -10.2216910523 -10.2216910523 Force two-norm initial, final = 0.044418 1.26685e-08 Force max component initial, final = 0.043075 2.63869e-09 Final line search alpha, max atom move = 0.5 1.31935e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 97.84 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 0.17 Comm | 0.070908 | 0.070908 | 0.070908 | 0.0 | 0.52 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.1963 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139147 ave 139147 max 139147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139147 Ave neighs/atom = 1199.54 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 : 457095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457095 -10.225036 -10.225036 -6.744606 2.2462987 -1.7364966 -20.74362 -10.225036 0 457100 -10.22518 -10.22518 0.11181032 2.8417643 3.6901971 -6.1965305 -10.22518 0 457200 -10.225248 -10.225248 0.13753786 -0.086685007 0.14021592 0.35908267 -10.225248 0 457300 -10.225249 -10.225249 0.13794755 0.12835461 0.021750291 0.26373776 -10.225249 0 457400 -10.22525 -10.22525 0.07184466 -0.10714237 0.0062199429 0.31645641 -10.22525 0 457500 -10.225252 -10.225252 0.002260265 -0.0096130051 0.013904083 0.0024897168 -10.225252 0 457600 -10.225252 -10.225252 0.0018172063 0.0089291287 0.0026603576 -0.0061378673 -10.225252 0 457700 -10.225252 -10.225252 0.00043721672 0.0022608808 0.002812077 -0.0037613076 -10.225252 0 457800 -10.225252 -10.225252 -1.0364346e-06 7.4641553e-06 -1.1206533e-05 6.3307376e-07 -10.225252 0 457890 -10.225252 -10.225252 6.512319e-06 -1.2163965e-05 1.1472659e-05 2.0228263e-05 -10.225252 0 Loop time of 15.0412 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2250364708 -10.2252521707 -10.2252521707 Force two-norm initial, final = 0.0560375 9.69274e-08 Force max component initial, final = 0.0543665 5.30165e-08 Final line search alpha, max atom move = 0.5 2.65082e-08 Iterations, force evaluations = 795 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 97.85 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.17 Comm | 0.078933 | 0.078933 | 0.078933 | 0.0 | 0.52 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.2186 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139128 ave 139128 max 139128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139128 Ave neighs/atom = 1199.38 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 : 457890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457890 -10.229278 -10.229278 -8.0516022 2.5503122 -2.0978433 -24.607276 -10.229278 0 457900 -10.229527 -10.229527 -1.4548447 -0.57520059 -2.1031141 -1.6862194 -10.229527 0 458000 -10.229587 -10.229587 0.022783255 0.06045573 -0.030126788 0.038020823 -10.229587 0 458100 -10.229588 -10.229588 0.024501079 -0.030004523 0.066008843 0.037498916 -10.229588 0 458200 -10.229588 -10.229588 0.014641263 -0.007362257 0.008420172 0.042865873 -10.229588 0 458300 -10.229588 -10.229588 -0.0016805097 -0.00049120616 0.00038247028 -0.0049327931 -10.229588 0 458400 -10.229588 -10.229588 -0.0014834957 -0.0014462362 -0.00089065299 -0.0021135979 -10.229588 0 458500 -10.229588 -10.229588 -0.0013948412 -0.0016822845 -0.0018838907 -0.00061834861 -10.229588 0 458600 -10.229588 -10.229588 1.757049e-05 1.7109924e-05 1.2615266e-05 2.2986281e-05 -10.229588 0 458643 -10.229588 -10.229588 -3.8966229e-05 -2.242441e-05 -2.9663351e-05 -6.4810928e-05 -10.229588 0 Loop time of 14.4571 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2292780828 -10.2295877231 -10.2295877231 Force two-norm initial, final = 0.0664504 1.9619e-07 Force max component initial, final = 0.0644733 1.69814e-07 Final line search alpha, max atom move = 1 1.69814e-07 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 97.65 Neigh | 0.049463 | 0.049463 | 0.049463 | 0.0 | 0.34 Comm | 0.077475 | 0.077475 | 0.077475 | 0.0 | 0.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.01 Other | | 0.2112 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139243 ave 139243 max 139243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139243 Ave neighs/atom = 1200.37 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458643 -10.234209 -10.234209 -9.1334445 2.7514359 -2.4137019 -27.738068 -10.234209 0 458700 -10.234598 -10.234598 0.67784641 0.91919569 0.33803772 0.77630582 -10.234598 0 458800 -10.23461 -10.23461 -0.081568938 -0.10878625 0.0019829412 -0.1379035 -10.23461 0 458900 -10.23461 -10.23461 -0.16321248 -0.1179296 -0.12545593 -0.24625192 -10.23461 0 459000 -10.234611 -10.234611 0.032985557 0.24138659 0.037041325 -0.17947125 -10.234611 0 459100 -10.234611 -10.234611 0.0049410224 -0.00045570924 0.0078799684 0.007398808 -10.234611 0 459200 -10.234611 -10.234611 -0.0013832907 -0.001053621 -0.00034782057 -0.0027484307 -10.234611 0 459300 -10.234611 -10.234611 -0.0035220616 -0.0055237415 -0.0062683134 0.0012258702 -10.234611 0 459364 -10.234611 -10.234611 -2.0290151e-06 5.4285635e-05 -4.0341159e-05 -2.0031521e-05 -10.234611 0 Loop time of 13.5461 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2342087894 -10.2346111121 -10.2346111121 Force two-norm initial, final = 0.0748877 7.04673e-07 Force max component initial, final = 0.0726504 1.42114e-07 Final line search alpha, max atom move = 0.5 7.1057e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.237 | 13.237 | 13.237 | 0.0 | 97.72 Neigh | 0.037776 | 0.037776 | 0.037776 | 0.0 | 0.28 Comm | 0.07265 | 0.07265 | 0.07265 | 0.0 | 0.54 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.197 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139248 ave 139248 max 139248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139248 Ave neighs/atom = 1200.41 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 : 459364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459364 -10.239659 -10.239659 -9.8800516 2.78444 -2.6737783 -29.750817 -10.239659 0 459400 -10.240102 -10.240102 0.74987611 1.118294 -0.4077707 1.5391051 -10.240102 0 459500 -10.24013 -10.24013 -0.1005867 -0.11455013 -0.057079867 -0.1301301 -10.24013 0 459600 -10.24013 -10.24013 -0.025434551 -0.060741614 -0.041426426 0.025864386 -10.24013 0 459700 -10.24013 -10.24013 0.0075491332 -0.01375765 0.00564724 0.030757809 -10.24013 0 459800 -10.24013 -10.24013 -0.0037082878 -0.0032773593 -0.0022899546 -0.0055575495 -10.24013 0 459900 -10.24013 -10.24013 -0.000128472 -0.0001737203 -0.00041908171 0.00020738602 -10.24013 0 460000 -10.24013 -10.24013 -3.5412248e-06 -2.4284656e-06 1.354519e-06 -9.5497278e-06 -10.24013 0 460074 -10.24013 -10.24013 2.4771879e-09 6.0160229e-09 -8.1986321e-09 9.6141729e-09 -10.24013 0 Loop time of 13.282 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.239659007 -10.2401304485 -10.2401304485 Force two-norm initial, final = 0.080301 1.15691e-09 Force max component initial, final = 0.0778909 2.3777e-10 Final line search alpha, max atom move = 0.5 1.18885e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.972 | 12.972 | 12.972 | 0.0 | 97.66 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 0.34 Comm | 0.071403 | 0.071403 | 0.071403 | 0.0 | 0.54 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.1923 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 460074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460074 -10.245298 -10.245298 -9.9999029 2.6134954 -2.7627692 -29.850435 -10.245298 0 460100 -10.245735 -10.245735 -0.75450388 -0.58596718 -1.2026654 -0.4748791 -10.245735 0 460200 -10.24578 -10.24578 0.029695526 0.012713666 0.043068159 0.033304752 -10.24578 0 460300 -10.245781 -10.245781 -0.00043140046 -0.012168117 0.0072631249 0.003610791 -10.245781 0 460400 -10.245781 -10.245781 0.011530583 0.033416683 0.013299057 -0.012123993 -10.245781 0 460500 -10.245781 -10.245781 -0.024371242 -0.046375926 0.0078595154 -0.034597315 -10.245781 0 460600 -10.245781 -10.245781 -0.0035633072 -0.0069591511 0.0069656896 -0.01069646 -10.245781 0 460700 -10.245781 -10.245781 0.00011177309 9.9164559e-05 0.00018557295 5.0581767e-05 -10.245781 0 460800 -10.245781 -10.245781 -5.3845676e-05 -0.00017895382 5.0360895e-05 -3.2944104e-05 -10.245781 0 460835 -10.245781 -10.245781 1.3989722e-05 9.2708387e-06 4.7497058e-06 2.7948622e-05 -10.245781 0 Loop time of 14.3834 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 = -10.2452980615 -10.2457809604 -10.2457809604 Force two-norm initial, final = 0.0805546 8.3526e-08 Force max component initial, final = 0.0781187 7.31463e-08 Final line search alpha, max atom move = 1 7.31463e-08 Iterations, force evaluations = 761 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.04 | 14.04 | 14.04 | 0.0 | 97.61 Neigh | 0.05423 | 0.05423 | 0.05423 | 0.0 | 0.38 Comm | 0.077566 | 0.077566 | 0.077566 | 0.0 | 0.54 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.01 Other | | 0.2101 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139103 ave 139103 max 139103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139103 Ave neighs/atom = 1199.16 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 : 460835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460835 -10.250561 -10.250561 -9.143252 2.2685416 -2.6062511 -27.092046 -10.250561 0 460900 -10.250954 -10.250954 -0.033246092 -0.020769259 -0.15568707 0.076718051 -10.250954 0 461000 -10.250962 -10.250962 0.01654786 0.020183761 0.012215058 0.017244761 -10.250962 0 461100 -10.250963 -10.250963 0.0014018395 -0.0024207931 0.002191841 0.0044344706 -10.250963 0 461200 -10.250963 -10.250963 1.4861465e-05 -0.00074024729 -0.00064074367 0.0014255754 -10.250963 0 461300 -10.250963 -10.250963 -0.0013313293 -0.0016227218 -0.0022347454 -0.00013652059 -10.250963 0 461400 -10.250963 -10.250963 -8.8676051e-05 -1.984689e-05 -8.2366122e-05 -0.00016381514 -10.250963 0 461500 -10.250963 -10.250963 -7.1361506e-08 5.8780554e-07 2.7248092e-07 -1.074371e-06 -10.250963 0 461564 -10.250963 -10.250963 -2.7969008e-07 -5.9543874e-09 -3.4448567e-07 -4.886302e-07 -10.250963 0 Loop time of 13.7993 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2505606507 -10.2509625563 -10.2509625563 Force two-norm initial, final = 0.0731225 2.39431e-09 Force max component initial, final = 0.0708705 1.27831e-09 Final line search alpha, max atom move = 0.5 6.39155e-10 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 97.66 Neigh | 0.046754 | 0.046754 | 0.046754 | 0.0 | 0.34 Comm | 0.074654 | 0.074654 | 0.074654 | 0.0 | 0.54 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2007 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 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 : 461564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461564 -10.254622 -10.254622 -6.9517165 1.6618349 -2.0725244 -20.44446 -10.254622 0 461600 -10.254839 -10.254839 0.24125039 -0.27978507 0.47588603 0.5276502 -10.254839 0 461700 -10.254852 -10.254852 -0.011560494 -0.034388286 0.027432812 -0.027726006 -10.254852 0 461800 -10.254852 -10.254852 0.00095726742 0.0049907121 -0.0088077015 0.0066887917 -10.254852 0 461900 -10.254852 -10.254852 1.8064648e-05 6.8328018e-05 -7.460622e-05 6.0472146e-05 -10.254852 0 Loop time of 6.39154 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2546223878 -10.2548524863 -10.2548524863 Force two-norm initial, final = 0.0552148 1.02569e-06 Force max component initial, final = 0.0534615 2.73044e-07 Final line search alpha, max atom move = 0.5 1.36522e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2332 | 6.2332 | 6.2332 | 0.0 | 97.52 Neigh | 0.030226 | 0.030226 | 0.030226 | 0.0 | 0.47 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 0.54 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Other | | 0.09291 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139251 ave 139251 max 139251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139251 Ave neighs/atom = 1200.44 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461900 -10.256555 -10.256555 -3.2026685 0.89514524 -1.1033537 -9.3997971 -10.256555 0 462000 -10.256609 -10.256609 -0.069478228 0.075535455 -0.24862437 -0.035345775 -10.256609 0 462100 -10.256609 -10.256609 0.013358339 0.026454475 0.023740172 -0.01011963 -10.256609 0 462200 -10.256609 -10.256609 -0.007742901 -0.00071279463 -0.0040954614 -0.018420447 -10.256609 0 462300 -10.256609 -10.256609 0.0071830884 -0.0051181931 0.0081645881 0.01850287 -10.256609 0 462400 -10.256609 -10.256609 2.8765349e-05 3.1057301e-05 3.438449e-05 2.0854254e-05 -10.256609 0 462500 -10.256609 -10.256609 3.5941289e-05 6.2433322e-05 5.1037519e-05 -5.6469735e-06 -10.256609 0 462600 -10.256609 -10.256609 1.6726662e-07 2.1177417e-07 2.2316674e-07 6.6858944e-08 -10.256609 0 462606 -10.256609 -10.256609 -6.1461653e-10 -4.8922734e-09 9.4360667e-09 -6.3876429e-09 -10.256609 0 Loop time of 13.374 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2565546026 -10.2566089037 -10.2566089037 Force two-norm initial, final = 0.0255426 7.93433e-10 Force max component initial, final = 0.0245736 1.71875e-10 Final line search alpha, max atom move = 0.5 8.59373e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 97.86 Neigh | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.16 Comm | 0.069949 | 0.069949 | 0.069949 | 0.0 | 0.52 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.01 Other | | 0.1936 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139320 ave 139320 max 139320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139320 Ave neighs/atom = 1201.03 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 : 462606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462606 -10.255748 -10.255748 1.6033546 -0.044085881 0.18159071 4.672559 -10.255748 0 462700 -10.255767 -10.255767 -0.11567071 -0.12635371 -0.027878815 -0.19277959 -10.255767 0 462800 -10.255768 -10.255768 -0.19970003 -0.16196127 -0.21724143 -0.21989737 -10.255768 0 462900 -10.255768 -10.255768 -0.10501614 -0.085641407 -0.08222215 -0.14718485 -10.255768 0 463000 -10.255768 -10.255768 0.0062531942 -0.065880307 0.08160781 0.0030320795 -10.255768 0 463100 -10.255768 -10.255768 0.0043193591 -0.0049058445 -0.0065084723 0.024372394 -10.255768 0 463200 -10.255768 -10.255768 0.0022536501 0.012961278 -0.0075889853 0.0013886578 -10.255768 0 463300 -10.255768 -10.255768 0.0041303734 0.0059716616 0.019075022 -0.012655563 -10.255768 0 463400 -10.255768 -10.255768 -0.00034934096 -0.00021736873 -0.00040138392 -0.00042927022 -10.255768 0 463500 -10.255768 -10.255768 -1.1735018e-05 5.9741897e-05 3.8595362e-05 -0.00013354231 -10.255768 0 463569 -10.255768 -10.255768 2.5155414e-06 1.1897682e-06 8.9357271e-06 -2.5788709e-06 -10.255768 0 Loop time of 18.2231 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2557483142 -10.2557678781 -10.2557678781 Force two-norm initial, final = 0.0127669 2.50093e-08 Force max component initial, final = 0.0122139 2.33588e-08 Final line search alpha, max atom move = 1 2.33588e-08 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 97.95 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 0.06 Comm | 0.095112 | 0.095112 | 0.095112 | 0.0 | 0.52 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.2645 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139337 ave 139337 max 139337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139337 Ave neighs/atom = 1201.18 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 : 463569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463569 -10.252359 -10.252359 6.4103184 -1.0109985 1.494179 18.747775 -10.252359 0 463600 -10.252518 -10.252518 0.20179778 0.12232078 0.27547035 0.20760221 -10.252518 0 463700 -10.252532 -10.252532 -0.11987924 -0.18888329 -0.26365174 0.092897316 -10.252532 0 463800 -10.252532 -10.252532 -0.060592139 -0.053925408 -0.00067516285 -0.12717585 -10.252532 0 463900 -10.252532 -10.252532 0.0037493648 0.0032517204 0.0049241616 0.0030722125 -10.252532 0 464000 -10.252532 -10.252532 0.005374329 0.00686456 0.004228883 0.0050295439 -10.252532 0 464100 -10.252532 -10.252532 -0.001044703 -0.0024975133 -0.0010854415 0.00044884583 -10.252532 0 464158 -10.252532 -10.252532 6.8900386e-05 7.7237294e-05 6.9136375e-05 6.032749e-05 -10.252532 0 Loop time of 11.2006 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2523585245 -10.2525321198 -10.2525321198 Force two-norm initial, final = 0.0504869 3.32819e-07 Force max component initial, final = 0.0490087 2.01971e-07 Final line search alpha, max atom move = 1 2.01971e-07 Iterations, force evaluations = 589 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 97.89 Neigh | 0.014553 | 0.014553 | 0.014553 | 0.0 | 0.13 Comm | 0.05825 | 0.05825 | 0.05825 | 0.0 | 0.52 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.01 Other | | 0.1626 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139272 ave 139272 max 139272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139272 Ave neighs/atom = 1200.62 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464158 -10.247243 -10.247243 9.9434744 -1.9652971 2.4445957 29.351125 -10.247243 0 464200 -10.247625 -10.247625 -2.0540902 -0.44125991 -2.3665105 -3.3545001 -10.247625 0 464300 -10.247639 -10.247639 -0.0060750629 0.0014577856 -0.0029888843 -0.01669409 -10.247639 0 464400 -10.247639 -10.247639 0.0081417514 0.013685784 0.0068331671 0.0039063035 -10.247639 0 464500 -10.247639 -10.247639 3.8704971e-05 -0.0016598473 0.00082943859 0.00094652365 -10.247639 0 464513 -10.247639 -10.247639 1.1226287e-07 -2.3591687e-06 1.5365655e-06 1.1593917e-06 -10.247639 0 Loop time of 6.78789 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2472431389 -10.2476391127 -10.2476391127 Force two-norm initial, final = 0.0790656 1.83557e-07 Force max component initial, final = 0.0767438 4.07689e-08 Final line search alpha, max atom move = 0.5 2.03845e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6172 | 6.6172 | 6.6172 | 0.0 | 97.49 Neigh | 0.034795 | 0.034795 | 0.034795 | 0.0 | 0.51 Comm | 0.036735 | 0.036735 | 0.036735 | 0.0 | 0.54 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.09849 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139152 ave 139152 max 139152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139152 Ave neighs/atom = 1199.59 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 : 464513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464513 -10.241416 -10.241416 11.832598 -2.658148 2.9545273 35.201414 -10.241416 0 464600 -10.241956 -10.241956 -0.14455819 0.87456835 0.29372135 -1.6019643 -10.241956 0 464700 -10.241961 -10.241961 0.0024257669 0.041511134 -0.19814071 0.16390688 -10.241961 0 464800 -10.241961 -10.241961 0.0018959621 -0.010370607 0.025443933 -0.0093854395 -10.241961 0 464900 -10.241961 -10.241961 0.014007602 0.01379528 -0.013191801 0.041419326 -10.241961 0 465000 -10.241961 -10.241961 0.0011393309 0.00072616476 0.0020115488 0.00068027899 -10.241961 0 465100 -10.241961 -10.241961 -0.0010552551 0.00012985741 -1.345035e-05 -0.0032821724 -10.241961 0 465200 -10.241961 -10.241961 4.6583998e-05 -0.00038205017 0.00020604847 0.0003157537 -10.241961 0 465224 -10.241961 -10.241961 1.9598283e-06 -0.00022226459 9.6152797e-06 0.00021852879 -10.241961 0 Loop time of 13.5508 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2414158311 -10.2419607476 -10.2419607476 Force two-norm initial, final = 0.0948519 9.42462e-07 Force max component initial, final = 0.0920718 5.8167e-07 Final line search alpha, max atom move = 0.5 2.90835e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 97.61 Neigh | 0.053187 | 0.053187 | 0.053187 | 0.0 | 0.39 Comm | 0.07294 | 0.07294 | 0.07294 | 0.0 | 0.54 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.1962 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139072 ave 139072 max 139072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139072 Ave neighs/atom = 1198.9 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 : 465224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465224 -10.235627 -10.235627 12.156592 -3.0685433 3.0129651 36.525353 -10.235627 0 465300 -10.236191 -10.236191 -0.67768427 -2.7341419 -1.2611377 1.9622268 -10.236191 0 465400 -10.2362 -10.2362 -0.014303437 -0.043817692 0.053872562 -0.052965182 -10.2362 0 465500 -10.2362 -10.2362 -0.029903883 -0.018837008 -0.050252634 -0.020622007 -10.2362 0 465600 -10.2362 -10.2362 0.0044689281 -0.0043974976 0.012835821 0.004968461 -10.2362 0 465700 -10.2362 -10.2362 -0.0071132335 -0.0042319692 -0.0074889004 -0.009618831 -10.2362 0 465800 -10.2362 -10.2362 -0.0013996326 -0.0034779608 0.00014342427 -0.0008643611 -10.2362 0 465900 -10.2362 -10.2362 0.0001356613 0.0017117254 0.0001649382 -0.0014696797 -10.2362 0 466000 -10.2362 -10.2362 -2.8598335e-06 6.0048304e-05 7.4530284e-05 -0.00014315809 -10.2362 0 466100 -10.2362 -10.2362 -1.2534939e-05 -2.4156593e-05 -2.4951852e-05 1.1503628e-05 -10.2362 0 466200 -10.2362 -10.2362 7.8353653e-06 7.7340267e-06 7.463331e-06 8.3087381e-06 -10.2362 0 466281 -10.2362 -10.2362 7.4253559e-10 -1.9608524e-08 2.1984376e-08 -1.4824488e-10 -10.2362 0 Loop time of 20.0793 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2356266365 -10.2362003463 -10.2362003463 Force two-norm initial, final = 0.0984608 2.69039e-09 Force max component initial, final = 0.0955738 5.57435e-10 Final line search alpha, max atom move = 0.5 2.78718e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.641 | 19.641 | 19.641 | 0.0 | 97.82 Neigh | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.19 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.53 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.01 Other | | 0.2925 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 1198.48 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 : 466281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466281 -10.230301 -10.230301 11.465458 -3.1757764 2.816562 34.75559 -10.230301 0 466300 -10.230752 -10.230752 6.2662337 -1.0454871 13.873783 5.9704051 -10.230752 0 466400 -10.230812 -10.230812 0.16412086 0.41306809 0.10637804 -0.027083549 -10.230812 0 466500 -10.230813 -10.230813 0.052097808 0.28617592 -0.014903053 -0.11497944 -10.230813 0 466600 -10.230814 -10.230814 -0.089767597 -0.056859493 -0.15348109 -0.058962211 -10.230814 0 466700 -10.230815 -10.230815 -0.050744564 -0.038074588 -0.11478788 0.0006287762 -10.230815 0 466800 -10.230815 -10.230815 -0.003441278 0.013370739 0.0023595945 -0.026054168 -10.230815 0 466900 -10.230815 -10.230815 0.0097978429 0.0044273856 0.013594708 0.011371435 -10.230815 0 467000 -10.230815 -10.230815 -0.0026948444 0.00051890472 -0.0066377527 -0.0019656853 -10.230815 0 467076 -10.230815 -10.230815 -0.00016755019 -7.2974094e-06 -0.00050807594 1.2722765e-05 -10.230815 0 Loop time of 15.0556 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2303014424 -10.2308148869 -10.2308148869 Force two-norm initial, final = 0.0937257 1.62264e-06 Force max component initial, final = 0.0909826 1.33052e-06 Final line search alpha, max atom move = 1 1.33052e-06 Iterations, force evaluations = 795 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.726 | 14.726 | 14.726 | 0.0 | 97.81 Neigh | 0.03082 | 0.03082 | 0.03082 | 0.0 | 0.20 Comm | 0.079498 | 0.079498 | 0.079498 | 0.0 | 0.53 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.01 Other | | 0.2182 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139112 ave 139112 max 139112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139112 Ave neighs/atom = 1199.24 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 : 467076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467076 -10.225649 -10.225649 10.138198 -3.068335 2.4615426 31.021386 -10.225649 0 467100 -10.226017 -10.226017 1.1402916 2.9124508 -0.65042926 1.1588533 -10.226017 0 467200 -10.226058 -10.226058 -0.050914807 -0.045056379 -0.015896987 -0.091791055 -10.226058 0 467300 -10.226058 -10.226058 0.027107709 0.023798914 0.0061946089 0.051329603 -10.226058 0 467400 -10.226058 -10.226058 -2.6533495e-05 -0.00021954492 -0.00020208883 0.00034203326 -10.226058 0 467500 -10.226058 -10.226058 0.00012688225 0.00015869077 0.00015546341 6.649256e-05 -10.226058 0 467526 -10.226058 -10.226058 -0.0001148324 1.4295803e-05 0.00034822929 -0.0007070223 -10.226058 0 Loop time of 8.5919 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2256493714 -10.2260584189 -10.2260584189 Force two-norm initial, final = 0.0837011 2.0906e-06 Force max component initial, final = 0.0812417 1.85157e-06 Final line search alpha, max atom move = 1 1.85157e-06 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3706 | 8.3706 | 8.3706 | 0.0 | 97.42 Neigh | 0.050024 | 0.050024 | 0.050024 | 0.0 | 0.58 Comm | 0.046698 | 0.046698 | 0.046698 | 0.0 | 0.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.1238 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 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 : 467526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467526 -10.221757 -10.221757 8.552936 -2.7356637 2.0451947 26.349277 -10.221757 0 467600 -10.222048 -10.222048 -0.51579842 -0.37335598 -0.78309357 -0.39094571 -10.222048 0 467700 -10.22205 -10.22205 0.12724626 0.18201416 0.11659441 0.083130223 -10.22205 0 467800 -10.222051 -10.222051 0.073683688 0.11907514 0.072198066 0.029777863 -10.222051 0 467900 -10.222052 -10.222052 -0.048705107 0.34466864 -0.28047136 -0.2103126 -10.222052 0 468000 -10.222053 -10.222053 0.025529114 0.021032514 0.034387178 0.021167649 -10.222053 0 468100 -10.222053 -10.222053 0.0014525434 -0.0021846639 0.0035369021 0.0030053919 -10.222053 0 468200 -10.222053 -10.222053 -7.6948111e-05 -3.8284255e-05 -0.00013580557 -5.6754507e-05 -10.222053 0 468232 -10.222053 -10.222053 -3.7639867e-09 -6.4149466e-07 1.4429486e-06 -8.1274593e-07 -10.222053 0 Loop time of 13.1364 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2217568386 -10.2220528391 -10.2220528391 Force two-norm initial, final = 0.0711141 5.79375e-08 Force max component initial, final = 0.0690327 1.07144e-08 Final line search alpha, max atom move = 0.5 5.35719e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.84 | 12.84 | 12.84 | 0.0 | 97.74 Neigh | 0.033803 | 0.033803 | 0.033803 | 0.0 | 0.26 Comm | 0.070372 | 0.070372 | 0.070372 | 0.0 | 0.54 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.01 Other | | 0.1911 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 468232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468232 -10.218652 -10.218652 6.826655 -2.3043208 1.6058642 21.178422 -10.218652 0 468300 -10.218836 -10.218836 -0.12089619 -0.097084157 -0.49090787 0.22530346 -10.218836 0 468400 -10.218843 -10.218843 0.32588034 0.13532439 0.4937431 0.34857353 -10.218843 0 468500 -10.218844 -10.218844 0.041971813 0.19648259 -0.1837939 0.11322674 -10.218844 0 468600 -10.218845 -10.218845 0.07686699 -0.26031767 0.37393037 0.11698827 -10.218845 0 468700 -10.218845 -10.218845 -0.0038101001 -0.0045693002 -0.0034103183 -0.0034506819 -10.218845 0 468800 -10.218845 -10.218845 3.0553709e-06 0.00044189611 -0.00032237642 -0.00011035358 -10.218845 0 468900 -10.218845 -10.218845 7.1411192e-05 -2.9790232e-06 0.00010660545 0.00011060715 -10.218845 0 468938 -10.218845 -10.218845 -1.4351695e-07 -4.7974588e-07 -2.3090503e-08 7.2285526e-08 -10.218845 0 Loop time of 13.3254 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2186518124 -10.2188448771 -10.2188448771 Force two-norm initial, final = 0.0571798 1.16982e-07 Force max component initial, final = 0.0555042 3.84246e-08 Final line search alpha, max atom move = 0.5 1.92123e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 97.83 Neigh | 0.024752 | 0.024752 | 0.024752 | 0.0 | 0.19 Comm | 0.070305 | 0.070305 | 0.070305 | 0.0 | 0.53 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.01 Other | | 0.1935 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 468938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468938 -10.216333 -10.216333 5.0954361 -1.7457934 1.1949968 15.837105 -10.216333 0 469000 -10.216439 -10.216439 0.24746627 -0.17157525 0.6126905 0.30128356 -10.216439 0 469100 -10.216441 -10.216441 0.16720207 0.26495527 -0.049846298 0.28649725 -10.216441 0 469200 -10.216442 -10.216442 0.08701721 -0.060774731 0.21307778 0.10874858 -10.216442 0 469300 -10.216443 -10.216443 0.060854323 0.039037975 0.019889811 0.12363518 -10.216443 0 469400 -10.216443 -10.216443 -0.00063807084 0.00089055675 0.002976223 -0.0057809923 -10.216443 0 469500 -10.216443 -10.216443 -3.5452777e-05 4.426625e-05 -0.00028328391 0.00013265933 -10.216443 0 469600 -10.216443 -10.216443 0.00025326099 0.00032877921 3.0949243e-05 0.00040005453 -10.216443 0 469644 -10.216443 -10.216443 4.0207392e-08 -5.0845655e-07 7.1456931e-07 -8.549058e-08 -10.216443 0 Loop time of 13.37 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2163333748 -10.2164431666 -10.2164431666 Force two-norm initial, final = 0.0427683 1.17472e-07 Force max component initial, final = 0.0415172 2.11283e-08 Final line search alpha, max atom move = 0.5 1.05642e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.073 | 13.073 | 13.073 | 0.0 | 97.78 Neigh | 0.031082 | 0.031082 | 0.031082 | 0.0 | 0.23 Comm | 0.070681 | 0.070681 | 0.070681 | 0.0 | 0.53 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.1939 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139087 ave 139087 max 139087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139087 Ave neighs/atom = 1199.03 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 : 469644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469644 -10.214791 -10.214791 3.3641728 -1.2044252 0.78679415 10.51015 -10.214791 0 469700 -10.214837 -10.214837 -0.37603117 -0.40033322 -0.64161965 -0.086140626 -10.214837 0 469800 -10.214839 -10.214839 -0.13340358 -0.024293804 -0.17689462 -0.19902231 -10.214839 0 469900 -10.21484 -10.21484 -0.058495727 -0.10884134 -0.029567397 -0.037078443 -10.21484 0 470000 -10.21484 -10.21484 -0.036263037 -0.25084355 0.43543624 -0.29338181 -10.21484 0 470100 -10.21484 -10.21484 -0.0029694711 -0.0051783782 0.0020373158 -0.005767351 -10.21484 0 470200 -10.21484 -10.21484 -0.0013441561 -9.9235938e-05 0.0007682628 -0.0047014952 -10.21484 0 470300 -10.21484 -10.21484 -0.00033483718 0.00030228442 -8.1518172e-05 -0.0012252778 -10.21484 0 470375 -10.21484 -10.21484 1.8254622e-05 2.1769612e-05 1.4826715e-05 1.8167539e-05 -10.21484 0 Loop time of 13.6923 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2147907784 -10.2148404338 -10.2148404338 Force two-norm initial, final = 0.0284024 1.07849e-07 Force max component initial, final = 0.0275584 5.70905e-08 Final line search alpha, max atom move = 0.5 2.85453e-08 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 97.86 Neigh | 0.018152 | 0.018152 | 0.018152 | 0.0 | 0.13 Comm | 0.072515 | 0.072515 | 0.072515 | 0.0 | 0.53 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.2009 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139086 ave 139086 max 139086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139086 Ave neighs/atom = 1199.02 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470375 -10.214013 -10.214013 1.6957251 -0.59659537 0.39273195 5.2910388 -10.214013 0 470400 -10.214025 -10.214025 -0.18677494 -0.21544365 -0.3340088 -0.010872353 -10.214025 0 470500 -10.214027 -10.214027 -0.032281349 -0.045914537 -0.025768904 -0.025160606 -10.214027 0 470600 -10.214027 -10.214027 -0.0046286103 0.025877567 0.0091431422 -0.04890654 -10.214027 0 470700 -10.214027 -10.214027 -0.045886562 -0.050940342 -0.033100672 -0.053618673 -10.214027 0 470800 -10.214027 -10.214027 0.00058642205 0.00064419191 0.00036937018 0.00074570407 -10.214027 0 470900 -10.214027 -10.214027 0.0014227056 0.00199755 0.0027461272 -0.00047556022 -10.214027 0 471000 -10.214027 -10.214027 3.7947726e-06 1.2472546e-05 5.5651879e-06 -6.653416e-06 -10.214027 0 471059 -10.214027 -10.214027 -5.9251037e-07 -1.0672971e-05 -4.5055063e-06 1.3400947e-05 -10.214027 0 Loop time of 12.9946 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2140134441 -10.2140269325 -10.2140269325 Force two-norm initial, final = 0.0143115 4.6704e-08 Force max component initial, final = 0.0138755 3.51433e-08 Final line search alpha, max atom move = 1 3.51433e-08 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 97.93 Neigh | 0.0090921 | 0.0090921 | 0.0090921 | 0.0 | 0.07 Comm | 0.067618 | 0.067618 | 0.067618 | 0.0 | 0.52 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.01 Other | | 0.1906 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471059 -10.213995 -10.213995 0.070889013 -0.0023770205 0.020271031 0.19477303 -10.213995 0 471100 -10.213996 -10.213996 0.027855841 0.041381283 0.022564142 0.019622098 -10.213996 0 471200 -10.213996 -10.213996 0.014101041 0.047285278 -0.038686248 0.033704093 -10.213996 0 471300 -10.213996 -10.213996 -0.017440979 -0.0074027341 -0.029526184 -0.01539402 -10.213996 0 471400 -10.213996 -10.213996 -0.0002246923 0.0016319949 -0.00095663866 -0.0013494332 -10.213996 0 471409 -10.213996 -10.213996 0.00039894436 6.7757908e-05 -0.00012932033 0.0012583955 -10.213996 0 Loop time of 6.66633 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.213995347 -10.2139962788 -10.2139962788 Force two-norm initial, final = 0.000926338 3.66092e-06 Force max component initial, final = 0.00051082 3.30032e-06 Final line search alpha, max atom move = 1 3.30032e-06 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5341 | 6.5341 | 6.5341 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.52 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.01 Other | | 0.09715 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139070 ave 139070 max 139070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139070 Ave neighs/atom = 1198.88 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471409 -10.214737 -10.214737 -1.4923212 0.578714 -0.32921089 -4.7264667 -10.214737 0 471500 -10.214748 -10.214748 0.035811964 0.037538457 0.008930372 0.060967063 -10.214748 0 471600 -10.214748 -10.214748 -0.00029740977 0.00059235501 -0.011890046 0.010405462 -10.214748 0 471700 -10.214748 -10.214748 -6.9388449e-05 0.00030759672 -0.0013094569 0.00079369487 -10.214748 0 471747 -10.214748 -10.214748 -2.3438288e-05 3.6431212e-05 -3.2964687e-05 -7.3781388e-05 -10.214748 0 Loop time of 6.3742 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2147365987 -10.2147479515 -10.2147479515 Force two-norm initial, final = 0.0127978 3.39651e-07 Force max component initial, final = 0.0123959 1.93503e-07 Final line search alpha, max atom move = 1 1.93503e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.238 | 6.238 | 6.238 | 0.0 | 97.86 Neigh | 0.009094 | 0.009094 | 0.009094 | 0.0 | 0.14 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 0.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Other | | 0.09293 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139109 ave 139109 max 139109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139109 Ave neighs/atom = 1199.22 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471747 -10.216244 -10.216244 -3.071808 1.1055525 -0.7189157 -9.6020608 -10.216244 0 471800 -10.216286 -10.216286 0.018058686 0.49813399 -1.0857781 0.64182019 -10.216286 0 471900 -10.216288 -10.216288 0.15543124 0.27899756 0.12054719 0.066748956 -10.216288 0 472000 -10.216288 -10.216288 0.033810539 0.042705554 0.094318334 -0.03559227 -10.216288 0 472100 -10.216288 -10.216288 0.12250314 0.14214167 0.26761793 -0.042250182 -10.216288 0 472200 -10.216288 -10.216288 -0.0074774696 -0.01134035 -0.0098485025 -0.0012435565 -10.216288 0 472300 -10.216288 -10.216288 -0.00078268989 0.008841487 0.0089293103 -0.020118867 -10.216288 0 472400 -10.216288 -10.216288 0.00038902471 0.0001417618 0.00033330578 0.00069200655 -10.216288 0 472477 -10.216288 -10.216288 -4.8725312e-07 1.4737285e-05 8.9122382e-06 -2.5111282e-05 -10.216288 0 Loop time of 13.9325 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2162441736 -10.216288434 -10.216288434 Force two-norm initial, final = 0.0259454 1.84563e-07 Force max component initial, final = 0.0251811 6.58538e-08 Final line search alpha, max atom move = 0.5 3.29269e-08 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 97.92 Neigh | 0.012142 | 0.012142 | 0.012142 | 0.0 | 0.09 Comm | 0.073116 | 0.073116 | 0.073116 | 0.0 | 0.52 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.2036 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139119 ave 139119 max 139119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139119 Ave neighs/atom = 1199.3 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472477 -10.218529 -10.218529 -4.5393677 1.623761 -1.0477945 -14.194069 -10.218529 0 472500 -10.21862 -10.21862 0.093712627 0.07399272 0.007226219 0.19991894 -10.21862 0 472600 -10.218627 -10.218627 -0.044732729 0.0069456111 -0.06105768 -0.080086118 -10.218627 0 472700 -10.218627 -10.218627 -0.010951518 -0.0086526098 -0.040576808 0.016374865 -10.218627 0 472800 -10.218627 -10.218627 0.0028682306 0.0035569912 0.0019030082 0.0031446923 -10.218627 0 472855 -10.218627 -10.218627 1.1260249e-05 1.4345201e-05 1.7568569e-05 1.8669765e-06 -10.218627 0 Loop time of 7.18121 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2185287421 -10.2186272123 -10.2186272123 Force two-norm initial, final = 0.0383474 8.54321e-07 Force max component initial, final = 0.0372184 2.32371e-07 Final line search alpha, max atom move = 0.5 1.16186e-07 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0266 | 7.0266 | 7.0266 | 0.0 | 97.85 Neigh | 0.012105 | 0.012105 | 0.012105 | 0.0 | 0.17 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 0.53 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Other | | 0.1038 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 472855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472855 -10.221599 -10.221599 -6.004818 2.0364009 -1.3989432 -18.651912 -10.221599 0 472900 -10.221765 -10.221765 0.29145791 0.19706072 0.47561084 0.20170217 -10.221765 0 473000 -10.221772 -10.221772 -0.064655214 -0.019849954 -0.11568175 -0.058433938 -10.221772 0 473100 -10.221772 -10.221772 0.036476023 0.077061138 -0.0017169558 0.034083886 -10.221772 0 473200 -10.221772 -10.221772 -0.021501049 0.0060633796 -0.05073258 -0.019833947 -10.221772 0 473300 -10.221772 -10.221772 0.0012768164 0.0016234935 0.0019113218 0.00029563393 -10.221772 0 473400 -10.221772 -10.221772 -0.00019681407 -0.00019403714 -0.00017150255 -0.00022490251 -10.221772 0 473500 -10.221772 -10.221772 5.5376006e-06 -2.4695211e-06 -5.9692183e-05 7.8774506e-05 -10.221772 0 473560 -10.221772 -10.221772 -2.1897446e-07 8.1432635e-07 -1.0013484e-06 -4.6990135e-07 -10.221772 0 Loop time of 13.0758 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2215992559 -10.2217718282 -10.2217718282 Force two-norm initial, final = 0.0503617 4.31742e-09 Force max component initial, final = 0.0488973 2.62447e-09 Final line search alpha, max atom move = 0.5 1.31223e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.787 | 12.787 | 12.787 | 0.0 | 97.79 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 0.21 Comm | 0.069819 | 0.069819 | 0.069819 | 0.0 | 0.53 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.1899 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473560 -10.225452 -10.225452 -7.423335 2.3132186 -1.7516827 -22.831541 -10.225452 0 473600 -10.225698 -10.225698 -0.54072889 -1.8930363 1.2904921 -1.0196424 -10.225698 0 473700 -10.22571 -10.22571 0.20739763 0.27115644 -0.23141675 0.5824532 -10.22571 0 473800 -10.225713 -10.225713 0.10599816 0.32212386 0.048677868 -0.05280726 -10.225713 0 473900 -10.225714 -10.225714 0.058109434 -0.13003002 0.17097927 0.13337905 -10.225714 0 474000 -10.225715 -10.225715 -0.03232114 -0.12337121 -0.062089558 0.088497344 -10.225715 0 474100 -10.225715 -10.225715 0.047493418 0.043029376 0.04506593 0.054384949 -10.225715 0 474200 -10.225715 -10.225715 -0.0090516935 -0.017386224 0.0077682599 -0.017537117 -10.225715 0 474300 -10.225715 -10.225715 0.00037452297 0.00038748741 -0.00029509132 0.0010311728 -10.225715 0 474388 -10.225715 -10.225715 0.0013945123 0.0011485363 0.0025899857 0.00044501503 -10.225715 0 Loop time of 15.9328 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2254521003 -10.2257151667 -10.2257151667 Force two-norm initial, final = 0.0616004 7.52771e-06 Force max component initial, final = 0.0598383 6.78598e-06 Final line search alpha, max atom move = 1 6.78598e-06 Iterations, force evaluations = 828 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 97.73 Neigh | 0.044354 | 0.044354 | 0.044354 | 0.0 | 0.28 Comm | 0.084648 | 0.084648 | 0.084648 | 0.0 | 0.53 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.01 Other | | 0.2313 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474388 -10.230054 -10.230054 -8.6676556 2.5321768 -2.0615145 -26.473629 -10.230054 0 474400 -10.230346 -10.230346 -0.71193545 -3.8138714 3.0989864 -1.4209213 -10.230346 0 474500 -10.230414 -10.230414 -0.329673 -0.16096083 -0.76990787 -0.058150285 -10.230414 0 474600 -10.230415 -10.230415 0.018304044 0.096073312 0.034174348 -0.075335528 -10.230415 0 474700 -10.230415 -10.230415 0.005637974 0.0095177569 0.020238776 -0.012842611 -10.230415 0 474800 -10.230415 -10.230415 -0.003659638 -0.022286896 -0.0062677617 0.017575744 -10.230415 0 474900 -10.230415 -10.230415 0.00091790298 0.0010990171 0.00068802908 0.00096666271 -10.230415 0 475000 -10.230415 -10.230415 4.2353854e-06 -5.8106166e-06 1.9209692e-05 -6.9291881e-07 -10.230415 0 475075 -10.230415 -10.230415 -4.4395974e-06 1.1457656e-06 -9.0713441e-06 -5.3932136e-06 -10.230415 0 Loop time of 12.9317 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2300537786 -10.2304150244 -10.2304150244 Force two-norm initial, final = 0.0713958 2.96686e-08 Force max component initial, final = 0.0693607 2.37588e-08 Final line search alpha, max atom move = 1 2.37588e-08 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.614 | 12.614 | 12.614 | 0.0 | 97.54 Neigh | 0.05636 | 0.05636 | 0.05636 | 0.0 | 0.44 Comm | 0.070657 | 0.070657 | 0.070657 | 0.0 | 0.55 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.01 Other | | 0.1897 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139262 ave 139262 max 139262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139262 Ave neighs/atom = 1200.53 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 : 475075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475075 -10.235306 -10.235306 -9.6661436 2.6408184 -2.3403545 -29.298895 -10.235306 0 475100 -10.235705 -10.235705 -1.0631037 0.32907624 -0.058215659 -3.4601718 -10.235705 0 475200 -10.235754 -10.235754 -0.53843573 -0.19368224 -0.60508128 -0.81654366 -10.235754 0 475300 -10.235755 -10.235755 -0.1533814 -0.16446514 -0.24494569 -0.050733384 -10.235755 0 475400 -10.235757 -10.235757 0.066578457 0.012569271 0.18940678 -0.002240683 -10.235757 0 475500 -10.235757 -10.235757 0.070921393 -0.023438335 0.073896496 0.16230602 -10.235757 0 475600 -10.235757 -10.235757 0.013502446 -0.0088965899 0.031944531 0.017459398 -10.235757 0 475700 -10.235757 -10.235757 0.018129186 0.044503922 0.005008586 0.0048750508 -10.235757 0 475800 -10.235757 -10.235757 -0.0029933977 -0.00096655373 0.0034222275 -0.011435867 -10.235757 0 475900 -10.235757 -10.235757 1.2953408e-05 0.00062294903 0.0016927134 -0.0022768022 -10.235757 0 476000 -10.235757 -10.235757 3.0319282e-06 3.086081e-05 3.514304e-05 -5.6908065e-05 -10.235757 0 476100 -10.235757 -10.235757 3.0667851e-06 2.4037527e-05 1.4419471e-05 -2.9256643e-05 -10.235757 0 476134 -10.235757 -10.235757 -2.3033352e-08 -1.7816043e-08 -3.0378151e-08 -2.0905862e-08 -10.235757 0 Loop time of 19.5459 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2353055511 -10.2357572919 -10.2357572919 Force two-norm initial, final = 0.0789901 6.78709e-10 Force max component initial, final = 0.0767333 1.84921e-10 Final line search alpha, max atom move = 0.5 9.24603e-11 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.096 | 19.096 | 19.096 | 0.0 | 97.70 Neigh | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.30 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.54 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.2842 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139163 ave 139163 max 139163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139163 Ave neighs/atom = 1199.68 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 : 476134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476134 -10.240994 -10.240994 -10.215092 2.5468757 -2.4676861 -30.724464 -10.240994 0 476200 -10.241483 -10.241483 -0.38014709 -0.88447047 0.04819378 -0.30416459 -10.241483 0 476300 -10.241501 -10.241501 -0.02809657 -0.13394721 0.049435237 0.00022226065 -10.241501 0 476400 -10.241501 -10.241501 -0.014388075 -0.017218653 -0.016313185 -0.0096323884 -10.241501 0 476500 -10.241501 -10.241501 0.0064292471 0.0051392879 0.0046262783 0.0095221751 -10.241501 0 476600 -10.241501 -10.241501 -0.0049857247 -0.0026329357 -0.0029923653 -0.0093318732 -10.241501 0 476653 -10.241501 -10.241501 0.00015859226 9.7071313e-05 0.00010071659 0.00027798888 -10.241501 0 Loop time of 12.6385 on 1 procs for 519 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 = -10.2409942966 -10.2415011328 -10.2415011328 Force two-norm initial, final = 0.0827943 8.8566e-07 Force max component initial, final = 0.0804329 7.2778e-07 Final line search alpha, max atom move = 1 7.2778e-07 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 97.28 Neigh | 0.084187 | 0.084187 | 0.084187 | 0.0 | 0.67 Comm | 0.059466 | 0.059466 | 0.059466 | 0.0 | 0.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.1995 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139101 ave 139101 max 139101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139101 Ave neighs/atom = 1199.15 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 : 476653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476653 -10.246718 -10.246718 -10.070796 2.2355385 -2.4540335 -29.993894 -10.246718 0 476700 -10.247186 -10.247186 -0.6175296 -1.6190703 -0.51607206 0.28255355 -10.247186 0 476800 -10.247202 -10.247202 0.12830406 -0.24382245 0.42631824 0.20241639 -10.247202 0 476900 -10.247205 -10.247205 -0.027567201 -0.083894746 -0.2435352 0.24472834 -10.247205 0 477000 -10.247207 -10.247207 -0.15318517 -0.31604814 -0.18146785 0.037960466 -10.247207 0 477100 -10.247208 -10.247208 -0.021767683 -0.017518576 -0.01511249 -0.032671983 -10.247208 0 477200 -10.247208 -10.247208 0.0089246641 0.0060887399 0.01167607 0.0090091825 -10.247208 0 477300 -10.247208 -10.247208 0.00022978373 0.00031757134 0.00068278352 -0.00031100367 -10.247208 0 477371 -10.247208 -10.247208 -2.2199263e-06 3.1691386e-05 -2.9660287e-05 -8.6908778e-06 -10.247208 0 Loop time of 16.3845 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2467180663 -10.2472083035 -10.2472083035 Force two-norm initial, final = 0.0807916 1.75228e-07 Force max component initial, final = 0.0784862 8.28821e-08 Final line search alpha, max atom move = 0.5 4.14411e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.985 | 15.985 | 15.985 | 0.0 | 97.56 Neigh | 0.074903 | 0.074903 | 0.074903 | 0.0 | 0.46 Comm | 0.085394 | 0.085394 | 0.085394 | 0.0 | 0.52 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.2375 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139139 ave 139139 max 139139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139139 Ave neighs/atom = 1199.47 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 : 477371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477371 -10.251822 -10.251822 -8.8213556 1.6902276 -2.1280718 -26.026223 -10.251822 0 477400 -10.252155 -10.252155 -2.0658159 -0.697668 -6.2678889 0.7681092 -10.252155 0 477500 -10.252193 -10.252193 -0.02012056 -0.020911113 -0.0019827821 -0.037467786 -10.252193 0 477600 -10.252194 -10.252194 0.002457464 -0.0079499417 0.0088402245 0.0064821092 -10.252194 0 477700 -10.252194 -10.252194 0.00050791576 0.0040422582 -0.0047971677 0.0022786568 -10.252194 0 477800 -10.252194 -10.252194 0.00054924896 0.0010250905 0.00043345552 0.00018920091 -10.252194 0 477900 -10.252194 -10.252194 2.7584172e-05 0.0002974605 1.6165373e-05 -0.00023087336 -10.252194 0 478000 -10.252194 -10.252194 -8.740605e-07 -1.9118775e-07 -5.1602769e-07 -1.9149661e-06 -10.252194 0 478077 -10.252194 -10.252194 -6.4339722e-11 -3.9593358e-10 3.231112e-10 -1.2019679e-10 -10.252194 0 Loop time of 15.2871 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2518218235 -10.2521937049 -10.2521937049 Force two-norm initial, final = 0.0700727 9.84109e-11 Force max component initial, final = 0.0680756 2.36169e-11 Final line search alpha, max atom move = 0.5 1.18085e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.924 | 14.924 | 14.924 | 0.0 | 97.63 Neigh | 0.058717 | 0.058717 | 0.058717 | 0.0 | 0.38 Comm | 0.080018 | 0.080018 | 0.080018 | 0.0 | 0.52 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.2225 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139195 ave 139195 max 139195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139195 Ave neighs/atom = 1199.96 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 : 478077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478077 -10.255414 -10.255414 -6.0959028 0.97370533 -1.4062996 -17.855114 -10.255414 0 478100 -10.255573 -10.255573 -1.5911392 -1.9705939 -0.36646695 -2.4363567 -10.255573 0 478200 -10.255591 -10.255591 -0.12035002 -0.10358485 -0.21004468 -0.047420516 -10.255591 0 478300 -10.255591 -10.255591 -0.059995476 -0.09268368 -0.074626179 -0.012676571 -10.255591 0 478400 -10.255591 -10.255591 -0.0059927054 0.0097284098 -0.0085470534 -0.019159472 -10.255591 0 478500 -10.255591 -10.255591 -0.0049353637 -0.0064476357 -0.003979601 -0.0043788545 -10.255591 0 478600 -10.255591 -10.255591 0.00018935806 -0.00089191574 9.9937702e-05 0.0013600522 -10.255591 0 478700 -10.255591 -10.255591 6.7325872e-05 6.0512948e-05 0.0001108527 3.0611973e-05 -10.255591 0 478783 -10.255591 -10.255591 -6.2367454e-10 1.1973038e-08 -1.7740322e-08 3.8962595e-09 -10.255591 0 Loop time of 15.884 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2554138048 -10.2555912579 -10.2555912579 Force two-norm initial, final = 0.0480673 3.3885e-09 Force max component initial, final = 0.0466865 7.80944e-10 Final line search alpha, max atom move = 0.5 3.90472e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.516 | 15.516 | 15.516 | 0.0 | 97.68 Neigh | 0.054359 | 0.054359 | 0.054359 | 0.0 | 0.34 Comm | 0.081382 | 0.081382 | 0.081382 | 0.0 | 0.51 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.01 Other | | 0.2311 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139340 ave 139340 max 139340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139340 Ave neighs/atom = 1201.21 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 : 478783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478783 -10.256612 -10.256612 -1.9269123 0.063391648 -0.25687255 -5.587256 -10.256612 0 478800 -10.256633 -10.256633 0.066397063 0.32674599 0.31083186 -0.43838666 -10.256633 0 478900 -10.256637 -10.256637 -0.045577989 -0.09511612 -0.017047396 -0.02457045 -10.256637 0 479000 -10.256637 -10.256637 -0.049580954 -0.022405847 -0.071430633 -0.054906382 -10.256637 0 479100 -10.256637 -10.256637 -0.017706138 -0.010249369 -0.023187898 -0.019681148 -10.256637 0 479200 -10.256637 -10.256637 0.0020441287 0.022703433 -0.0076373123 -0.0089337346 -10.256637 0 479300 -10.256637 -10.256637 -0.0018036136 0.013824121 -0.0047241665 -0.014510795 -10.256637 0 479400 -10.256637 -10.256637 -0.0056181067 -0.0058243136 -0.022455181 0.011425174 -10.256637 0 479500 -10.256637 -10.256637 0.01273383 0.0055657605 0.0081814586 0.024454271 -10.256637 0 479600 -10.256637 -10.256637 -0.0012020977 -0.0063048665 -0.0041123115 0.0068108849 -10.256637 0 479700 -10.256637 -10.256637 -0.0014887768 -0.0021241942 -0.0033345222 0.00099238603 -10.256637 0 479800 -10.256637 -10.256637 0.0013051559 0.0014328608 0.0016412952 0.00084131173 -10.256637 0 479806 -10.256637 -10.256637 -0.00055095327 -0.00056235118 -0.0006122513 -0.00047825733 -10.256637 0 Loop time of 22.0144 on 1 procs for 1023 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 = -10.2566124404 -10.2566371419 -10.2566371419 Force two-norm initial, final = 0.0151611 2.5491e-06 Force max component initial, final = 0.0146059 1.60041e-06 Final line search alpha, max atom move = 1 1.60041e-06 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 98.04 Neigh | 0.004987 | 0.004987 | 0.004987 | 0.0 | 0.02 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.50 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.3154 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139373 ave 139373 max 139373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139373 Ave neighs/atom = 1201.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479806 -10.25503 -10.25503 2.9970669 -0.90878246 1.0882616 8.8117216 -10.25503 0 479900 -10.255076 -10.255076 0.057293149 0.12023932 0.0088202111 0.042819921 -10.255076 0 480000 -10.255076 -10.255076 -8.4831975e-05 -0.010471915 -0.0064564301 0.016673849 -10.255076 0 480100 -10.255076 -10.255076 0.012968281 0.0086747372 0.0007971426 0.029432963 -10.255076 0 480200 -10.255076 -10.255076 -3.9671622e-05 4.3477288e-05 1.0783835e-05 -0.00017327599 -10.255076 0 480300 -10.255076 -10.255076 -5.8210225e-05 -8.3792285e-05 -6.8597836e-05 -2.2240555e-05 -10.255076 0 480400 -10.255076 -10.255076 2.1418496e-06 4.3249763e-07 8.4730803e-07 5.1457432e-06 -10.255076 0 480500 -10.255076 -10.255076 4.8044938e-08 5.2949297e-08 6.0647848e-08 3.053767e-08 -10.255076 0 480600 -10.255076 -10.255076 -5.6936953e-09 3.4432118e-08 4.1154978e-08 -9.2668182e-08 -10.255076 0 480700 -10.255076 -10.255076 6.7756719e-10 -6.9027155e-10 -8.0889855e-10 3.5318717e-09 -10.255076 0 480709 -10.255076 -10.255076 -8.4004366e-11 2.4661667e-11 4.9915253e-11 -3.2659002e-10 -10.255076 0 Loop time of 26.5828 on 1 procs for 903 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2550297427 -10.2550763214 -10.2550763214 Force two-norm initial, final = 0.0240169 1.27291e-12 Force max component initial, final = 0.0230334 8.53666e-13 Final line search alpha, max atom move = 1 8.53666e-13 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.996 | 25.996 | 25.996 | 0.0 | 97.79 Neigh | 0.024337 | 0.024337 | 0.024337 | 0.0 | 0.09 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.58 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.01 Other | | 0.4061 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 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 : 480709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480709 -10.251094 -10.251094 7.4571403 -1.8547069 2.2827528 21.943375 -10.251094 0 480800 -10.251326 -10.251326 -0.094136533 0.39522685 -0.25889513 -0.41874132 -10.251326 0 480900 -10.251326 -10.251326 -0.032430589 0.012935152 -0.0014556949 -0.10877122 -10.251326 0 481000 -10.251326 -10.251326 -0.0079714846 -0.048851274 -0.046657491 0.071594311 -10.251326 0 481100 -10.251326 -10.251326 0.02878062 0.054580303 -0.043630182 0.075391738 -10.251326 0 481200 -10.251326 -10.251326 0.027274707 0.050422012 0.037629397 -0.006227288 -10.251326 0 481300 -10.251327 -10.251327 -0.00087472213 -0.00099942074 -0.00085461625 -0.00077012941 -10.251327 0 481400 -10.251327 -10.251327 0.00039668151 0.0003898248 0.00021634437 0.00058387535 -10.251327 0 481413 -10.251327 -10.251327 1.673612e-05 -0.00014333564 4.4838781e-05 0.00014870522 -10.251327 0 Loop time of 18.5643 on 1 procs for 704 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2510944725 -10.2513265038 -10.2513265038 Force two-norm initial, final = 0.0593155 6.72655e-07 Force max component initial, final = 0.0573649 3.88724e-07 Final line search alpha, max atom move = 1 3.88724e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 97.65 Neigh | 0.073439 | 0.073439 | 0.073439 | 0.0 | 0.40 Comm | 0.085616 | 0.085616 | 0.085616 | 0.0 | 0.46 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.01 Other | | 0.2752 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139213 ave 139213 max 139213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139213 Ave neighs/atom = 1200.11 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 : 481413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481413 -10.245781 -10.245781 10.439411 -2.6484801 3.0403064 30.926408 -10.245781 0 481500 -10.246211 -10.246211 0.03903427 0.12587442 0.26411257 -0.27288417 -10.246211 0 481600 -10.246215 -10.246215 0.0098249121 0.034338378 0.0015423397 -0.006405981 -10.246215 0 481700 -10.246215 -10.246215 0.021519787 0.038281011 -0.050555187 0.076833536 -10.246215 0 481800 -10.246215 -10.246215 -0.0027650233 -0.00069289844 -0.0025955634 -0.0050066081 -10.246215 0 481900 -10.246215 -10.246215 3.0261503e-05 0.00011082654 -8.7237698e-05 6.7195667e-05 -10.246215 0 482000 -10.246215 -10.246215 -4.4250071e-05 -8.395277e-05 -0.00027857924 0.0002297818 -10.246215 0 482044 -10.246215 -10.246215 2.3812271e-05 2.746705e-05 2.3803477e-05 2.0166285e-05 -10.246215 0 Loop time of 16.3392 on 1 procs for 631 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2457806516 -10.2462148654 -10.2462148654 Force two-norm initial, final = 0.083519 2.43773e-07 Force max component initial, final = 0.0808693 7.18597e-08 Final line search alpha, max atom move = 0.5 3.59299e-08 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.894 | 15.894 | 15.894 | 0.0 | 97.28 Neigh | 0.097138 | 0.097138 | 0.097138 | 0.0 | 0.59 Comm | 0.096662 | 0.096662 | 0.096662 | 0.0 | 0.59 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.01 Other | | 0.2502 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 482044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482044 -10.240037 -10.240037 11.789732 -3.1208342 3.3476634 35.142367 -10.240037 0 482100 -10.240557 -10.240557 -0.26747356 -1.0209617 0.11201745 0.10652355 -10.240557 0 482200 -10.240574 -10.240574 -0.44271016 -0.47825193 -0.51430606 -0.33557249 -10.240574 0 482300 -10.240576 -10.240576 0.086897668 -0.027712495 -0.061964037 0.35036954 -10.240576 0 482400 -10.240576 -10.240576 -0.010497954 -0.049189825 0.023845545 -0.0061495835 -10.240576 0 482500 -10.240577 -10.240577 0.0021770071 0.0068577054 0.023198998 -0.023525682 -10.240577 0 482572 -10.240577 -10.240577 0.0010618369 0.00049332261 0.00082216457 0.0018700234 -10.240577 0 Loop time of 16.1198 on 1 procs for 528 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 = -10.2400368243 -10.2405765127 -10.2405765127 Force two-norm initial, final = 0.0948741 6.98085e-06 Force max component initial, final = 0.0919264 4.89135e-06 Final line search alpha, max atom move = 1 4.89135e-06 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.721 | 15.721 | 15.721 | 0.0 | 97.53 Neigh | 0.07661 | 0.07661 | 0.07661 | 0.0 | 0.48 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.63 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.01 Other | | 0.2192 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 482572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482572 -10.237354 -10.237354 6.2513065 1.4168278 -1.215261 18.552353 -10.237354 0 482600 -10.237499 -10.237499 -0.27270401 -0.50889587 -0.57300248 0.26378633 -10.237499 0 482700 -10.23751 -10.23751 0.13281579 0.17927703 0.46733313 -0.24816278 -10.23751 0 482800 -10.23751 -10.23751 0.11720625 0.18321427 0.13176294 0.036641534 -10.23751 0 482900 -10.23751 -10.23751 7.6306698e-05 0.020020246 -0.050662352 0.030871026 -10.23751 0 483000 -10.23751 -10.23751 0.0013684814 0.00073443768 0.0014933835 0.0018776229 -10.23751 0 483100 -10.23751 -10.23751 -0.0044029456 -0.010377268 -0.0010617163 -0.0017698527 -10.23751 0 483200 -10.23751 -10.23751 -0.00010034649 -5.3620153e-05 -0.00020023932 -4.7179998e-05 -10.23751 0 483265 -10.23751 -10.23751 -0.00032892858 -0.00018806862 -0.00070550535 -9.3211772e-05 -10.23751 0 Loop time of 21.155 on 1 procs for 693 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 = -10.2373541191 -10.2375103731 -10.2375103731 Force two-norm initial, final = 0.0499242 1.92949e-06 Force max component initial, final = 0.0485498 1.84673e-06 Final line search alpha, max atom move = 1 1.84673e-06 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 97.84 Neigh | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.13 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.57 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.01 Other | | 0.3088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 483265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483265 -10.231267 -10.231267 12.098097 -2.9726217 2.661076 36.605838 -10.231267 0 483300 -10.231801 -10.231801 -0.53422342 0.47974751 -2.9993245 0.91690669 -10.231801 0 483400 -10.231836 -10.231836 -0.038569892 -0.11102583 -0.048048698 0.043364852 -10.231836 0 483500 -10.231836 -10.231836 0.0038401328 -0.00091077465 -0.022992447 0.03542362 -10.231836 0 483600 -10.231836 -10.231836 0.016746085 0.018155939 0.012247898 0.019834419 -10.231836 0 483700 -10.231836 -10.231836 -0.0016954003 -0.0059147347 0.0028500599 -0.0020215261 -10.231836 0 483800 -10.231836 -10.231836 -0.011064038 -0.0086290452 -0.015270858 -0.0092922126 -10.231836 0 483900 -10.231836 -10.231836 0.0001140719 0.0001923264 -0.00049770183 0.00064759112 -10.231836 0 483982 -10.231836 -10.231836 -4.308812e-07 -1.9125328e-05 8.8923518e-06 8.9403325e-06 -10.231836 0 Loop time of 18.5921 on 1 procs for 717 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2312674969 -10.2318360579 -10.2318360579 Force two-norm initial, final = 0.0985763 3.41443e-07 Force max component initial, final = 0.0958165 8.1036e-08 Final line search alpha, max atom move = 0.5 4.0518e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 97.48 Neigh | 0.079625 | 0.079625 | 0.079625 | 0.0 | 0.43 Comm | 0.082355 | 0.082355 | 0.082355 | 0.0 | 0.44 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.306 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 1199.84 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 : 483982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483982 -10.226261 -10.226261 10.920631 -3.0143799 2.3900675 33.386205 -10.226261 0 484000 -10.226662 -10.226662 0.55208568 -0.23440601 0.057212108 1.8334509 -10.226662 0 484100 -10.226729 -10.226729 -0.24116098 -0.29796085 0.16779991 -0.59332201 -10.226729 0 484200 -10.226731 -10.226731 0.05133334 -0.14666843 0.37470737 -0.074038924 -10.226731 0 484300 -10.226732 -10.226732 -0.0026032999 -0.1695143 -0.01837006 0.18007446 -10.226732 0 484400 -10.226732 -10.226732 0.0086306143 -0.021232486 -0.0012018837 0.048326213 -10.226732 0 484500 -10.226732 -10.226732 0.00055656829 -0.0018705918 0.0030266536 0.00051364306 -10.226732 0 484600 -10.226732 -10.226732 0.001231976 9.0429452e-05 -0.0034697431 0.0070752416 -10.226732 0 484700 -10.226732 -10.226732 -0.00037105168 -0.0025150206 0.0017027136 -0.00030084804 -10.226732 0 484800 -10.226732 -10.226732 -0.00019946671 -3.9541982e-05 -0.00033872857 -0.00022012956 -10.226732 0 484900 -10.226732 -10.226732 0.00013473432 0.0001638824 9.8954605e-05 0.00014136595 -10.226732 0 484943 -10.226732 -10.226732 -0.0001922051 -0.00031500335 -6.5299711e-05 -0.00019631224 -10.226732 0 Loop time of 30.1959 on 1 procs for 961 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2262608193 -10.2267317566 -10.2267317566 Force two-norm initial, final = 0.0899604 9.92226e-07 Force max component initial, final = 0.0874278 8.253e-07 Final line search alpha, max atom move = 1 8.253e-07 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.417 | 29.417 | 29.417 | 0.0 | 97.42 Neigh | 0.050361 | 0.050361 | 0.050361 | 0.0 | 0.17 Comm | 0.25385 | 0.25385 | 0.25385 | 0.0 | 0.84 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.473 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139150 ave 139150 max 139150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139150 Ave neighs/atom = 1199.57 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 : 484943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484943 -10.222 -10.222 9.377756 -2.8099158 2.0411574 28.902026 -10.222 0 485000 -10.222343 -10.222343 0.46719439 -0.05104438 1.2869306 0.16569691 -10.222343 0 485100 -10.222353 -10.222353 0.17531076 0.083188885 0.25693612 0.18580727 -10.222353 0 485200 -10.222353 -10.222353 0.088032255 0.085631971 -0.058916349 0.23738114 -10.222353 0 485300 -10.222354 -10.222354 -0.018679918 0.020912775 -0.039637092 -0.037315436 -10.222354 0 485400 -10.222354 -10.222354 -0.0021393612 -0.010611321 -0.0017600091 0.0059532463 -10.222354 0 485500 -10.222354 -10.222354 -0.00072840108 0.00011298067 -0.001726941 -0.00057124288 -10.222354 0 485600 -10.222354 -10.222354 -2.8030156e-06 -5.061418e-06 2.7473959e-06 -6.0950247e-06 -10.222354 0 485649 -10.222354 -10.222354 9.1149226e-10 3.2945494e-08 -1.3904922e-08 -1.6306096e-08 -10.222354 0 Loop time of 21.2886 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2219996322 -10.2223535782 -10.2223535782 Force two-norm initial, final = 0.0779183 3.53289e-09 Force max component initial, final = 0.0757165 7.90251e-10 Final line search alpha, max atom move = 0.5 3.95126e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.806 | 20.806 | 20.806 | 0.0 | 97.73 Neigh | 0.056339 | 0.056339 | 0.056339 | 0.0 | 0.26 Comm | 0.089078 | 0.089078 | 0.089078 | 0.0 | 0.42 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.3357 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485649 -10.218523 -10.218523 7.6850419 -2.4444651 1.6567897 23.842801 -10.218523 0 485700 -10.21876 -10.21876 -0.0092087335 0.40622026 1.5210295 -1.9548759 -10.21876 0 485800 -10.218764 -10.218764 -0.083799559 -0.25919599 0.013191118 -0.0053938084 -10.218764 0 485900 -10.218765 -10.218765 0.20238388 0.18271006 0.18020198 0.24423959 -10.218765 0 486000 -10.218765 -10.218765 -0.021179001 -0.0082022656 -0.027133754 -0.028200984 -10.218765 0 486100 -10.218766 -10.218766 -3.0046696e-05 6.8673024e-05 -0.0011652204 0.0010064073 -10.218766 0 486200 -10.218766 -10.218766 0.00013926106 0.00010722647 0.00020880268 0.00010175402 -10.218766 0 486300 -10.218766 -10.218766 -1.9876805e-06 1.8898802e-06 -4.206083e-07 -7.4323136e-06 -10.218766 0 486400 -10.218766 -10.218766 -1.1634211e-08 -2.0663864e-08 -1.82428e-08 4.0040305e-09 -10.218766 0 486500 -10.218766 -10.218766 6.899431e-09 2.4880749e-09 9.8510598e-09 8.3591584e-09 -10.218766 0 486508 -10.218766 -10.218766 -1.8883512e-08 -3.392614e-08 -1.3421065e-08 -9.303329e-09 -10.218766 0 Loop time of 26.9109 on 1 procs for 859 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 = -10.2185232734 -10.2187656048 -10.2187656048 Force two-norm initial, final = 0.0643027 1.00974e-10 Force max component initial, final = 0.0624854 8.89423e-11 Final line search alpha, max atom move = 1 8.89423e-11 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.36 | 26.36 | 26.36 | 0.0 | 97.95 Neigh | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.08 Comm | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.57 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.01 Other | | 0.3728 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139127 ave 139127 max 139127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139127 Ave neighs/atom = 1199.37 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 : 486508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486508 -10.215836 -10.215836 5.9247232 -1.9723582 1.2626623 18.483866 -10.215836 0 486600 -10.215983 -10.215983 -0.043165127 -0.013367479 -0.22818896 0.11206106 -10.215983 0 486700 -10.215984 -10.215984 0.085646202 0.078215572 0.061193385 0.11752965 -10.215984 0 486800 -10.215984 -10.215984 -0.019358897 -0.063151278 -0.0079379856 0.013012574 -10.215984 0 486900 -10.215984 -10.215984 -0.00023432417 -0.0045538379 -0.0031573697 0.007008235 -10.215984 0 487000 -10.215984 -10.215984 -0.00064946361 -0.0023681794 -0.00041593913 0.00083572774 -10.215984 0 487100 -10.215984 -10.215984 -6.3006069e-06 -7.4097086e-06 1.2282591e-06 -1.2720371e-05 -10.215984 0 487200 -10.215984 -10.215984 -4.8410533e-07 -1.7250804e-06 2.3452287e-06 -2.0724643e-06 -10.215984 0 487210 -10.215984 -10.215984 -2.092267e-07 -3.7816162e-07 4.9928935e-08 -2.9944743e-07 -10.215984 0 Loop time of 21.0578 on 1 procs for 702 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 = -10.2158357663 -10.2159836869 -10.2159836869 Force two-norm initial, final = 0.0498717 1.41234e-09 Force max component initial, final = 0.0484561 9.91635e-10 Final line search alpha, max atom move = 1 9.91635e-10 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.568 | 20.568 | 20.568 | 0.0 | 97.67 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.18 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.58 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.3278 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139048 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 1198.69 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487210 -10.213926 -10.213926 4.1771152 -1.4634999 0.88498803 13.109857 -10.213926 0 487300 -10.214001 -10.214001 0.019308745 -0.21066291 0.36800003 -0.099410882 -10.214001 0 487400 -10.214002 -10.214002 -0.11040293 -0.1278327 0.021146459 -0.22452254 -10.214002 0 487500 -10.214002 -10.214002 -0.039967822 -0.071121137 -0.051715507 0.0029331778 -10.214002 0 487600 -10.214002 -10.214002 -0.0076733314 -0.0064467944 -0.015061269 -0.0015119312 -10.214002 0 487700 -10.214002 -10.214002 -0.0028454528 -0.0051295147 0.00090035122 -0.004307195 -10.214002 0 487800 -10.214002 -10.214002 -0.001292879 0.00032947745 -0.0042704162 6.2301943e-05 -10.214002 0 487900 -10.214002 -10.214002 -0.0020993896 -0.0042258811 0.00088144459 -0.0029537324 -10.214002 0 487916 -10.214002 -10.214002 -1.4342687e-06 -6.0636266e-06 6.6818772e-08 1.6940017e-06 -10.214002 0 Loop time of 22.478 on 1 procs for 706 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2139260509 -10.2140021287 -10.2140021287 Force two-norm initial, final = 0.0353952 6.45977e-07 Force max component initial, final = 0.0343764 1.30238e-07 Final line search alpha, max atom move = 0.5 6.51189e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.997 | 21.997 | 21.997 | 0.0 | 97.86 Neigh | 0.05083 | 0.05083 | 0.05083 | 0.0 | 0.23 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.46 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.01 Other | | 0.3261 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487916 -10.21278 -10.21278 2.5188648 -0.85896618 0.54653539 7.8690252 -10.21278 0 488000 -10.212808 -10.212808 0.071299349 0.12540973 0.27183937 -0.18335105 -10.212808 0 488100 -10.212809 -10.212809 0.093813501 0.14795526 0.031646976 0.10183827 -10.212809 0 488200 -10.212809 -10.212809 0.028617266 0.0011499969 0.027284373 0.057417428 -10.212809 0 488300 -10.212809 -10.212809 -0.032366531 -0.031569847 -0.065599078 6.9331805e-05 -10.212809 0 488400 -10.212809 -10.212809 0.00027164485 0.00092449762 0.00014759314 -0.00025715621 -10.212809 0 488500 -10.212809 -10.212809 0.00018836381 -0.0011134769 5.0307534e-05 0.0016282608 -10.212809 0 488600 -10.212809 -10.212809 -0.00036230339 -0.00050906588 -7.5101019e-05 -0.00050274328 -10.212809 0 488633 -10.212809 -10.212809 -1.6658721e-08 -4.2212549e-07 -1.9087412e-06 2.2808905e-06 -10.212809 0 Loop time of 23.1718 on 1 procs for 717 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2127804672 -10.2128087756 -10.2128087756 Force two-norm initial, final = 0.02125 4.2734e-08 Force max component initial, final = 0.0206377 9.43364e-09 Final line search alpha, max atom move = 0.5 4.71682e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.667 | 22.667 | 22.667 | 0.0 | 97.82 Neigh | 0.014206 | 0.014206 | 0.014206 | 0.0 | 0.06 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.47 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.3804 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139054 ave 139054 max 139054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139054 Ave neighs/atom = 1198.74 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 : 488633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488633 -10.21239 -10.21239 0.84318739 -0.30807113 0.16834787 2.6692854 -10.21239 0 488700 -10.212394 -10.212394 0.16351522 0.27752909 0.20955826 0.0034583012 -10.212394 0 488800 -10.212394 -10.212394 -0.002499642 0.0074623306 -0.022441683 0.0074804261 -10.212394 0 488900 -10.212394 -10.212394 -0.013429772 -0.0060073914 -0.0099940171 -0.024287907 -10.212394 0 489000 -10.212394 -10.212394 0.0092294144 0.0142447 0.0064416226 0.0070019206 -10.212394 0 489100 -10.212394 -10.212394 0.0046838465 0.0043603823 0.0037992638 0.0058918934 -10.212394 0 489200 -10.212394 -10.212394 8.7151551e-06 -1.2876068e-06 1.1598458e-05 1.5834614e-05 -10.212394 0 489300 -10.212394 -10.212394 1.7119767e-07 1.2718631e-08 -1.0317313e-07 6.040475e-07 -10.212394 0 489340 -10.212394 -10.212394 -2.1261393e-09 -1.9525212e-09 -2.3198449e-09 -2.106052e-09 -10.212394 0 Loop time of 18.8861 on 1 procs for 707 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2123897446 -10.2123939468 -10.2123939468 Force two-norm initial, final = 0.00725101 1.86779e-11 Force max component initial, final = 0.00700135 6.085e-12 Final line search alpha, max atom move = 0.5 3.0425e-12 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.477 | 18.477 | 18.477 | 0.0 | 97.84 Neigh | 0.0045772 | 0.0045772 | 0.0045772 | 0.0 | 0.02 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.64 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.01 Other | | 0.2826 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 1198.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489340 -10.212751 -10.212751 -0.69942961 0.30755259 -0.12762814 -2.2782133 -10.212751 0 489400 -10.212754 -10.212754 -0.15466471 -0.087189879 -0.13041832 -0.24638591 -10.212754 0 489500 -10.212754 -10.212754 -0.049476772 -0.10430861 -0.0013002013 -0.042821503 -10.212754 0 489600 -10.212754 -10.212754 0.003002403 -0.029145942 0.0058141453 0.032339006 -10.212754 0 489700 -10.212754 -10.212754 -0.0014672864 0.018716639 -0.027802242 0.004683744 -10.212754 0 489800 -10.212754 -10.212754 -0.0013986141 0.0012770007 -0.0033704088 -0.0021024341 -10.212754 0 489900 -10.212754 -10.212754 0.00024868414 0.00029511466 0.00024376951 0.00020716824 -10.212754 0 490000 -10.212754 -10.212754 -9.6967502e-07 5.8673958e-07 -1.9517614e-06 -1.5440033e-06 -10.212754 0 490100 -10.212754 -10.212754 -1.1559487e-07 7.3197359e-08 2.9207883e-07 -7.120608e-07 -10.212754 0 490149 -10.212754 -10.212754 6.8513128e-10 -3.6003962e-10 -4.6821283e-09 7.0975618e-09 -10.212754 0 Loop time of 20.6481 on 1 procs for 809 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 = -10.2127505056 -10.2127538284 -10.2127538284 Force two-norm initial, final = 0.00620925 4.41757e-11 Force max component initial, final = 0.00597582 1.86171e-11 Final line search alpha, max atom move = 1 1.86171e-11 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.179 | 20.179 | 20.179 | 0.0 | 97.73 Neigh | 0.0038128 | 0.0038128 | 0.0038128 | 0.0 | 0.02 Comm | 0.094091 | 0.094091 | 0.094091 | 0.0 | 0.46 Output | 0.016025 | 0.016025 | 0.016025 | 0.0 | 0.08 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.3535 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490149 -10.213867 -10.213867 -2.2926848 0.81702818 -0.4937108 -7.2013719 -10.213867 0 490200 -10.213891 -10.213891 -0.066193639 -0.17030752 -0.17433552 0.14606211 -10.213891 0 490300 -10.213892 -10.213892 0.01506239 0.00059882397 0.012511 0.032077347 -10.213892 0 490400 -10.213892 -10.213892 0.0096507135 -0.0079065151 -0.011533001 0.048391657 -10.213892 0 490500 -10.213892 -10.213892 0.0040974516 -0.0021923429 0.0030798532 0.011404845 -10.213892 0 490600 -10.213892 -10.213892 -0.0015853137 -0.0030772936 6.7018003e-05 -0.0017456655 -10.213892 0 490700 -10.213892 -10.213892 -0.00026650856 0.00011096361 -0.00069242125 -0.00021806804 -10.213892 0 490800 -10.213892 -10.213892 -1.2429305e-05 -2.4116974e-05 2.9645721e-07 -1.3467399e-05 -10.213892 0 490853 -10.213892 -10.213892 -9.1463248e-07 2.4321849e-06 -4.5272225e-06 -6.4885989e-07 -10.213892 0 Loop time of 23.2928 on 1 procs for 704 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2138665888 -10.2138916321 -10.2138916321 Force two-norm initial, final = 0.0194537 3.49828e-08 Force max component initial, final = 0.0188888 1.18735e-08 Final line search alpha, max atom move = 0.5 5.93677e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.828 | 22.828 | 22.828 | 0.0 | 98.00 Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.10 Comm | 0.089033 | 0.089033 | 0.089033 | 0.0 | 0.38 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.00 Other | | 0.351 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139037 ave 139037 max 139037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139037 Ave neighs/atom = 1198.59 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490853 -10.215748 -10.215748 -3.8049899 1.3227928 -0.79690006 -11.940862 -10.215748 0 490900 -10.215814 -10.215814 -0.19116964 -0.046102919 -0.79627066 0.26886466 -10.215814 0 491000 -10.215817 -10.215817 0.030928772 0.029555384 0.028961224 0.034269707 -10.215817 0 491100 -10.215817 -10.215817 0.0032958411 -0.0067841331 0.0046976424 0.011974014 -10.215817 0 491200 -10.215817 -10.215817 -0.00028655136 -0.00028430989 -0.00025920624 -0.00031613794 -10.215817 0 491300 -10.215817 -10.215817 0.00132149 0.0011788822 0.001250715 0.001534873 -10.215817 0 491400 -10.215817 -10.215817 7.7293549e-05 7.184313e-05 7.2549007e-05 8.748851e-05 -10.215817 0 491432 -10.215817 -10.215817 -1.1435345e-05 -1.9394401e-05 -2.0095344e-05 5.1837105e-06 -10.215817 0 Loop time of 18.3747 on 1 procs for 579 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2157483211 -10.2158169763 -10.2158169763 Force two-norm initial, final = 0.0322302 8.27944e-08 Force max component initial, final = 0.031317 5.26953e-08 Final line search alpha, max atom move = 1 5.26953e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 97.52 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 0.12 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 0.58 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.01 Other | | 0.3236 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139096 ave 139096 max 139096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139096 Ave neighs/atom = 1199.1 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 : 491432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491432 -10.218409 -10.218409 -5.2636247 1.7807606 -1.1173777 -16.454257 -10.218409 0 491500 -10.21854 -10.21854 0.23325438 0.24733112 0.17321008 0.27922194 -10.21854 0 491600 -10.218542 -10.218542 -0.040484426 -0.039192323 -0.073418369 -0.008842586 -10.218542 0 491700 -10.218542 -10.218542 -0.0014342616 0.017895619 0.0051710246 -0.027369428 -10.218542 0 491800 -10.218542 -10.218542 -0.025777084 -0.021206202 -0.038491266 -0.017633784 -10.218542 0 491900 -10.218542 -10.218542 -0.0093804344 -0.0040828844 -0.012082297 -0.011976121 -10.218542 0 492000 -10.218542 -10.218542 -0.00010435033 -7.2114636e-05 -0.00017374701 -6.7189353e-05 -10.218542 0 492100 -10.218542 -10.218542 2.5695119e-07 -6.4201747e-07 -2.8011967e-07 1.6929907e-06 -10.218542 0 492138 -10.218542 -10.218542 -1.8170641e-09 -1.5736254e-08 3.4860946e-08 -2.4575884e-08 -10.218542 0 Loop time of 19.5714 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2184086385 -10.2185417253 -10.2185417253 Force two-norm initial, final = 0.0444055 5.35477e-09 Force max component initial, final = 0.0431467 1.23592e-09 Final line search alpha, max atom move = 0.5 6.17961e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.172 | 19.172 | 19.172 | 0.0 | 97.96 Neigh | 0.033302 | 0.033302 | 0.033302 | 0.0 | 0.17 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.54 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.2599 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492138 -10.221856 -10.221856 -6.7115661 2.1143112 -1.4332962 -20.815713 -10.221856 0 492200 -10.22206 -10.22206 -0.83904178 -0.36186682 -0.88808962 -1.2671689 -10.22206 0 492300 -10.222068 -10.222068 0.71146025 0.1344283 0.41489981 1.5850527 -10.222068 0 492400 -10.222071 -10.222071 0.023142646 0.04931173 0.22570411 -0.20558791 -10.222071 0 492500 -10.222072 -10.222072 -0.022007116 -0.020342328 -0.028708218 -0.016970803 -10.222072 0 492600 -10.222072 -10.222072 -0.0254357 0.026452749 -0.019978832 -0.082781017 -10.222072 0 492700 -10.222072 -10.222072 -0.010788288 0.022028785 -0.02302073 -0.031372918 -10.222072 0 492800 -10.222072 -10.222072 -0.0020812206 0.0028056877 -0.0015410053 -0.0075083442 -10.222072 0 492864 -10.222072 -10.222072 -1.587968e-05 -6.2179603e-05 -7.728845e-06 2.2269407e-05 -10.222072 0 Loop time of 22.7467 on 1 procs for 726 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2218557825 -10.2220722785 -10.2220722785 Force two-norm initial, final = 0.0561366 8.1189e-07 Force max component initial, final = 0.0545703 1.64895e-07 Final line search alpha, max atom move = 0.5 8.24473e-08 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.25 | 22.25 | 22.25 | 0.0 | 97.82 Neigh | 0.061315 | 0.061315 | 0.061315 | 0.0 | 0.27 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.45 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.3326 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139145 ave 139145 max 139145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139145 Ave neighs/atom = 1199.53 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492864 -10.226081 -10.226081 -8.0806435 2.3508294 -1.7427689 -24.849991 -10.226081 0 492900 -10.226359 -10.226359 -0.85150106 -1.0269889 0.23685818 -1.7643725 -10.226359 0 493000 -10.226386 -10.226386 -0.59875171 0.26792374 -0.60537491 -1.458804 -10.226386 0 493100 -10.226393 -10.226393 -0.17419895 -0.55261646 -0.021333614 0.051353235 -10.226393 0 493200 -10.226395 -10.226395 0.12014671 0.24916389 0.16300196 -0.05172573 -10.226395 0 493300 -10.226395 -10.226395 -0.03695382 -0.13491481 -0.0018668293 0.025920182 -10.226395 0 493400 -10.226395 -10.226395 0.0011906953 -0.017394612 0.039311061 -0.018344362 -10.226395 0 493500 -10.226395 -10.226395 -0.0016246597 -0.029678654 -0.0047154535 0.029520128 -10.226395 0 493600 -10.226395 -10.226395 0.0050030708 0.0042266274 0.010863094 -8.0509044e-05 -10.226395 0 493700 -10.226395 -10.226395 4.3407525e-05 4.6075594e-05 -4.7322839e-06 8.8879263e-05 -10.226395 0 493800 -10.226395 -10.226395 -3.6123992e-06 -5.9464677e-06 -8.8198278e-06 3.9290978e-06 -10.226395 0 493900 -10.226395 -10.226395 -5.6677692e-08 -4.2519049e-08 -2.2353724e-08 -1.051603e-07 -10.226395 0 493919 -10.226395 -10.226395 3.2179308e-09 9.2588862e-09 7.3194745e-09 -6.9245683e-09 -10.226395 0 Loop time of 31.3253 on 1 procs for 1055 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2260811386 -10.2263950831 -10.2263950831 Force two-norm initial, final = 0.0669725 1.4752e-10 Force max component initial, final = 0.0651267 3.32491e-11 Final line search alpha, max atom move = 0.5 1.66246e-11 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.606 | 30.606 | 30.606 | 0.0 | 97.70 Neigh | 0.093556 | 0.093556 | 0.093556 | 0.0 | 0.30 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.52 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.01 Other | | 0.4606 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139178 ave 139178 max 139178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139178 Ave neighs/atom = 1199.81 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493919 -10.231036 -10.231036 -9.2457114 2.4891864 -1.999993 -28.226328 -10.231036 0 494000 -10.231437 -10.231437 0.014531199 0.44496745 0.31070671 -0.71208056 -10.231437 0 494100 -10.231444 -10.231444 0.083582331 -0.45337613 0.30862586 0.39549726 -10.231444 0 494200 -10.231447 -10.231447 -0.14895273 -0.39023031 -0.41977145 0.36314358 -10.231447 0 494300 -10.23145 -10.23145 -0.11122121 -0.17516545 -0.046924757 -0.11157343 -10.23145 0 494400 -10.231451 -10.231451 -0.0052686991 -0.087016214 -0.043498055 0.11470817 -10.231451 0 494500 -10.231451 -10.231451 0.0036586502 0.011983653 0.0092578292 -0.010265532 -10.231451 0 494600 -10.231451 -10.231451 -0.0021437211 -0.0064093227 -0.0030164065 0.002994566 -10.231451 0 494700 -10.231451 -10.231451 -0.0026246852 -0.0037549847 -0.0040202708 -9.8800192e-05 -10.231451 0 494800 -10.231451 -10.231451 -6.0386817e-05 -0.00015273103 4.8402653e-05 -7.6832073e-05 -10.231451 0 494900 -10.231451 -10.231451 8.2790397e-05 -0.00033396509 0.00056655914 1.5777139e-05 -10.231451 0 494976 -10.231451 -10.231451 5.1435416e-10 -6.7105194e-09 1.6851952e-08 -8.5983697e-09 -10.231451 0 Loop time of 31.0397 on 1 procs for 1057 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2310359711 -10.2314505943 -10.2314505943 Force two-norm initial, final = 0.0760376 7.42646e-09 Force max component initial, final = 0.0739485 1.45606e-09 Final line search alpha, max atom move = 0.5 7.28032e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.309 | 30.309 | 30.309 | 0.0 | 97.65 Neigh | 0.049411 | 0.049411 | 0.049411 | 0.0 | 0.16 Comm | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.58 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.07 Other | | 0.4787 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 494976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494976 -10.236592 -10.236592 -10.123965 2.4642898 -2.162721 -30.673465 -10.236592 0 495000 -10.237037 -10.237037 7.1382798 8.0047052 8.9724206 4.4377136 -10.237037 0 495100 -10.237088 -10.237088 -0.18183898 -0.64760394 -0.26819179 0.37027879 -10.237088 0 495200 -10.237091 -10.237091 -0.10215676 -0.18589055 -0.31778634 0.1972066 -10.237091 0 495300 -10.237092 -10.237092 0.056315993 0.099905628 -0.010973324 0.080015675 -10.237092 0 495400 -10.237092 -10.237092 -0.0062180659 -0.014406223 0.029747436 -0.03399541 -10.237092 0 495500 -10.237092 -10.237092 0.01987358 0.027552614 -0.0025187445 0.034586869 -10.237092 0 495600 -10.237092 -10.237092 -0.023075123 -0.01729314 -0.031301367 -0.020630862 -10.237092 0 495700 -10.237092 -10.237092 0.0018142354 -0.0029292402 -0.014839961 0.023211907 -10.237092 0 495800 -10.237092 -10.237092 4.6499108e-05 -0.0001327067 5.0219032e-05 0.00022198499 -10.237092 0 495812 -10.237092 -10.237092 -1.037167e-05 3.0080423e-06 2.3512548e-06 -3.6474306e-05 -10.237092 0 Loop time of 23.086 on 1 procs for 836 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2365923537 -10.2370917083 -10.2370917083 Force two-norm initial, final = 0.082577 1.18319e-07 Force max component initial, final = 0.0803266 9.55217e-08 Final line search alpha, max atom move = 0.5 4.77608e-08 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.525 | 22.525 | 22.525 | 0.0 | 97.57 Neigh | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.27 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.64 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.01 Other | | 0.3492 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138973 ave 138973 max 138973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138973 Ave neighs/atom = 1198.04 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 : 495812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495812 -10.242484 -10.242484 -10.492346 2.2294808 -2.2373507 -31.469169 -10.242484 0 495900 -10.243019 -10.243019 -0.54465892 -0.61521543 -0.42877196 -0.58998939 -10.243019 0 496000 -10.24302 -10.24302 0.010019866 -0.014507826 0.072901048 -0.028333626 -10.24302 0 496100 -10.24302 -10.24302 0.017255969 0.022476648 0.007954532 0.021336726 -10.24302 0 496200 -10.24302 -10.24302 0.0056060219 0.021835573 -0.0024124822 -0.0026050255 -10.24302 0 496300 -10.24302 -10.24302 -0.0070528221 0.00078097859 -0.012245454 -0.0096939911 -10.24302 0 496400 -10.24302 -10.24302 -0.0010264936 -0.00030753753 0.00080414828 -0.0035760914 -10.24302 0 496500 -10.24302 -10.24302 -4.8784151e-05 -0.00042177224 8.0811361e-05 0.00019460843 -10.24302 0 496518 -10.24302 -10.24302 1.3430554e-08 7.4682341e-08 6.8192189e-07 -7.1631257e-07 -10.24302 0 Loop time of 24.0931 on 1 procs for 706 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2424841563 -10.2430201041 -10.2430201041 Force two-norm initial, final = 0.0846739 4.90079e-08 Force max component initial, final = 0.082374 1.14576e-08 Final line search alpha, max atom move = 0.5 5.72881e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.632 | 23.632 | 23.632 | 0.0 | 98.08 Neigh | 0.072342 | 0.072342 | 0.072342 | 0.0 | 0.30 Comm | 0.094102 | 0.094102 | 0.094102 | 0.0 | 0.39 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.2935 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139083 ave 139083 max 139083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139083 Ave neighs/atom = 1198.99 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 : 496518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496518 -10.248231 -10.248231 -10.037665 1.7679373 -2.0652173 -29.815715 -10.248231 0 496600 -10.248714 -10.248714 0.27522879 1.7201478 0.43150939 -1.3259708 -10.248714 0 496700 -10.248717 -10.248717 -0.089799018 -0.15479354 -0.030509343 -0.084094167 -10.248717 0 496800 -10.248717 -10.248717 -0.012133024 -0.020369368 -0.0024744629 -0.013555243 -10.248717 0 496900 -10.248717 -10.248717 -0.00065266461 0.00024839805 -0.00216302 -4.3371865e-05 -10.248717 0 497000 -10.248717 -10.248717 -0.00085590389 -0.00094177137 0.0004311953 -0.0020571356 -10.248717 0 497100 -10.248717 -10.248717 -0.00012871695 -0.00017157497 -0.00020722735 -7.3485236e-06 -10.248717 0 497200 -10.248717 -10.248717 -4.1864056e-05 -7.4911136e-05 3.5296627e-05 -8.5977659e-05 -10.248717 0 497224 -10.248717 -10.248717 -6.5276229e-08 3.9931121e-08 3.2467833e-07 -5.6043814e-07 -10.248717 0 Loop time of 21.3206 on 1 procs for 706 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.248231174 -10.2487173447 -10.2487173447 Force two-norm initial, final = 0.0801631 5.9978e-08 Force max component initial, final = 0.0780112 1.08226e-08 Final line search alpha, max atom move = 0.5 5.41132e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.871 | 20.871 | 20.871 | 0.0 | 97.89 Neigh | 0.045287 | 0.045287 | 0.045287 | 0.0 | 0.21 Comm | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.69 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.2554 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139114 ave 139114 max 139114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139114 Ave neighs/atom = 1199.26 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 : 497224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497224 -10.253089 -10.253089 -8.3447391 1.0461978 -1.5656175 -24.514798 -10.253089 0 497300 -10.253416 -10.253416 -0.12909807 0.019184939 0.37701136 -0.7834905 -10.253416 0 497400 -10.253419 -10.253419 0.13186423 0.014583072 0.015716799 0.36529282 -10.253419 0 497500 -10.25342 -10.25342 -0.06144597 -0.018806608 -0.039510773 -0.12602053 -10.25342 0 497600 -10.25342 -10.25342 0.013576317 0.026009744 -0.038036757 0.052755964 -10.25342 0 497700 -10.25342 -10.25342 0.031234533 0.010426318 0.04698101 0.036296273 -10.25342 0 497800 -10.25342 -10.25342 0.0051004413 0.0091207246 0.0023460796 0.0038345197 -10.25342 0 497900 -10.25342 -10.25342 0.0011276458 0.0012655292 0.0029586521 -0.00084124376 -10.25342 0 498000 -10.25342 -10.25342 8.3196634e-05 0.00021394619 8.0534049e-05 -4.4890341e-05 -10.25342 0 498100 -10.25342 -10.25342 -0.00017376357 -0.00022247095 -5.8678813e-05 -0.00024014094 -10.25342 0 498200 -10.25342 -10.25342 1.361865e-05 -9.995391e-05 0.00010141067 3.9399193e-05 -10.25342 0 498204 -10.25342 -10.25342 7.1555057e-05 -1.6443061e-05 0.00020110714 3.0001088e-05 -10.25342 0 Loop time of 31.7384 on 1 procs for 980 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2530888456 -10.2534198154 -10.2534198154 Force two-norm initial, final = 0.0658546 5.52892e-07 Force max component initial, final = 0.0641154 5.25827e-07 Final line search alpha, max atom move = 1 5.25827e-07 Iterations, force evaluations = 980 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.866 | 30.866 | 30.866 | 0.0 | 97.25 Neigh | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.52 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.41 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 0.5775 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139295 ave 139295 max 139295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139295 Ave neighs/atom = 1200.82 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 : 498204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498204 -10.256124 -10.256124 -5.1199348 0.18476096 -0.63791907 -14.906646 -10.256124 0 498300 -10.256249 -10.256249 0.39458326 0.56705034 0.3911052 0.22559423 -10.256249 0 498400 -10.25625 -10.25625 -0.02049271 -0.022886559 0.0089266116 -0.047518181 -10.25625 0 498500 -10.25625 -10.25625 -0.11499073 -0.21373923 -0.10952881 -0.021704149 -10.25625 0 498600 -10.25625 -10.25625 -0.034656103 -0.05733277 -0.056792177 0.010156636 -10.25625 0 498700 -10.25625 -10.25625 -0.0028950033 -0.0045786238 -0.0044855252 0.00037913912 -10.25625 0 498709 -10.25625 -10.25625 0.00035467098 0.00067046746 0.00061665779 -0.00022311231 -10.25625 0 Loop time of 14.9231 on 1 procs for 505 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2561241347 -10.2562497215 -10.2562497215 Force two-norm initial, final = 0.040016 3.06027e-06 Force max component initial, final = 0.0389738 1.75249e-06 Final line search alpha, max atom move = 1 1.75249e-06 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 97.43 Neigh | 0.053118 | 0.053118 | 0.053118 | 0.0 | 0.36 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.2275 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139388 ave 139388 max 139388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139388 Ave neighs/atom = 1201.62 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498709 -10.256559 -10.256559 -0.62295186 -0.83353547 0.63224728 -1.6675674 -10.256559 0 498800 -10.256569 -10.256569 0.06158099 0.091345314 0.05058079 0.042816866 -10.256569 0 498900 -10.256569 -10.256569 0.024532498 0.037818277 0.054738672 -0.018959454 -10.256569 0 499000 -10.256569 -10.256569 0.031915541 0.034064734 0.054677941 0.0070039476 -10.256569 0 499100 -10.256569 -10.256569 -0.023083096 -0.025538673 -0.019253312 -0.024457302 -10.256569 0 499200 -10.256569 -10.256569 0.010650959 0.021878246 0.0068502142 0.003224417 -10.256569 0 499300 -10.256569 -10.256569 -0.0023251452 -0.015644081 -0.0057504618 0.014419107 -10.256569 0 499400 -10.256569 -10.256569 -0.0027538425 -0.0018717135 0.00077929337 -0.0071691076 -10.256569 0 499500 -10.256569 -10.256569 0.00046338417 0.00023571465 0.00049567929 0.00065875857 -10.256569 0 499567 -10.256569 -10.256569 -0.00023913631 -0.00033679617 -0.00052993162 0.00014931885 -10.256569 0 Loop time of 25.3173 on 1 procs for 858 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 = -10.2565590778 -10.2565692065 -10.2565692065 Force two-norm initial, final = 0.00575887 1.80054e-06 Force max component initial, final = 0.00435906 1.3852e-06 Final line search alpha, max atom move = 1 1.3852e-06 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.705 | 24.705 | 24.705 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25438 | 0.25438 | 0.25438 | 0.0 | 1.00 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.01 Other | | 0.3556 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499567 -10.254264 -10.254264 4.2949734 -1.7632702 1.9780206 12.67017 -10.254264 0 499600 -10.254346 -10.254346 -0.11811831 0.026807491 0.87095906 -1.2521215 -10.254346 0 499700 -10.25435 -10.25435 0.030248257 0.053371216 -0.021550664 0.058924218 -10.25435 0 499800 -10.25435 -10.25435 -0.0077977136 0.1034844 -0.067112071 -0.059765466 -10.25435 0 499900 -10.25435 -10.25435 0.05094331 0.031079659 0.046171467 0.075578805 -10.25435 0 500000 -10.25435 -10.25435 0.010092731 0.0042492313 -0.0061502669 0.032179229 -10.25435 0 500100 -10.25435 -10.25435 0.0062912159 0.010282043 -0.00016777198 0.0087593766 -10.25435 0 500200 -10.25435 -10.25435 0.00065582429 0.0023463332 0.00055025342 -0.00092911376 -10.25435 0 500300 -10.25435 -10.25435 -0.00063092107 -0.00060023497 -0.00082595065 -0.00046657759 -10.25435 0 500400 -10.25435 -10.25435 -0.0002190812 -0.00054528668 -0.00032477108 0.00021281416 -10.25435 0 500500 -10.25435 -10.25435 1.1375395e-05 -2.7802701e-05 -0.00021806963 0.00027999852 -10.25435 0 500600 -10.25435 -10.25435 9.7951384e-05 -1.4814083e-05 6.6340072e-05 0.00024232816 -10.25435 0 500624 -10.25435 -10.25435 -1.1073001e-07 -3.3688209e-06 4.1680185e-06 -1.1313877e-06 -10.25435 0 Loop time of 28.4617 on 1 procs for 1057 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2542642644 -10.2543501744 -10.2543501744 Force two-norm initial, final = 0.0347185 2.42063e-07 Force max component initial, final = 0.0331194 5.78375e-08 Final line search alpha, max atom move = 0.5 2.89188e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.732 | 27.732 | 27.732 | 0.0 | 97.44 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 0.12 Comm | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.65 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.00 Modify | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 0.01 Other | | 0.5086 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139372 ave 139372 max 139372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139372 Ave neighs/atom = 1201.48 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 : 500624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500624 -10.249905 -10.249905 8.3012675 -2.6449216 3.0111461 24.537578 -10.249905 0 500700 -10.250185 -10.250185 -0.9579989 -1.1241074 -0.71565182 -1.0342375 -10.250185 0 500800 -10.250188 -10.250188 -0.3107064 -0.43008851 -0.18940416 -0.31262652 -10.250188 0 500900 -10.25019 -10.25019 -0.12925784 -0.045003358 -0.26676598 -0.076004177 -10.25019 0 501000 -10.25019 -10.25019 -0.045462166 -0.0093964599 -0.0064184382 -0.1205716 -10.25019 0 501100 -10.25019 -10.25019 0.0085913194 0.027612151 0.006592739 -0.008430932 -10.25019 0 501200 -10.25019 -10.25019 3.0899362e-05 0.0036137519 -0.007876433 0.0043553792 -10.25019 0 501300 -10.25019 -10.25019 -0.00017109607 0.00010949834 -0.00027312173 -0.00034966482 -10.25019 0 501330 -10.25019 -10.25019 -2.269107e-07 -2.7955363e-07 4.4989446e-07 -8.5107293e-07 -10.25019 0 Loop time of 21.9247 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2499051922 -10.2501903663 -10.2501903663 Force two-norm initial, final = 0.066587 1.17234e-07 Force max component initial, final = 0.0641499 2.71879e-08 Final line search alpha, max atom move = 0.5 1.3594e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 97.39 Neigh | 0.024279 | 0.024279 | 0.024279 | 0.0 | 0.11 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 0.64 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.01 Other | | 0.4038 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 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 : 501330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501330 -10.2445 -10.2445 10.755278 -3.1905235 3.5731537 31.883205 -10.2445 0 501400 -10.24495 -10.24495 0.5499725 -1.9410181 1.6728674 1.9180682 -10.24495 0 501500 -10.244957 -10.244957 -0.0080423453 -0.014444691 0.0031605271 -0.012842872 -10.244957 0 501600 -10.244957 -10.244957 0.046929842 0.044647946 0.063306778 0.032834801 -10.244957 0 501700 -10.244957 -10.244957 -0.000433043 0.0051922898 -0.0021020805 -0.0043893383 -10.244957 0 501800 -10.244957 -10.244957 -0.0063536516 -0.0059768839 -0.0080091541 -0.0050749169 -10.244957 0 501900 -10.244957 -10.244957 -0.00017790496 -8.1497058e-05 -0.00025174283 -0.00020047499 -10.244957 0 502000 -10.244957 -10.244957 -6.8501617e-06 -6.7709642e-06 -5.4132858e-06 -8.3662351e-06 -10.244957 0 502036 -10.244957 -10.244957 -1.6142042e-09 -1.499984e-08 3.3007982e-08 -2.2850755e-08 -10.244957 0 Loop time of 19.7347 on 1 procs for 706 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2445004121 -10.2449573429 -10.2449573429 Force two-norm initial, final = 0.0863188 2.17774e-09 Force max component initial, final = 0.0833776 5.53893e-10 Final line search alpha, max atom move = 0.5 2.76946e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 96.75 Neigh | 0.040551 | 0.040551 | 0.040551 | 0.0 | 0.21 Comm | 0.22284 | 0.22284 | 0.22284 | 0.0 | 1.13 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.01 Other | | 0.3758 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139098 ave 139098 max 139098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139098 Ave neighs/atom = 1199.12 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 : 502036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502036 -10.238906 -10.238906 11.550923 -3.5291633 3.6481886 34.533742 -10.238906 0 502100 -10.239419 -10.239419 -2.5490484 -3.6150841 -4.5144356 0.48237462 -10.239419 0 502200 -10.239426 -10.239426 -0.003295963 -0.033698209 0.010186541 0.013623778 -10.239426 0 502300 -10.239426 -10.239426 -0.0024128784 -0.0042093168 0.013680874 -0.016710193 -10.239426 0 502400 -10.239426 -10.239426 0.0016719364 0.0014793857 0.0013162387 0.0022201849 -10.239426 0 502500 -10.239426 -10.239426 0.00056576787 0.0010108539 0.00084510226 -0.00015865249 -10.239426 0 502600 -10.239426 -10.239426 5.4370355e-05 0.00011780277 9.974817e-05 -5.4439875e-05 -10.239426 0 502700 -10.239426 -10.239426 -4.3723831e-08 3.1859432e-07 4.1104456e-07 -8.6081038e-07 -10.239426 0 502800 -10.239426 -10.239426 -1.9207823e-06 -3.550333e-07 -2.8448793e-06 -2.5624344e-06 -10.239426 0 502900 -10.239426 -10.239426 -1.0615274e-08 -2.743406e-09 -2.6498763e-08 -2.6036541e-09 -10.239426 0 503000 -10.239426 -10.239426 -1.2822227e-09 -3.9358726e-09 -1.9777559e-09 2.0669605e-09 -10.239426 0 503009 -10.239426 -10.239426 -3.449294e-11 -7.3651431e-11 1.0132701e-10 -1.3115439e-10 -10.239426 0 Loop time of 35.7571 on 1 procs for 973 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2389056197 -10.2394261076 -10.2394261076 Force two-norm initial, final = 0.0934352 7.16409e-13 Force max component initial, final = 0.0903425 3.43088e-13 Final line search alpha, max atom move = 1 3.43088e-13 Iterations, force evaluations = 973 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.768 | 34.768 | 34.768 | 0.0 | 97.23 Neigh | 0.051252 | 0.051252 | 0.051252 | 0.0 | 0.14 Comm | 0.27074 | 0.27074 | 0.27074 | 0.0 | 0.76 Output | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.00 Modify | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 0.01 Other | | 0.6632 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139178 ave 139178 max 139178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139178 Ave neighs/atom = 1199.81 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 : 503009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503009 -10.233646 -10.233646 11.156183 -3.5236771 3.3837109 33.608515 -10.233646 0 503100 -10.234132 -10.234132 0.29457241 0.075590915 0.83734132 -0.029215006 -10.234132 0 503200 -10.234133 -10.234133 0.064402328 0.11969731 0.035719511 0.037790169 -10.234133 0 503300 -10.234133 -10.234133 -0.052713865 -0.043162389 -0.098628105 -0.0163511 -10.234133 0 503400 -10.234133 -10.234133 0.011905171 0.016058014 0.015623993 0.0040335053 -10.234133 0 503500 -10.234133 -10.234133 -0.0027576499 0.0026145158 0.00483303 -0.015720495 -10.234133 0 503600 -10.234133 -10.234133 -0.002130222 -0.00096343654 -0.0035892353 -0.001837994 -10.234133 0 503700 -10.234133 -10.234133 0.00014670532 -0.00067926657 0.00060341458 0.00051596794 -10.234133 0 503721 -10.234133 -10.234133 -3.8376649e-06 -2.7555734e-06 -3.4298691e-06 -5.3275522e-06 -10.234133 0 Loop time of 27.4111 on 1 procs for 712 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2336460048 -10.2341326011 -10.2341326011 Force two-norm initial, final = 0.0909048 1.26821e-07 Force max component initial, final = 0.087958 3.01903e-08 Final line search alpha, max atom move = 0.5 1.50951e-08 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.654 | 26.654 | 26.654 | 0.0 | 97.24 Neigh | 0.054854 | 0.054854 | 0.054854 | 0.0 | 0.20 Comm | 0.26883 | 0.26883 | 0.26883 | 0.0 | 0.98 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 0.01 Other | | 0.4309 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139140 ave 139140 max 139140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139140 Ave neighs/atom = 1199.48 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 : 503721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503721 -10.228995 -10.228995 10.029538 -3.3367843 2.9617539 30.463644 -10.228995 0 503800 -10.229389 -10.229389 -0.053873478 -0.098650312 -0.045293204 -0.017676918 -10.229389 0 503900 -10.229393 -10.229393 0.0066418999 -0.11355751 -0.053369411 0.18685262 -10.229393 0 504000 -10.229393 -10.229393 -0.024255157 -0.053977674 -0.088973223 0.070185427 -10.229393 0 504100 -10.229393 -10.229393 -0.0018969072 -0.008372908 0.0011190903 0.001563096 -10.229393 0 504200 -10.229393 -10.229393 -0.00016966605 0.00098553875 -0.00060694635 -0.00088759055 -10.229393 0 504300 -10.229393 -10.229393 3.9642807e-06 2.562304e-07 -1.7770144e-06 1.3413626e-05 -10.229393 0 504339 -10.229393 -10.229393 1.4014286e-06 3.1588871e-06 2.2487805e-07 8.2052078e-07 -10.229393 0 Loop time of 24.052 on 1 procs for 618 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 = -10.228994786 -10.229392766 -10.229392766 Force two-norm initial, final = 0.0824049 1.28366e-08 Force max component initial, final = 0.0797599 8.27436e-09 Final line search alpha, max atom move = 1 8.27436e-09 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.327 | 23.327 | 23.327 | 0.0 | 96.98 Neigh | 0.058333 | 0.058333 | 0.058333 | 0.0 | 0.24 Comm | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.83 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 0.465 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139132 ave 139132 max 139132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139132 Ave neighs/atom = 1199.41 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 : 504339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504339 -10.225075 -10.225075 8.5207283 -2.9360827 2.4634764 26.034791 -10.225075 0 504400 -10.22536 -10.22536 0.49174411 0.60730316 1.7107728 -0.84284366 -10.22536 0 504500 -10.225367 -10.225367 -0.027476767 -0.42035616 0.17315547 0.16477039 -10.225367 0 504600 -10.225367 -10.225367 0.020069621 0.051296831 -0.046334161 0.055246192 -10.225367 0 504700 -10.225368 -10.225368 -0.12672678 -0.13351229 -0.16127413 -0.085393918 -10.225368 0 504800 -10.225368 -10.225368 0.0031537856 0.0039971045 0.0041779651 0.0012862872 -10.225368 0 504900 -10.225368 -10.225368 -0.0011352509 -0.00084989193 -0.0024476918 -0.00010816907 -10.225368 0 505000 -10.225368 -10.225368 0.00072931501 0.0005291416 0.0012086224 0.00045018106 -10.225368 0 505100 -10.225368 -10.225368 2.5467943e-06 1.7097171e-05 -1.9114481e-05 9.657693e-06 -10.225368 0 505200 -10.225368 -10.225368 -4.6802816e-06 7.7066003e-08 -5.6218224e-06 -8.4960885e-06 -10.225368 0 505300 -10.225368 -10.225368 2.7316718e-06 2.5658598e-06 6.1949665e-06 -5.658109e-07 -10.225368 0 505373 -10.225368 -10.225368 3.9893031e-09 -1.9361447e-07 4.378938e-08 1.61793e-07 -10.225368 0 Loop time of 40.7391 on 1 procs for 1034 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 = -10.2250753963 -10.2253676628 -10.2253676628 Force two-norm initial, final = 0.070433 9.24498e-10 Force max component initial, final = 0.0681901 5.07309e-10 Final line search alpha, max atom move = 1 5.07309e-10 Iterations, force evaluations = 1034 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.374 | 39.374 | 39.374 | 0.0 | 96.65 Neigh | 0.051896 | 0.051896 | 0.051896 | 0.0 | 0.13 Comm | 0.43187 | 0.43187 | 0.43187 | 0.0 | 1.06 Output | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.00 Modify | 0.0036185 | 0.0036185 | 0.0036185 | 0.0 | 0.01 Other | | 0.8767 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139056 ave 139056 max 139056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139056 Ave neighs/atom = 1198.76 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 : 505373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505373 -10.221936 -10.221936 6.8473077 -2.4599622 1.945704 21.056181 -10.221936 0 505400 -10.22211 -10.22211 2.9398245 4.6127199 0.13074709 4.0760064 -10.22211 0 505500 -10.222127 -10.222127 -0.24559672 0.19274779 -0.47132892 -0.45820903 -10.222127 0 505600 -10.222128 -10.222128 0.0018820453 0.0023791162 -0.029935296 0.033202316 -10.222128 0 505700 -10.222128 -10.222128 -0.014845702 -0.04771445 -0.0023958401 0.0055731836 -10.222128 0 505800 -10.222128 -10.222128 0.0020289872 0.0021854509 0.00066667422 0.0032348365 -10.222128 0 505900 -10.222128 -10.222128 -0.00057311973 -0.00071220222 -0.00017601177 -0.00083114521 -10.222128 0 506000 -10.222128 -10.222128 -0.00026230557 -0.00036088899 -0.0002024166 -0.00022361113 -10.222128 0 506100 -10.222128 -10.222128 1.3081314e-05 1.3944407e-05 1.3677235e-05 1.16223e-05 -10.222128 0 506101 -10.222128 -10.222128 1.3081314e-05 1.3944407e-05 1.3677235e-05 1.16223e-05 -10.222128 0 Loop time of 28.339 on 1 procs for 728 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.22193572 -10.2221281159 -10.2221281159 Force two-norm initial, final = 0.056975 8.19918e-08 Force max component initial, final = 0.0551684 3.65466e-08 Final line search alpha, max atom move = 0.5 1.82733e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.548 | 27.548 | 27.548 | 0.0 | 97.21 Neigh | 0.093068 | 0.093068 | 0.093068 | 0.0 | 0.33 Comm | 0.21402 | 0.21402 | 0.21402 | 0.0 | 0.76 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0024581 | 0.0024581 | 0.0024581 | 0.0 | 0.01 Other | | 0.4805 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 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 : 506101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506101 -10.219586 -10.219586 5.1111654 -1.858082 1.4298044 15.761774 -10.219586 0 506200 -10.219695 -10.219695 0.26372271 0.23341287 0.54549592 0.012259357 -10.219695 0 506300 -10.219696 -10.219696 0.096873692 0.11312996 0.059847194 0.11764392 -10.219696 0 506400 -10.219696 -10.219696 0.078887077 0.089784282 0.099793772 0.047083175 -10.219696 0 506500 -10.219696 -10.219696 -0.00090696555 -0.026454683 0.02192033 0.0018134565 -10.219696 0 506600 -10.219696 -10.219696 0.013053454 0.00150445 0.014690127 0.022965785 -10.219696 0 506700 -10.219696 -10.219696 0.003657006 -0.0085980167 -0.004221085 0.02379012 -10.219696 0 506800 -10.219696 -10.219696 -0.0031864375 -0.0017861595 -0.0066253821 -0.0011477708 -10.219696 0 506900 -10.219696 -10.219696 -0.0003239382 -0.00029432614 -0.00019755885 -0.0004799296 -10.219696 0 507000 -10.219696 -10.219696 9.5968689e-08 -1.0092522e-05 -1.038734e-05 2.0767767e-05 -10.219696 0 507006 -10.219696 -10.219696 -2.3319336e-06 -2.5837839e-06 -4.7708342e-06 3.5881724e-07 -10.219696 0 Loop time of 35.3683 on 1 procs for 905 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 = -10.2195863925 -10.2196962412 -10.2196962412 Force two-norm initial, final = 0.0426547 2.77346e-08 Force max component initial, final = 0.0413081 1.25057e-08 Final line search alpha, max atom move = 1 1.25057e-08 Iterations, force evaluations = 905 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.256 | 34.256 | 34.256 | 0.0 | 96.85 Neigh | 0.087852 | 0.087852 | 0.087852 | 0.0 | 0.25 Comm | 0.33148 | 0.33148 | 0.33148 | 0.0 | 0.94 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.002847 | 0.002847 | 0.002847 | 0.0 | 0.01 Other | | 0.6898 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507006 -10.218023 -10.218023 3.3705972 -1.2873486 0.92819237 10.470948 -10.218023 0 507100 -10.218071 -10.218071 -0.10320852 -0.091947558 -0.4164044 0.19872639 -10.218071 0 507200 -10.218072 -10.218072 -0.077242632 -0.18238794 0.058239384 -0.10757935 -10.218072 0 507300 -10.218072 -10.218072 0.066839031 0.11294549 0.11089294 -0.023321339 -10.218072 0 507400 -10.218072 -10.218072 0.0010906761 -0.00045641993 -0.0017627409 0.0054911892 -10.218072 0 507500 -10.218072 -10.218072 0.0021843595 0.0021116065 0.0025551142 0.0018863579 -10.218072 0 507557 -10.218072 -10.218072 -0.00015872894 -0.00030728896 -0.00014428959 -2.4608281e-05 -10.218072 0 Loop time of 21.3102 on 1 procs for 551 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 = -10.2180226848 -10.2180723893 -10.2180723893 Force two-norm initial, final = 0.0283552 9.29149e-07 Force max component initial, final = 0.0274477 8.0563e-07 Final line search alpha, max atom move = 1 8.0563e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.88 | 20.88 | 20.88 | 0.0 | 97.98 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 0.08 Comm | 0.084005 | 0.084005 | 0.084005 | 0.0 | 0.39 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.3269 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 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 : 507557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507557 -10.217237 -10.217237 1.7095116 -0.63160268 0.47430986 5.2858277 -10.217237 0 507600 -10.217249 -10.217249 0.098706158 0.025536491 0.27254167 -0.001959691 -10.217249 0 507700 -10.21725 -10.21725 0.0059904767 0.0085815133 0.022239506 -0.012849589 -10.21725 0 507800 -10.21725 -10.21725 -0.019457902 -0.01877272 -0.0040083713 -0.035592615 -10.21725 0 507900 -10.21725 -10.21725 0.00018035804 0.00017570382 0.00053686283 -0.00017149253 -10.21725 0 507912 -10.21725 -10.21725 1.9319845e-06 0.00017451673 -0.00016767024 -1.0505428e-06 -10.21725 0 Loop time of 13.8075 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2172369089 -10.2172503842 -10.2172503842 Force two-norm initial, final = 0.0143234 9.18744e-07 Force max component initial, final = 0.0138578 4.57566e-07 Final line search alpha, max atom move = 0.5 2.28783e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.384 | 13.384 | 13.384 | 0.0 | 96.94 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.16 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.01 Other | | 0.2731 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507912 -10.217225 -10.217225 0.069753726 0.012608755 0.017280184 0.17937224 -10.217225 0 508000 -10.217226 -10.217226 -0.0010641068 -0.031764785 0.0010731754 0.027499289 -10.217226 0 508100 -10.217226 -10.217226 -0.00019050293 -0.0071924781 0.0013182179 0.0053027514 -10.217226 0 508200 -10.217226 -10.217226 0.0003196839 0.0026398315 -9.2059173e-05 -0.0015887206 -10.217226 0 508280 -10.217226 -10.217226 0.00011924615 4.368044e-05 0.00018727273 0.00012678528 -10.217226 0 Loop time of 13.8943 on 1 procs for 368 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2172246545 -10.217225587 -10.217225587 Force two-norm initial, final = 0.000908663 8.72304e-07 Force max component initial, final = 0.000470293 4.91009e-07 Final line search alpha, max atom move = 0.5 2.45504e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.91 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.01 Other | | 0.21 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508280 -10.217986 -10.217986 -1.5324088 0.62175094 -0.40552699 -4.8134503 -10.217986 0 508300 -10.217996 -10.217996 0.22808812 0.18049789 -0.69681804 1.2005845 -10.217996 0 508400 -10.217998 -10.217998 0.0059896079 -0.022963339 0.095017718 -0.054085555 -10.217998 0 508500 -10.217998 -10.217998 0.002922714 0.062391887 -0.052749665 -0.00087407996 -10.217998 0 508600 -10.217998 -10.217998 0.016103752 0.022701471 0.0074108003 0.018198985 -10.217998 0 508700 -10.217998 -10.217998 0.00013972461 0.00085843202 0.00053852667 -0.00097778484 -10.217998 0 508800 -10.217998 -10.217998 1.7261934e-05 1.5599307e-07 8.8674283e-06 4.2762381e-05 -10.217998 0 508900 -10.217998 -10.217998 -5.5257318e-07 -5.7665445e-07 -6.4588619e-07 -4.351789e-07 -10.217998 0 508994 -10.217998 -10.217998 5.2707613e-10 -1.3956081e-09 -9.7372812e-10 3.9505646e-09 -10.217998 0 Loop time of 27.8052 on 1 procs for 714 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2179861933 -10.2179978853 -10.2179978853 Force two-norm initial, final = 0.0130538 2.14692e-11 Force max component initial, final = 0.0126203 1.0358e-11 Final line search alpha, max atom move = 0.5 5.17899e-12 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.071 | 27.071 | 27.071 | 0.0 | 97.36 Neigh | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.07 Comm | 0.25075 | 0.25075 | 0.25075 | 0.0 | 0.90 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0021963 | 0.0021963 | 0.0021963 | 0.0 | 0.01 Other | | 0.4602 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139117 ave 139117 max 139117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139117 Ave neighs/atom = 1199.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508994 -10.219527 -10.219527 -3.1085969 1.1761932 -0.8553438 -9.64664 -10.219527 0 509000 -10.219557 -10.219557 -1.2878655 -1.7624659 -1.0102852 -1.0908454 -10.219557 0 509100 -10.219569 -10.219569 0.054726871 -0.2700937 0.036776105 0.39749821 -10.219569 0 509200 -10.219571 -10.219571 0.15029867 -0.0026095437 0.021302028 0.43220353 -10.219571 0 509300 -10.219572 -10.219572 -0.023886663 -0.035884827 -0.089511771 0.05373661 -10.219572 0 509400 -10.219572 -10.219572 -0.037123853 -0.072035677 0.0015052006 -0.040841083 -10.219572 0 509500 -10.219572 -10.219572 0.0014166837 -0.0043088307 0.0084325848 0.00012629696 -10.219572 0 509600 -10.219572 -10.219572 0.0019151675 0.0016840223 0.0016488077 0.0024126724 -10.219572 0 509700 -10.219572 -10.219572 8.7625709e-05 9.1258584e-05 8.3968255e-05 8.7650288e-05 -10.219572 0 509703 -10.219572 -10.219572 1.7628275e-08 -2.8796965e-06 2.9072867e-06 2.5294626e-08 -10.219572 0 Loop time of 23.7936 on 1 procs for 709 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2195269021 -10.2195719573 -10.2195719573 Force two-norm initial, final = 0.0261153 3.9192e-08 Force max component initial, final = 0.0252907 8.34974e-09 Final line search alpha, max atom move = 0.5 4.17487e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.205 | 23.205 | 23.205 | 0.0 | 97.53 Neigh | 0.014372 | 0.014372 | 0.014372 | 0.0 | 0.06 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.56 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.004416 | 0.004416 | 0.004416 | 0.0 | 0.02 Other | | 0.4359 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139134 ave 139134 max 139134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139134 Ave neighs/atom = 1199.43 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509703 -10.221854 -10.221854 -4.6080851 1.6949833 -1.2661187 -14.25312 -10.221854 0 509800 -10.221952 -10.221952 -0.037579068 0.28966523 -0.032870624 -0.3695318 -10.221952 0 509900 -10.221952 -10.221952 -0.040089664 0.079531137 -0.086658279 -0.11314185 -10.221952 0 510000 -10.221953 -10.221953 -0.036387902 0.081337115 -0.054906675 -0.13559415 -10.221953 0 510100 -10.221954 -10.221954 -0.059391578 0.031939008 0.024003766 -0.23411751 -10.221954 0 510200 -10.221954 -10.221954 -0.021147036 0.0051786496 -0.078476149 0.0098563922 -10.221954 0 510300 -10.221954 -10.221954 -0.0029965792 -0.015833922 0.013930981 -0.0070867959 -10.221954 0 510400 -10.221954 -10.221954 -0.0066653463 0.002905064 -0.011193478 -0.011707625 -10.221954 0 510500 -10.221954 -10.221954 -0.0021264949 -0.0044525473 -0.0068591916 0.0049322542 -10.221954 0 510600 -10.221954 -10.221954 0.00054505644 0.00034597766 0.00038209271 0.00090709895 -10.221954 0 510700 -10.221954 -10.221954 1.8258087e-06 4.6882469e-05 1.1286598e-05 -5.2691641e-05 -10.221954 0 510760 -10.221954 -10.221954 -5.2721316e-08 3.3634974e-07 -2.2091795e-07 -2.7359574e-07 -10.221954 0 Loop time of 36.1881 on 1 procs for 1057 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2218542055 -10.2219539394 -10.2219539394 Force two-norm initial, final = 0.0385697 5.45175e-08 Force max component initial, final = 0.0373625 1.17081e-08 Final line search alpha, max atom move = 0.5 5.85405e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.214 | 35.214 | 35.214 | 0.0 | 97.31 Neigh | 0.05883 | 0.05883 | 0.05883 | 0.0 | 0.16 Comm | 0.31522 | 0.31522 | 0.31522 | 0.0 | 0.87 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.01 Other | | 0.596 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139147 ave 139147 max 139147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139147 Ave neighs/atom = 1199.54 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510760 -10.22497 -10.22497 -6.0567711 2.1721474 -1.7057214 -18.636739 -10.22497 0 510800 -10.225134 -10.225134 0.4108477 -0.56476062 -0.11054343 1.9078472 -10.225134 0 510900 -10.225143 -10.225143 0.028308301 -0.12952055 0.18032754 0.03411791 -10.225143 0 511000 -10.225144 -10.225144 0.080277976 0.12379529 0.011269299 0.10576934 -10.225144 0 511100 -10.225144 -10.225144 -0.016610483 0.0093515085 -0.017240251 -0.041942708 -10.225144 0 511200 -10.225144 -10.225144 0.0049679201 -0.0069064023 0.016489807 0.0053203557 -10.225144 0 511300 -10.225144 -10.225144 -0.0048705153 0.00057812406 -0.01027948 -0.00491019 -10.225144 0 511400 -10.225144 -10.225144 0.00062010301 -0.00071855142 0.00083101442 0.001747846 -10.225144 0 511500 -10.225144 -10.225144 -0.00026949219 -0.00035354997 -0.00010078108 -0.00035414553 -10.225144 0 511600 -10.225144 -10.225144 -3.5253259e-05 1.937475e-05 -5.174284e-05 -7.3391687e-05 -10.225144 0 511700 -10.225144 -10.225144 -9.2108768e-06 -2.1418143e-05 2.7445838e-05 -3.3660325e-05 -10.225144 0 511800 -10.225144 -10.225144 -5.9056826e-08 9.520521e-07 -3.799885e-07 -7.4923407e-07 -10.225144 0 511830 -10.225144 -10.225144 3.4068762e-10 3.2204721e-08 -3.400076e-08 2.8181025e-09 -10.225144 0 Loop time of 32.5208 on 1 procs for 1070 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2249702131 -10.2251437673 -10.2251437673 Force two-norm initial, final = 0.0504276 6.03107e-10 Force max component initial, final = 0.0488435 1.22162e-10 Final line search alpha, max atom move = 0.5 6.10808e-11 Iterations, force evaluations = 1070 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.666 | 31.666 | 31.666 | 0.0 | 97.37 Neigh | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.18 Comm | 0.18941 | 0.18941 | 0.18941 | 0.0 | 0.58 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.018854 | 0.018854 | 0.018854 | 0.0 | 0.06 Other | | 0.586 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139140 ave 139140 max 139140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139140 Ave neighs/atom = 1199.48 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 : 511830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511830 -10.228859 -10.228859 -7.4338672 2.5129915 -2.0998948 -22.714698 -10.228859 0 511900 -10.229109 -10.229109 0.36991432 0.23518636 0.592287 0.2822696 -10.229109 0 512000 -10.229121 -10.229121 0.0074448472 -0.020635715 -0.055891882 0.098862139 -10.229121 0 512100 -10.229121 -10.229121 -0.087578762 -0.036194418 -0.11532601 -0.11121586 -10.229121 0 512200 -10.229121 -10.229121 0.013317521 -0.035966776 0.024834366 0.051084974 -10.229121 0 512300 -10.229121 -10.229121 0.0081896305 -0.014400802 0.02658407 0.012385624 -10.229121 0 512400 -10.229121 -10.229121 0.00025618073 0.00016335931 0.00052953261 7.5650278e-05 -10.229121 0 512500 -10.229121 -10.229121 2.9420441e-05 4.1124539e-05 3.7227295e-05 9.9094904e-06 -10.229121 0 512561 -10.229121 -10.229121 -6.0588354e-09 -4.7630519e-08 5.5220199e-08 -2.5766186e-08 -10.229121 0 Loop time of 26.1126 on 1 procs for 731 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2288593528 -10.2291211784 -10.2291211784 Force two-norm initial, final = 0.0614202 2.16203e-09 Force max component initial, final = 0.0595151 4.26872e-10 Final line search alpha, max atom move = 0.5 2.13436e-10 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.356 | 25.356 | 25.356 | 0.0 | 97.10 Neigh | 0.080287 | 0.080287 | 0.080287 | 0.0 | 0.31 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 0.67 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0056961 | 0.0056961 | 0.0056961 | 0.0 | 0.02 Other | | 0.4943 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139209 ave 139209 max 139209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139209 Ave neighs/atom = 1200.08 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 : 512561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512561 -10.233466 -10.233466 -8.6208693 2.7796485 -2.496968 -26.145288 -10.233466 0 512600 -10.233804 -10.233804 -4.347414 -5.0411199 -5.053592 -2.94753 -10.233804 0 512700 -10.23382 -10.23382 0.0067996809 0.034565162 -0.034580377 0.020414258 -10.23382 0 512800 -10.23382 -10.23382 0.0031106225 0.0023382995 -0.00060484958 0.0075984177 -10.23382 0 512900 -10.23382 -10.23382 0.0071693815 0.0025469793 0.0028617553 0.01609941 -10.23382 0 513000 -10.23382 -10.23382 -0.002336344 -0.0035708603 -0.0012169603 -0.0022212114 -10.23382 0 513100 -10.23382 -10.23382 0.00086221002 0.00030638268 0.0014096907 0.0008705567 -10.23382 0 513200 -10.23382 -10.23382 -8.5452477e-05 -0.00014454394 -1.5183301e-05 -9.6630186e-05 -10.23382 0 513252 -10.23382 -10.23382 -5.1321898e-05 9.1915176e-05 -0.00021628252 -2.9598348e-05 -10.23382 0 Loop time of 25.7441 on 1 procs for 691 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 = -10.2334656049 -10.2338197121 -10.2338197121 Force two-norm initial, final = 0.0706847 6.21573e-07 Force max component initial, final = 0.0684812 5.66314e-07 Final line search alpha, max atom move = 1 5.66314e-07 Iterations, force evaluations = 691 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.017 | 25.017 | 25.017 | 0.0 | 97.18 Neigh | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.41 Comm | 0.184 | 0.184 | 0.184 | 0.0 | 0.71 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.01 Other | | 0.435 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139226 ave 139226 max 139226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139226 Ave neighs/atom = 1200.22 Neighbor list builds = 17 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 : 513252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513252 -10.238654 -10.238654 -9.4720653 2.9577786 -2.8102228 -28.563752 -10.238654 0 513300 -10.239065 -10.239065 -1.2547139 -4.1834132 0.12159879 0.2976727 -10.239065 0 513400 -10.239085 -10.239085 -0.042247786 -0.18693103 -0.10476998 0.16495766 -10.239085 0 513500 -10.239085 -10.239085 0.017588653 0.064785155 0.02414641 -0.036165607 -10.239085 0 513600 -10.239085 -10.239085 -0.014847439 0.032083282 -0.026200457 -0.050425142 -10.239085 0 513700 -10.239085 -10.239085 0.0047696699 0.0035866847 0.0042247962 0.0064975288 -10.239085 0 513800 -10.239085 -10.239085 0.0014098874 0.00032797631 0.00083848792 0.0030631979 -10.239085 0 513900 -10.239085 -10.239085 0.0001335363 4.4535897e-05 -3.039998e-05 0.00038647299 -10.239085 0 513958 -10.239085 -10.239085 3.3449153e-07 3.4257379e-06 -2.444905e-06 2.26417e-08 -10.239085 0 Loop time of 24.8596 on 1 procs for 706 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2386536733 -10.2390853769 -10.2390853769 Force two-norm initial, final = 0.0772262 3.22059e-07 Force max component initial, final = 0.0747877 7.4965e-08 Final line search alpha, max atom move = 0.5 3.74825e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.205 | 24.205 | 24.205 | 0.0 | 97.37 Neigh | 0.12968 | 0.12968 | 0.12968 | 0.0 | 0.52 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 0.56 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.01 Other | | 0.3821 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139195 ave 139195 max 139195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139195 Ave neighs/atom = 1199.96 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 : 513958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513958 -10.244151 -10.244151 -9.812452 2.9415743 -3.0196826 -29.359248 -10.244151 0 514000 -10.2446 -10.2446 -1.289976 -1.9476324 -1.1701335 -0.75216198 -10.2446 0 514100 -10.244615 -10.244615 0.072202809 0.060875748 0.11750088 0.038231799 -10.244615 0 514200 -10.244615 -10.244615 0.033430184 0.070439636 -0.0050985503 0.034949465 -10.244615 0 514300 -10.244615 -10.244615 0.010020288 0.012042811 0.0013467301 0.016671324 -10.244615 0 514400 -10.244615 -10.244615 -0.0019129728 -0.0034554193 -0.0034580216 0.0011745225 -10.244615 0 514500 -10.244615 -10.244615 -0.00032955049 -3.9563654e-05 -0.00016363681 -0.000785451 -10.244615 0 514581 -10.244615 -10.244615 1.1706661e-05 -0.0004564492 -0.00023277699 0.00072434617 -10.244615 0 Loop time of 19.8163 on 1 procs for 623 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2441507267 -10.2446152661 -10.2446152661 Force two-norm initial, final = 0.0793913 2.37321e-06 Force max component initial, final = 0.0768393 1.89587e-06 Final line search alpha, max atom move = 1 1.89587e-06 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.32 | 19.32 | 19.32 | 0.0 | 97.50 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.20 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.73 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 0.3086 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139129 ave 139129 max 139129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139129 Ave neighs/atom = 1199.39 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 : 514581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514581 -10.249471 -10.249471 -9.3250048 2.7335856 -3.0212411 -27.687359 -10.249471 0 514600 -10.249837 -10.249837 2.4069472 -5.4409496 2.4521523 10.209639 -10.249837 0 514700 -10.249878 -10.249878 0.022623673 0.69139888 -0.63670477 0.013176906 -10.249878 0 514800 -10.249885 -10.249885 -0.011254109 -0.10218712 -0.38013087 0.44855567 -10.249885 0 514900 -10.249887 -10.249887 -0.23763202 -0.1158621 -0.062738998 -0.53429497 -10.249887 0 515000 -10.249888 -10.249888 -0.037675233 -0.00048704592 -0.11480108 0.0022624284 -10.249888 0 515100 -10.249888 -10.249888 0.022918687 0.020212522 0.051817448 -0.0032739082 -10.249888 0 515200 -10.249888 -10.249888 0.0094414044 -0.0034510177 0.026704128 0.005071103 -10.249888 0 515300 -10.249888 -10.249888 0.0045205942 0.015357334 0.0012939228 -0.0030894743 -10.249888 0 515400 -10.249888 -10.249888 -0.0011833482 -0.0016192031 0.0074505195 -0.0093813609 -10.249888 0 515500 -10.249888 -10.249888 -0.0012272984 -0.0012262796 -0.00048158305 -0.0019740327 -10.249888 0 515600 -10.249888 -10.249888 -0.0004539066 -0.00031980311 -0.00066097168 -0.00038094501 -10.249888 0 515638 -10.249888 -10.249888 -5.6440273e-07 6.2900693e-07 -8.4011317e-07 -1.4821019e-06 -10.249888 0 Loop time of 42.6098 on 1 procs for 1057 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2494713368 -10.249888263 -10.249888263 Force two-norm initial, final = 0.0749085 3.99285e-07 Force max component initial, final = 0.0724339 7.95153e-08 Final line search alpha, max atom move = 0.5 3.97577e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.289 | 41.289 | 41.289 | 0.0 | 96.90 Neigh | 0.079082 | 0.079082 | 0.079082 | 0.0 | 0.19 Comm | 0.36743 | 0.36743 | 0.36743 | 0.0 | 0.86 Output | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.00 Modify | 0.0031655 | 0.0031655 | 0.0031655 | 0.0 | 0.01 Other | | 0.8701 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 515638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515638 -10.253869 -10.253869 -7.5480378 2.3071235 -2.6689968 -22.28224 -10.253869 0 515700 -10.254136 -10.254136 -0.30906431 -0.71456352 0.12021467 -0.33284407 -10.254136 0 515800 -10.254141 -10.254141 -0.27989007 -0.48397675 -0.19034013 -0.16535332 -10.254141 0 515900 -10.254142 -10.254142 -0.064732138 -0.11069374 -0.063133024 -0.020369654 -10.254142 0 516000 -10.254142 -10.254142 0.1656687 0.10478642 0.11055142 0.28166826 -10.254142 0 516100 -10.254142 -10.254142 -0.0059666966 -0.0048282473 -0.0092749438 -0.0037968989 -10.254142 0 516200 -10.254142 -10.254142 0.0014171937 0.00074170037 0.0026226454 0.00088723543 -10.254142 0 516300 -10.254142 -10.254142 -9.6125343e-06 -3.0441508e-05 -6.469945e-05 6.6303355e-05 -10.254142 0 516400 -10.254142 -10.254142 2.4861413e-06 -5.586809e-05 -6.6834586e-05 0.0001301611 -10.254142 0 516499 -10.254142 -10.254142 1.5547344e-05 2.4719436e-05 2.7386176e-05 -5.4635808e-06 -10.254142 0 Loop time of 28.4411 on 1 procs for 861 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.253868712 -10.2541418504 -10.2541418504 Force two-norm initial, final = 0.0604037 1.00605e-07 Force max component initial, final = 0.0582715 7.16034e-08 Final line search alpha, max atom move = 1 7.16034e-08 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.629 | 27.629 | 27.629 | 0.0 | 97.15 Neigh | 0.046266 | 0.046266 | 0.046266 | 0.0 | 0.16 Comm | 0.26921 | 0.26921 | 0.26921 | 0.0 | 0.95 Output | 0.0085921 | 0.0085921 | 0.0085921 | 0.0 | 0.03 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.01 Other | | 0.4852 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139278 ave 139278 max 139278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139278 Ave neighs/atom = 1200.67 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 : 516499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516499 -10.256414 -10.256414 -4.2742639 1.6657897 -1.8831278 -12.605454 -10.256414 0 516500 -10.256418 -10.256418 1.8806938 3.5553259 2.0771982 0.0095572952 -10.256418 0 516600 -10.256505 -10.256505 -0.065161554 -0.0083862154 -0.052107838 -0.13499061 -10.256505 0 516700 -10.256506 -10.256506 0.070766251 0.24349675 0.052847782 -0.084045785 -10.256506 0 516800 -10.256506 -10.256506 -0.01105809 -0.029615496 -0.0078548271 0.004296053 -10.256506 0 516900 -10.256506 -10.256506 3.9737034e-05 0.00048458409 0.00027001686 -0.00063538984 -10.256506 0 517000 -10.256506 -10.256506 0.00019488247 0.00035972732 0.00028364739 -5.8727308e-05 -10.256506 0 517100 -10.256506 -10.256506 3.1022031e-06 3.4958619e-06 2.7726604e-06 3.038087e-06 -10.256506 0 517200 -10.256506 -10.256506 5.3459052e-09 1.3719038e-09 -3.0908408e-09 1.7756653e-08 -10.256506 0 517205 -10.256506 -10.256506 -4.0013363e-10 2.0054385e-09 -2.2705347e-09 -9.3530459e-10 -10.256506 0 Loop time of 21.5945 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2564144127 -10.2565057014 -10.2565057014 Force two-norm initial, final = 0.0344543 4.57616e-11 Force max component initial, final = 0.0329556 9.279e-12 Final line search alpha, max atom move = 0.5 4.6395e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 97.58 Neigh | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.29 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 0.61 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 0.3259 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139300 ave 139300 max 139300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139300 Ave neighs/atom = 1200.86 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 : 517205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517205 -10.256343 -10.256343 0.32647904 0.84045678 -0.70409395 0.8430743 -10.256343 0 517300 -10.256351 -10.256351 -0.02864025 -0.036835393 -0.0080224526 -0.041062903 -10.256351 0 517400 -10.256352 -10.256352 -0.024634799 0.019405668 -0.029229404 -0.06408066 -10.256352 0 517500 -10.256352 -10.256352 -0.00061051 0.0058854212 -0.0031550377 -0.0045619136 -10.256352 0 517600 -10.256352 -10.256352 0.025723308 0.040623687 0.020976345 0.015569892 -10.256352 0 517700 -10.256352 -10.256352 0.00097630383 -0.00076448123 0.015350243 -0.011656851 -10.256352 0 517800 -10.256352 -10.256352 -0.0015873407 -0.00056889601 -0.0016371919 -0.0025559342 -10.256352 0 517900 -10.256352 -10.256352 -0.00017228764 -0.00016662882 -0.00041295774 6.2723637e-05 -10.256352 0 517911 -10.256352 -10.256352 -1.7118487e-06 -1.6641064e-06 -2.5457033e-06 -9.2573646e-07 -10.256352 0 Loop time of 22.2304 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256342802 -10.256351873 -10.256351873 Force two-norm initial, final = 0.00438257 3.48652e-07 Force max component initial, final = 0.00220378 7.1282e-08 Final line search alpha, max atom move = 0.5 3.5641e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 97.18 Neigh | 0.0049281 | 0.0049281 | 0.0049281 | 0.0 | 0.02 Comm | 0.20802 | 0.20802 | 0.20802 | 0.0 | 0.94 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0022163 | 0.0022163 | 0.0022163 | 0.0 | 0.01 Other | | 0.4111 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 517911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517911 -10.253544 -10.253544 5.2694374 -0.18258382 0.64338368 15.347512 -10.253544 0 518000 -10.253665 -10.253665 -0.013275941 -0.12890353 0.18690956 -0.097833852 -10.253665 0 518100 -10.253665 -10.253665 0.019526297 0.035675219 -0.0010869749 0.023990645 -10.253665 0 518200 -10.253665 -10.253665 0.003624406 -0.011474908 0.010621902 0.011726224 -10.253665 0 518300 -10.253665 -10.253665 0.0013232948 0.0023846522 0.00093807714 0.00064715522 -10.253665 0 518400 -10.253665 -10.253665 -0.00048289826 -0.00028345681 -0.0011417877 -2.3450266e-05 -10.253665 0 518500 -10.253665 -10.253665 1.7637306e-06 4.3120958e-06 4.7177802e-06 -3.7386841e-06 -10.253665 0 518511 -10.253665 -10.253665 -1.9109736e-06 1.8815633e-08 -2.6520605e-06 -3.0996761e-06 -10.253665 0 Loop time of 23.7308 on 1 procs for 600 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2535440844 -10.2536651689 -10.2536651689 Force two-norm initial, final = 0.0412175 1.08976e-08 Force max component initial, final = 0.0401185 8.10219e-09 Final line search alpha, max atom move = 1 8.10219e-09 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.842 | 22.842 | 22.842 | 0.0 | 96.26 Neigh | 0.044144 | 0.044144 | 0.044144 | 0.0 | 0.19 Comm | 0.32076 | 0.32076 | 0.32076 | 0.0 | 1.35 Output | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.00 Modify | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.06 Other | | 0.5081 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139266 ave 139266 max 139266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139266 Ave neighs/atom = 1200.57 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 : 518511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518511 -10.248705 -10.248705 9.3297318 -1.1780123 1.7704187 27.396789 -10.248705 0 518600 -10.249047 -10.249047 0.35123813 0.63862784 0.37314605 0.041940505 -10.249047 0 518700 -10.249051 -10.249051 -0.098748983 -0.10559676 0.042490115 -0.2331403 -10.249051 0 518800 -10.249053 -10.249053 -0.039064847 -0.027943178 -0.19174103 0.10248967 -10.249053 0 518900 -10.249054 -10.249054 0.0034411492 0.0001182846 -0.012126136 0.022331299 -10.249054 0 519000 -10.249054 -10.249054 0.0012709815 -0.041309901 0.021043422 0.024079424 -10.249054 0 519100 -10.249054 -10.249054 0.0037610805 0.0097487401 0.0056743474 -0.0041398459 -10.249054 0 519200 -10.249054 -10.249054 -0.0046783921 -0.0027048201 -0.0071932398 -0.0041371164 -10.249054 0 519300 -10.249054 -10.249054 0.00043980288 0.00014533703 0.000624928 0.0005491436 -10.249054 0 519400 -10.249054 -10.249054 -3.250284e-05 -3.7290757e-05 -3.2943276e-05 -2.7274487e-05 -10.249054 0 519500 -10.249054 -10.249054 6.9762653e-08 -8.5676041e-09 6.9852569e-08 1.4800299e-07 -10.249054 0 519600 -10.249054 -10.249054 -1.5185396e-09 -1.7180327e-08 -1.8869763e-10 1.2813406e-08 -10.249054 0 519608 -10.249054 -10.249054 -5.9659306e-08 -2.7779924e-08 4.3796288e-08 -1.9499428e-07 -10.249054 0 Loop time of 40.4915 on 1 procs for 1097 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2487045252 -10.2490544157 -10.2490544157 Force two-norm initial, final = 0.0736226 5.30204e-10 Force max component initial, final = 0.0716283 5.09772e-10 Final line search alpha, max atom move = 1 5.09772e-10 Iterations, force evaluations = 1097 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.768 | 38.768 | 38.768 | 0.0 | 95.74 Neigh | 0.086998 | 0.086998 | 0.086998 | 0.0 | 0.21 Comm | 0.57704 | 0.57704 | 0.57704 | 0.0 | 1.43 Output | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.00 Modify | 0.0055442 | 0.0055442 | 0.0055442 | 0.0 | 0.01 Other | | 1.053 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 519608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519608 -10.242856 -10.242856 11.754818 -2.0727629 2.4782554 34.858961 -10.242856 0 519700 -10.243392 -10.243392 -0.10519851 -0.39992906 0.20211991 -0.11778637 -10.243392 0 519800 -10.243394 -10.243394 0.054993803 0.052283609 0.065582534 0.047115267 -10.243394 0 519900 -10.243394 -10.243394 -0.026946025 -0.02151803 -0.027988528 -0.031331517 -10.243394 0 520000 -10.243394 -10.243394 -0.02126203 -0.014676338 0.0020386166 -0.051148368 -10.243394 0 520100 -10.243394 -10.243394 0.00072477508 0.0021500064 0.0040915185 -0.0040671997 -10.243394 0 520200 -10.243394 -10.243394 -0.0059898314 -0.0089254442 -0.005354231 -0.0036898191 -10.243394 0 520300 -10.243394 -10.243394 0.00021883927 -0.00033838134 0.00037747397 0.00061742519 -10.243394 0 520400 -10.243394 -10.243394 6.1255142e-05 6.1559053e-05 6.231501e-05 5.9891364e-05 -10.243394 0 520500 -10.243394 -10.243394 -7.6863079e-06 -2.7844134e-05 7.9052548e-06 -3.1200446e-06 -10.243394 0 520600 -10.243394 -10.243394 5.3818873e-06 2.5291813e-05 -1.1465328e-05 2.3191769e-06 -10.243394 0 520630 -10.243394 -10.243394 -1.7267476e-06 -1.1721191e-05 8.6683425e-06 -2.1273941e-06 -10.243394 0 Loop time of 35.1071 on 1 procs for 1022 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2428558859 -10.2433943991 -10.2433943991 Force two-norm initial, final = 0.0937522 4.26682e-08 Force max component initial, final = 0.091167 3.06713e-08 Final line search alpha, max atom move = 1 3.06713e-08 Iterations, force evaluations = 1022 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.861 | 33.861 | 33.861 | 0.0 | 96.45 Neigh | 0.029427 | 0.029427 | 0.029427 | 0.0 | 0.08 Comm | 0.41516 | 0.41516 | 0.41516 | 0.0 | 1.18 Output | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.00 Modify | 0.010514 | 0.010514 | 0.010514 | 0.0 | 0.03 Other | | 0.7902 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139050 ave 139050 max 139050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139050 Ave neighs/atom = 1198.71 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 : 520630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520630 -10.236856 -10.236856 12.507724 -2.6990716 2.7164665 37.505777 -10.236856 0 520700 -10.237451 -10.237451 -0.66634597 1.0500252 -1.1488809 -1.9001822 -10.237451 0 520800 -10.237459 -10.237459 -0.072523156 -0.17261108 0.20859044 -0.25354884 -10.237459 0 520900 -10.237461 -10.237461 -0.034095119 -0.23261682 0.16458273 -0.034251269 -10.237461 0 521000 -10.237462 -10.237462 0.023480766 0.011007569 0.027091588 0.032343142 -10.237462 0 521100 -10.237462 -10.237462 -0.0011312483 -0.0029914481 -0.00051815465 0.00011585792 -10.237462 0 521200 -10.237462 -10.237462 -0.00022765527 -0.00016760549 -8.9037457e-06 -0.00050645657 -10.237462 0 521208 -10.237462 -10.237462 -0.00060041606 -0.0030041927 2.0474369e-05 0.0011824702 -10.237462 0 Loop time of 16.7348 on 1 procs for 578 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 = -10.2368558284 -10.237461863 -10.237461863 Force two-norm initial, final = 0.100943 8.46219e-06 Force max component initial, final = 0.098129 7.86456e-06 Final line search alpha, max atom move = 1 7.86456e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 96.14 Neigh | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.23 Comm | 0.24398 | 0.24398 | 0.24398 | 0.0 | 1.46 Output | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.00 Modify | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.02 Other | | 0.3611 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138970 ave 138970 max 138970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138970 Ave neighs/atom = 1198.02 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 : 521208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521208 -10.234493 -10.234493 5.8064671 1.3413484 -1.2644802 17.342533 -10.234493 0 521300 -10.234629 -10.234629 -0.039425749 -0.043918689 -0.0089818823 -0.065376674 -10.234629 0 521400 -10.234629 -10.234629 0.11942793 0.10186087 0.12354515 0.13287777 -10.234629 0 521500 -10.234629 -10.234629 -0.011660322 -0.018604825 -0.0021529977 -0.014223143 -10.234629 0 521600 -10.234629 -10.234629 -0.0014212509 0.0017524003 -0.0051276556 -0.00088849753 -10.234629 0 521700 -10.234629 -10.234629 0.00026753085 -0.00078237376 0.00091067354 0.00067429275 -10.234629 0 521800 -10.234629 -10.234629 0.00031491106 6.2233342e-05 0.00046835887 0.00041414096 -10.234629 0 521900 -10.234629 -10.234629 1.1341063e-05 -2.6268215e-05 4.6002455e-05 1.4288949e-05 -10.234629 0 521919 -10.234629 -10.234629 1.286952e-07 -3.9565493e-06 1.6205516e-05 -1.1862881e-05 -10.234629 0 Loop time of 22.7954 on 1 procs for 711 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2344932818 -10.2346288921 -10.2346288921 Force two-norm initial, final = 0.0466884 6.61288e-08 Force max component initial, final = 0.0453946 4.2429e-08 Final line search alpha, max atom move = 0.5 2.12145e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.79 | 21.79 | 21.79 | 0.0 | 95.59 Neigh | 0.030154 | 0.030154 | 0.030154 | 0.0 | 0.13 Comm | 0.29911 | 0.29911 | 0.29911 | 0.0 | 1.31 Output | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.00 Modify | 0.0038598 | 0.0038598 | 0.0038598 | 0.0 | 0.02 Other | | 0.6715 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 1198.05 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 : 521919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521919 -10.228269 -10.228269 12.374871 -2.6859788 2.1346562 37.675935 -10.228269 0 522000 -10.228859 -10.228859 -0.82019301 -0.73620906 -1.2023155 -0.52205451 -10.228859 0 522100 -10.228866 -10.228866 -0.024932438 -0.07969982 0.02073127 -0.015828763 -10.228866 0 522200 -10.228866 -10.228866 -0.01877948 -0.012242551 0.015786241 -0.059882128 -10.228866 0 522300 -10.228866 -10.228866 -0.0038067606 -0.0045688317 -0.0032271371 -0.0036243129 -10.228866 0 522400 -10.228866 -10.228866 -0.0018388331 -0.0087131163 0.0065767501 -0.0033801331 -10.228866 0 522500 -10.228866 -10.228866 0.00090794742 0.0014280825 0.00030778629 0.00098797348 -10.228866 0 522600 -10.228866 -10.228866 2.4693826e-05 6.4150545e-05 -1.205958e-05 2.1990513e-05 -10.228866 0 522700 -10.228866 -10.228866 4.3981025e-06 -8.9594602e-07 -2.1514755e-07 1.4305401e-05 -10.228866 0 522800 -10.228866 -10.228866 7.9522414e-06 7.5560169e-06 1.4304591e-06 1.4870248e-05 -10.228866 0 522900 -10.228866 -10.228866 4.6825874e-07 1.2595872e-06 -1.3557207e-07 2.8076112e-07 -10.228866 0 522968 -10.228866 -10.228866 1.3126107e-07 4.5371878e-09 4.3156696e-07 -4.2320936e-08 -10.228866 0 Loop time of 33.6547 on 1 procs for 1049 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 = -10.2282692963 -10.2288655714 -10.2288655714 Force two-norm initial, final = 0.101285 1.36691e-09 Force max component initial, final = 0.0986396 1.13034e-09 Final line search alpha, max atom move = 1 1.13034e-09 Iterations, force evaluations = 1049 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.218 | 32.218 | 32.218 | 0.0 | 95.73 Neigh | 0.096965 | 0.096965 | 0.096965 | 0.0 | 0.29 Comm | 0.45579 | 0.45579 | 0.45579 | 0.0 | 1.35 Output | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.00 Modify | 0.0057521 | 0.0057521 | 0.0057521 | 0.0 | 0.02 Other | | 0.8768 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139162 ave 139162 max 139162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139162 Ave neighs/atom = 1199.67 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 : 522968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522968 -10.223271 -10.223271 11.015437 -2.7811559 1.9289046 33.898563 -10.223271 0 523000 -10.22372 -10.22372 -0.23579192 -5.6371461 -2.0533484 6.9831188 -10.22372 0 523100 -10.223743 -10.223743 0.81515351 0.42043364 0.68859483 1.336432 -10.223743 0 523200 -10.223748 -10.223748 0.0026284666 0.072410815 0.18143916 -0.24596457 -10.223748 0 523300 -10.22375 -10.22375 0.21038216 0.14393819 -0.11903112 0.60623941 -10.22375 0 523400 -10.223752 -10.223752 0.017471714 0.058394592 -0.0087677809 0.0027883297 -10.223752 0 523500 -10.223752 -10.223752 0.0094640161 -0.021522317 0.016091052 0.033823314 -10.223752 0 523600 -10.223752 -10.223752 0.0020158216 0.0034047742 0.0021209786 0.00052171192 -10.223752 0 523700 -10.223752 -10.223752 -0.00074654956 -0.00017684749 -0.00061572272 -0.0014470785 -10.223752 0 523742 -10.223752 -10.223752 -1.0431929e-06 -4.8315736e-05 -2.1386426e-05 6.6572583e-05 -10.223752 0 Loop time of 25.8117 on 1 procs for 774 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2232705138 -10.2237521537 -10.2237521537 Force two-norm initial, final = 0.0911962 7.03348e-07 Force max component initial, final = 0.0887908 1.7437e-07 Final line search alpha, max atom move = 0.5 8.7185e-08 Iterations, force evaluations = 774 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.582 | 24.582 | 24.582 | 0.0 | 95.24 Neigh | 0.087921 | 0.087921 | 0.087921 | 0.0 | 0.34 Comm | 0.40342 | 0.40342 | 0.40342 | 0.0 | 1.56 Output | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.00 Modify | 0.0043998 | 0.0043998 | 0.0043998 | 0.0 | 0.02 Other | | 0.7328 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139117 ave 139117 max 139117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139117 Ave neighs/atom = 1199.28 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 : 523742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523742 -10.219048 -10.219048 9.3612355 -2.6240702 1.6587509 29.049026 -10.219048 0 523800 -10.219394 -10.219394 0.17495857 -0.12939958 -0.10348123 0.75775653 -10.219394 0 523900 -10.219404 -10.219404 0.0094694921 0.0015638288 0.0206391 0.006205547 -10.219404 0 524000 -10.219404 -10.219404 0.0086693323 0.00078560327 0.012746644 0.01247575 -10.219404 0 524100 -10.219404 -10.219404 7.7296917e-05 0.0027743117 -0.0028486955 0.00030627459 -10.219404 0 524200 -10.219404 -10.219404 -0.00032783493 -0.00093681816 0.00023153783 -0.00027822447 -10.219404 0 524300 -10.219404 -10.219404 0.00037877767 0.00069178323 7.7967407e-05 0.00036658238 -10.219404 0 524400 -10.219404 -10.219404 -0.0001818769 -0.00026541686 -0.000107897 -0.00017231683 -10.219404 0 524446 -10.219404 -10.219404 8.3070181e-07 1.3432632e-05 -8.5159085e-06 -2.4246182e-06 -10.219404 0 Loop time of 21.4984 on 1 procs for 704 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2190477268 -10.2194037323 -10.2194037323 Force two-norm initial, final = 0.0782063 5.83049e-08 Force max component initial, final = 0.0761206 3.52141e-08 Final line search alpha, max atom move = 0.5 1.7607e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 95.54 Neigh | 0.023123 | 0.023123 | 0.023123 | 0.0 | 0.11 Comm | 0.35002 | 0.35002 | 0.35002 | 0.0 | 1.63 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.034536 | 0.034536 | 0.034536 | 0.0 | 0.16 Other | | 0.5504 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139070 ave 139070 max 139070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139070 Ave neighs/atom = 1198.88 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 : 524446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524446 -10.215619 -10.215619 7.6324695 -2.3024238 1.3499557 23.849877 -10.215619 0 524500 -10.21585 -10.21585 0.34651315 2.3938911 -0.20603406 -1.1483176 -10.21585 0 524600 -10.21586 -10.21586 0.085035216 0.034710136 0.22502682 -0.0046313111 -10.21586 0 524700 -10.21586 -10.21586 -0.1237882 -0.049533219 -0.14616665 -0.17566472 -10.21586 0 524800 -10.21586 -10.21586 -0.00031630083 -0.00030242789 -0.00018491476 -0.00046155983 -10.21586 0 524900 -10.21586 -10.21586 0.00011245179 -0.00084803217 0.00085830417 0.00032708336 -10.21586 0 525000 -10.21586 -10.21586 -1.5115088e-07 8.4624142e-06 -1.3465512e-05 4.5496448e-06 -10.21586 0 525018 -10.21586 -10.21586 -3.5201441e-05 -6.9437996e-05 6.2786243e-06 -4.2444951e-05 -10.21586 0 Loop time of 17.0596 on 1 procs for 572 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 = -10.2156185233 -10.2158598783 -10.2158598783 Force two-norm initial, final = 0.0642373 2.14437e-07 Force max component initial, final = 0.0625198 1.82088e-07 Final line search alpha, max atom move = 1 1.82088e-07 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 96.83 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 0.27 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.91 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.10 Other | | 0.3217 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 1198.98 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 : 525018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525018 -10.212976 -10.212976 5.8652908 -1.8672447 1.0339772 18.42914 -10.212976 0 525100 -10.213121 -10.213121 -1.4410758 -1.647149 -0.60846358 -2.0676147 -10.213121 0 525200 -10.213122 -10.213122 -0.0052446173 -0.025494121 0.010129391 -0.00036912172 -10.213122 0 525300 -10.213122 -10.213122 -0.0054643379 0.014694164 -0.0057275614 -0.025359617 -10.213122 0 525400 -10.213122 -10.213122 -0.00029700867 -0.00029099785 -0.00073459549 0.00013456732 -10.213122 0 525500 -10.213122 -10.213122 -0.00038257507 -0.00034084229 -0.00046780923 -0.00033907368 -10.213122 0 525600 -10.213122 -10.213122 -8.2318131e-07 1.3399397e-06 1.3459357e-08 -3.822943e-06 -10.213122 0 525700 -10.213122 -10.213122 7.2689858e-07 7.4884832e-07 1.7326046e-06 -3.0075714e-07 -10.213122 0 525800 -10.213122 -10.213122 -8.1422464e-08 -3.9131802e-08 -2.6780757e-08 -1.7835483e-07 -10.213122 0 525900 -10.213122 -10.213122 4.0440335e-10 8.736647e-08 6.7286953e-08 -1.5344021e-07 -10.213122 0 525961 -10.213122 -10.213122 6.0363164e-08 6.9829599e-08 6.1728081e-08 4.9531813e-08 -10.213122 0 Loop time of 31.2117 on 1 procs for 943 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2129761074 -10.2131224755 -10.2131224755 Force two-norm initial, final = 0.0496622 2.78549e-10 Force max component initial, final = 0.048325 1.83158e-10 Final line search alpha, max atom move = 1 1.83158e-10 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 96.59 Neigh | 0.023452 | 0.023452 | 0.023452 | 0.0 | 0.08 Comm | 0.36304 | 0.36304 | 0.36304 | 0.0 | 1.16 Output | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.00 Modify | 0.0039732 | 0.0039732 | 0.0039732 | 0.0 | 0.01 Other | | 0.6719 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 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 : 525961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525961 -10.211104 -10.211104 4.1442278 -1.3810679 0.73944032 13.074311 -10.211104 0 526000 -10.211175 -10.211175 -0.50304399 -0.52482439 -0.66384991 -0.32045767 -10.211175 0 526100 -10.211177 -10.211177 0.23437615 0.22510434 0.47148078 0.0065433201 -10.211177 0 526200 -10.211178 -10.211178 0.09911132 0.093660662 0.15258651 0.051086788 -10.211178 0 526300 -10.211178 -10.211178 0.019376822 0.055833165 0.0029247617 -0.00062746171 -10.211178 0 526400 -10.211178 -10.211178 0.0079868614 0.003635594 0.010759156 0.0095658337 -10.211178 0 526500 -10.211178 -10.211178 -0.0045633175 -0.004183846 -0.012117058 0.0026109513 -10.211178 0 526600 -10.211178 -10.211178 -0.0025391091 -0.0071279065 0.0068571042 -0.0073465251 -10.211178 0 526685 -10.211178 -10.211178 -1.9500373e-07 1.3268276e-05 3.4526273e-06 -1.7305915e-05 -10.211178 0 Loop time of 24.5284 on 1 procs for 724 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2111035361 -10.2111784833 -10.2111784833 Force two-norm initial, final = 0.0352507 1.92293e-07 Force max component initial, final = 0.034292 4.53909e-08 Final line search alpha, max atom move = 0.5 2.26954e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.482 | 23.482 | 23.482 | 0.0 | 95.73 Neigh | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.08 Comm | 0.36893 | 0.36893 | 0.36893 | 0.0 | 1.50 Output | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.00 Modify | 0.0033855 | 0.0033855 | 0.0033855 | 0.0 | 0.01 Other | | 0.6547 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 1198.64 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526685 -10.209984 -10.209984 2.4792762 -0.81478788 0.44547013 7.8071464 -10.209984 0 526700 -10.210007 -10.210007 0.13440752 0.29042889 0.090731761 0.02206192 -10.210007 0 526800 -10.210011 -10.210011 0.014118616 -0.012485926 0.014337611 0.040504163 -10.210011 0 526900 -10.210011 -10.210011 0.065430774 -0.046911098 0.052305139 0.19089828 -10.210011 0 527000 -10.210012 -10.210012 0.0066448548 -0.007317073 0.017232697 0.010018941 -10.210012 0 527100 -10.210012 -10.210012 0.010750286 -0.0022367746 0.034217959 0.00026967511 -10.210012 0 527200 -10.210012 -10.210012 0.0012988564 0.0028602836 0.0019600767 -0.00092379126 -10.210012 0 527300 -10.210012 -10.210012 0.00094102548 0.00032579331 0.00048614445 0.0020111387 -10.210012 0 527391 -10.210012 -10.210012 -5.9876861e-07 -8.1735297e-06 5.8980492e-06 4.7917464e-07 -10.210012 0 Loop time of 20.0992 on 1 procs for 706 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2099838172 -10.2100115263 -10.2100115263 Force two-norm initial, final = 0.0210563 3.36312e-07 Force max component initial, final = 0.0204807 7.09896e-08 Final line search alpha, max atom move = 0.5 3.54948e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 96.69 Neigh | 0.014407 | 0.014407 | 0.014407 | 0.0 | 0.07 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 1.02 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0033245 | 0.0033245 | 0.0033245 | 0.0 | 0.02 Other | | 0.4416 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139037 ave 139037 max 139037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139037 Ave neighs/atom = 1198.59 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 : 527391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527391 -10.209606 -10.209606 0.83917454 -0.27591695 0.14124584 2.6521947 -10.209606 0 527400 -10.209609 -10.209609 -0.78383331 -0.79416863 -1.1646992 -0.39263212 -10.209609 0 527500 -10.20961 -10.20961 -0.010097717 -0.073115484 -0.016725556 0.059547891 -10.20961 0 527600 -10.20961 -10.20961 -0.0015648629 0.0066906902 -0.0086206338 -0.0027646452 -10.20961 0 527700 -10.20961 -10.20961 -0.00026908818 0.0028697415 -0.0054666012 0.0017895951 -10.20961 0 527800 -10.20961 -10.20961 -0.0017490092 -0.003766361 -0.00019513258 -0.001285534 -10.20961 0 527862 -10.20961 -10.20961 -2.6349332e-05 -0.00037006302 -0.00025926752 0.00055028254 -10.20961 0 Loop time of 17.4821 on 1 procs for 471 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 = -10.2096058985 -10.2096099638 -10.2096099638 Force two-norm initial, final = 0.00718837 1.92232e-06 Force max component initial, final = 0.00695832 1.44373e-06 Final line search alpha, max atom move = 1 1.44373e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.879 | 16.879 | 16.879 | 0.0 | 96.55 Neigh | 0.0072269 | 0.0072269 | 0.0072269 | 0.0 | 0.04 Comm | 0.24033 | 0.24033 | 0.24033 | 0.0 | 1.37 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.01 Other | | 0.3533 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527862 -10.209966 -10.209966 -0.73464082 0.27587621 -0.12787304 -2.3519256 -10.209966 0 527900 -10.209969 -10.209969 -0.20101802 -0.10961946 -0.44442153 -0.049013067 -10.209969 0 528000 -10.209969 -10.209969 -0.11246185 -0.17226355 -0.15936952 -0.0057524876 -10.209969 0 528100 -10.209969 -10.209969 0.040563393 0.023809993 0.096175502 0.0017046841 -10.209969 0 528200 -10.209969 -10.209969 0.0038491984 0.029141151 0.0033422076 -0.020935764 -10.209969 0 528300 -10.209969 -10.209969 0.0061253604 0.0021730464 0.025751539 -0.0095485038 -10.209969 0 528400 -10.209969 -10.209969 5.8880773e-05 0.0055796161 0.0020258148 -0.0074287886 -10.209969 0 528500 -10.209969 -10.209969 -0.0003724358 0.00056443523 9.5641225e-06 -0.0016913068 -10.209969 0 528568 -10.209969 -10.209969 -2.5811612e-08 -9.3931739e-08 -6.4550257e-07 6.6199948e-07 -10.209969 0 Loop time of 22.3758 on 1 procs for 706 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2099659064 -10.209969303 -10.209969303 Force two-norm initial, final = 0.00638821 2.42904e-07 Force max component initial, final = 0.00617076 4.81438e-08 Final line search alpha, max atom move = 0.5 2.40719e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.631 | 21.631 | 21.631 | 0.0 | 96.67 Neigh | 0.0048132 | 0.0048132 | 0.0048132 | 0.0 | 0.02 Comm | 0.25607 | 0.25607 | 0.25607 | 0.0 | 1.14 Output | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.00 Modify | 0.0030937 | 0.0030937 | 0.0030937 | 0.0 | 0.01 Other | | 0.4799 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528568 -10.211069 -10.211069 -2.2917711 0.78236413 -0.42143053 -7.2362468 -10.211069 0 528600 -10.211092 -10.211092 -0.10567302 0.066327203 0.18344716 -0.56679342 -10.211092 0 528700 -10.211093 -10.211093 -0.056298546 0.022636024 -0.17856404 -0.012967624 -10.211093 0 528800 -10.211094 -10.211094 -0.027722189 -0.09651437 0.012768154 0.00057964803 -10.211094 0 528900 -10.211094 -10.211094 -0.0080229072 -0.019185647 0.016754904 -0.021637978 -10.211094 0 529000 -10.211094 -10.211094 0.0018034532 -0.00050926821 0.001359342 0.0045602859 -10.211094 0 529100 -10.211094 -10.211094 0.0015629911 0.0012563102 0.0083964532 -0.0049637899 -10.211094 0 529155 -10.211094 -10.211094 -1.4303173e-05 0.00021634131 0.00027496084 -0.00053421166 -10.211094 0 Loop time of 16.1645 on 1 procs for 587 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 = -10.2110688841 -10.2110939126 -10.2110939126 Force two-norm initial, final = 0.0195223 2.13192e-06 Force max component initial, final = 0.0189851 1.40157e-06 Final line search alpha, max atom move = 1 1.40157e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.628 | 15.628 | 15.628 | 0.0 | 96.68 Neigh | 0.013325 | 0.013325 | 0.013325 | 0.0 | 0.08 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.97 Output | 0.0019977 | 0.0019977 | 0.0019977 | 0.0 | 0.01 Modify | 0.0032353 | 0.0032353 | 0.0032353 | 0.0 | 0.02 Other | | 0.361 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 1198.39 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529155 -10.212926 -10.212926 -3.7734859 1.2651117 -0.67298977 -11.912579 -10.212926 0 529200 -10.212991 -10.212991 0.27612746 0.44100234 0.43127072 -0.043890687 -10.212991 0 529300 -10.212994 -10.212994 0.58272484 0.72282014 0.52352073 0.50183365 -10.212994 0 529400 -10.212995 -10.212995 0.0047673399 -0.019270449 -0.0050407006 0.038613169 -10.212995 0 529500 -10.212995 -10.212995 -0.017465596 -0.025123045 -0.021683808 -0.0055899348 -10.212995 0 529600 -10.212995 -10.212995 0.021954928 0.060625309 0.0068442623 -0.0016047873 -10.212995 0 529700 -10.212995 -10.212995 -3.9295122e-05 -0.00033865914 0.00084648225 -0.00062570847 -10.212995 0 529800 -10.212995 -10.212995 -8.5304693e-05 -9.747034e-06 -0.00014083793 -0.00010532911 -10.212995 0 529861 -10.212995 -10.212995 1.9645822e-08 1.5557744e-07 3.9331747e-08 -1.3597172e-07 -10.212995 0 Loop time of 19.0588 on 1 procs for 706 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2129263708 -10.2129946995 -10.2129946995 Force two-norm initial, final = 0.0321228 2.55089e-08 Force max component initial, final = 0.0312508 5.26566e-09 Final line search alpha, max atom move = 0.5 2.63283e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 96.32 Neigh | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.14 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 1.35 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.01 Other | | 0.4137 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 529861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529861 -10.215555 -10.215555 -5.2612798 1.6780959 -0.93033653 -16.531599 -10.215555 0 529900 -10.215679 -10.215679 0.10551383 0.13501903 0.062289157 0.11923329 -10.215679 0 530000 -10.215688 -10.215688 -0.011050293 -0.076415886 -0.012585989 0.055850995 -10.215688 0 530100 -10.215688 -10.215688 0.0094673167 0.037026353 0.013981899 -0.022606302 -10.215688 0 530200 -10.215688 -10.215688 0.0055191839 -0.0084634768 0.011114928 0.0139061 -10.215688 0 530300 -10.215688 -10.215688 -0.0089611079 -0.014292526 -0.019621967 0.0070311695 -10.215688 0 530400 -10.215688 -10.215688 0.0029296158 -0.0023330044 0.00014492293 0.010976929 -10.215688 0 530500 -10.215688 -10.215688 0.006445318 0.0043379237 0.0061063086 0.0088917217 -10.215688 0 530600 -10.215688 -10.215688 -8.3689326e-05 -5.7674139e-05 -0.00019213511 -1.2587337e-06 -10.215688 0 530700 -10.215688 -10.215688 1.0048892e-05 0.00011030971 -5.7861259e-05 -2.230177e-05 -10.215688 0 530800 -10.215688 -10.215688 2.1477655e-05 4.2019609e-06 3.6702282e-05 2.3528722e-05 -10.215688 0 530900 -10.215688 -10.215688 -7.0673151e-06 -1.4293589e-05 -1.3703555e-06 -5.5380011e-06 -10.215688 0 530918 -10.215688 -10.215688 -8.503704e-09 1.0768481e-07 -2.4657503e-08 -1.0853842e-07 -10.215688 0 Loop time of 32.9942 on 1 procs for 1057 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.215554713 -10.2156876657 -10.2156876657 Force two-norm initial, final = 0.0445475 3.13644e-08 Force max component initial, final = 0.0433605 5.77338e-09 Final line search alpha, max atom move = 0.5 2.88669e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.059 | 32.059 | 32.059 | 0.0 | 97.17 Neigh | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.05 Comm | 0.29122 | 0.29122 | 0.29122 | 0.0 | 0.88 Output | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.00 Modify | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 0.01 Other | | 0.6229 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139140 ave 139140 max 139140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139140 Ave neighs/atom = 1199.48 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530918 -10.218969 -10.218969 -6.7017253 1.9862316 -1.1899355 -20.901472 -10.218969 0 531000 -10.219185 -10.219185 -0.20321599 -0.29087918 0.3281294 -0.6468982 -10.219185 0 531100 -10.219186 -10.219186 0.0020186248 -0.08927571 -0.056559989 0.15189157 -10.219186 0 531200 -10.219186 -10.219186 3.3780146e-05 0.00016192302 0.00035243404 -0.00041301663 -10.219186 0 531278 -10.219186 -10.219186 4.1876448e-07 1.1136455e-05 -2.3778108e-05 1.3897947e-05 -10.219186 0 Loop time of 9.64556 on 1 procs for 360 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2189694205 -10.2191864419 -10.2191864419 Force two-norm initial, final = 0.056291 1.22316e-07 Force max component initial, final = 0.0548089 6.2335e-08 Final line search alpha, max atom move = 0.5 3.11675e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2593 | 9.2593 | 9.2593 | 0.0 | 96.00 Neigh | 0.086151 | 0.086151 | 0.086151 | 0.0 | 0.89 Comm | 0.097241 | 0.097241 | 0.097241 | 0.0 | 1.01 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.01 Other | | 0.2014 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139085 ave 139085 max 139085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139085 Ave neighs/atom = 1199.01 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 : 531278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531278 -10.223173 -10.223173 -8.0772681 2.1887617 -1.413139 -25.007427 -10.223173 0 531300 -10.223451 -10.223451 0.46979243 0.53443166 0.40818796 0.46675766 -10.223451 0 531400 -10.22349 -10.22349 0.098308826 0.32603462 0.13892191 -0.17003005 -10.22349 0 531500 -10.22349 -10.22349 -0.01423164 -0.073066675 -0.032095081 0.062466835 -10.22349 0 531600 -10.22349 -10.22349 0.010193763 0.046685119 -0.004249605 -0.011854224 -10.22349 0 531700 -10.22349 -10.22349 -0.0024998363 0.019912786 -0.044286626 0.016874331 -10.22349 0 531800 -10.22349 -10.22349 -0.0013877236 -0.0062247372 -0.0012855737 0.00334714 -10.22349 0 531900 -10.22349 -10.22349 -0.00095385084 0.0011083325 -0.0059124801 0.0019425951 -10.22349 0 532000 -10.22349 -10.22349 0.00042640802 0.0017299508 -0.0010793752 0.00062864842 -10.22349 0 532100 -10.22349 -10.22349 -0.00042829088 -8.7070195e-05 -0.00029258999 -0.00090521246 -10.22349 0 532200 -10.22349 -10.22349 0.00054621405 9.6652611e-05 0.00096475249 0.00057723704 -10.22349 0 532300 -10.22349 -10.22349 -0.00039868846 -0.00022511754 -0.00073638339 -0.00023456444 -10.22349 0 532400 -10.22349 -10.22349 3.0404202e-05 5.6386962e-05 -5.9592272e-06 4.0784872e-05 -10.22349 0 532500 -10.22349 -10.22349 1.2460365e-07 -8.6825011e-08 1.8461122e-07 2.7602473e-07 -10.22349 0 532600 -10.22349 -10.22349 1.5829872e-09 3.1269474e-08 1.7668379e-08 -4.4188891e-08 -10.22349 0 532696 -10.22349 -10.22349 -5.9952815e-11 1.9200058e-10 -2.3353942e-11 -3.4850508e-10 -10.22349 0 Loop time of 35.2497 on 1 procs for 1418 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2231731111 -10.2234901062 -10.2234901062 Force two-norm initial, final = 0.0673017 7.32375e-12 Force max component initial, final = 0.0655556 1.46319e-12 Final line search alpha, max atom move = 0.5 7.31596e-13 Iterations, force evaluations = 1418 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.241 | 34.241 | 34.241 | 0.0 | 97.14 Neigh | 0.047477 | 0.047477 | 0.047477 | 0.0 | 0.13 Comm | 0.33881 | 0.33881 | 0.33881 | 0.0 | 0.96 Output | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.00 Modify | 0.0039964 | 0.0039964 | 0.0039964 | 0.0 | 0.01 Other | | 0.6177 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139121 ave 139121 max 139121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139121 Ave neighs/atom = 1199.32 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532696 -10.228138 -10.228138 -9.3075527 2.2961734 -1.6082518 -28.61058 -10.228138 0 532700 -10.228334 -10.228334 -1.5784199 4.742321 23.213924 -32.691505 -10.228334 0 532800 -10.228561 -10.228561 0.11009931 -0.035762356 -0.24831023 0.61437052 -10.228561 0 532900 -10.228562 -10.228562 -0.018122669 -0.049086216 0.027952148 -0.033233938 -10.228562 0 533000 -10.228562 -10.228562 0.049380807 0.088785693 -0.0022295657 0.061586295 -10.228562 0 533100 -10.228562 -10.228562 -0.015790453 -0.029414282 -0.007209335 -0.010747742 -10.228562 0 533157 -10.228562 -10.228562 -2.4947102e-05 -6.3575711e-05 -7.2276237e-05 6.1010642e-05 -10.228562 0 Loop time of 12.8828 on 1 procs for 461 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.228138152 -10.228562361 -10.228562361 Force two-norm initial, final = 0.0769544 5.7504e-07 Force max component initial, final = 0.0749734 1.89328e-07 Final line search alpha, max atom move = 0.5 9.4664e-08 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.476 | 12.476 | 12.476 | 0.0 | 96.84 Neigh | 0.04639 | 0.04639 | 0.04639 | 0.0 | 0.36 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.86 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.2472 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139133 ave 139133 max 139133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139133 Ave neighs/atom = 1199.42 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 : 533157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533157 -10.233771 -10.233771 -10.348242 2.1697495 -1.761903 -31.452572 -10.233771 0 533200 -10.234251 -10.234251 -0.19200552 0.14236984 2.9687443 -3.6871307 -10.234251 0 533300 -10.234292 -10.234292 0.46170963 0.85856685 -0.1941194 0.72068143 -10.234292 0 533400 -10.234294 -10.234294 0.014058175 0.0085180618 0.016758169 0.016898295 -10.234294 0 533500 -10.234294 -10.234294 0.0021501044 0.0022989923 -0.0090475389 0.01319886 -10.234294 0 533600 -10.234294 -10.234294 2.8671525e-05 -0.00046694992 -0.00021102704 0.00076399154 -10.234294 0 533700 -10.234294 -10.234294 -0.00044740351 0.00098681061 -6.5952029e-05 -0.0022630691 -10.234294 0 533800 -10.234294 -10.234294 7.595901e-05 3.4655696e-05 7.7675992e-07 0.00019244457 -10.234294 0 533877 -10.234294 -10.234294 -2.829673e-09 -5.1026825e-06 3.9934959e-06 1.1006976e-06 -10.234294 0 Loop time of 17.9862 on 1 procs for 720 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2337710397 -10.2342935595 -10.2342935595 Force two-norm initial, final = 0.0845276 2.34267e-08 Force max component initial, final = 0.0823862 1.33585e-08 Final line search alpha, max atom move = 0.5 6.67924e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.439 | 17.439 | 17.439 | 0.0 | 96.96 Neigh | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.33 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.85 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.01 Other | | 0.3327 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 1198.32 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 : 533877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533877 -10.239863 -10.239863 -10.898055 1.8956397 -1.7569392 -32.832865 -10.239863 0 533900 -10.240373 -10.240373 0.42518277 1.5628747 1.348091 -1.6354174 -10.240373 0 534000 -10.240443 -10.240443 0.14958662 -0.1857981 0.45219454 0.18236343 -10.240443 0 534100 -10.240445 -10.240445 -0.015366669 -0.027180875 -0.031380033 0.012460901 -10.240445 0 534200 -10.240445 -10.240445 0.0079697556 4.1377558e-05 0.035763532 -0.011895643 -10.240445 0 534300 -10.240445 -10.240445 0.0042308518 0.0090083277 0.00012022912 0.0035639986 -10.240445 0 534400 -10.240445 -10.240445 0.0043807212 0.00034218534 0.0066603579 0.0061396202 -10.240445 0 534500 -10.240445 -10.240445 0.00013839784 -0.00055409799 0.00043202101 0.00053727049 -10.240445 0 534583 -10.240445 -10.240445 -1.2636135e-07 2.0724379e-07 -1.3465255e-07 -4.5167528e-07 -10.240445 0 Loop time of 16.8383 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2398625864 -10.240444804 -10.240444804 Force two-norm initial, final = 0.0881769 1.42342e-07 Force max component initial, final = 0.0859623 3.03523e-08 Final line search alpha, max atom move = 0.5 1.51761e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.318 | 16.318 | 16.318 | 0.0 | 96.91 Neigh | 0.072167 | 0.072167 | 0.072167 | 0.0 | 0.43 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.86 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.01 Other | | 0.3013 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 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 : 534583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534583 -10.246011 -10.246011 -10.779425 1.3398928 -1.5811995 -32.096968 -10.246011 0 534600 -10.24649 -10.24649 0.035800428 -0.41792861 0.77125298 -0.24592309 -10.24649 0 534700 -10.246558 -10.246558 0.3083269 0.31077024 0.78872462 -0.17451418 -10.246558 0 534800 -10.246575 -10.246575 0.085872833 -0.02715471 0.23025202 0.054521183 -10.246575 0 534900 -10.246576 -10.246576 0.023232924 0.057597876 -0.010945565 0.023046462 -10.246576 0 535000 -10.246576 -10.246576 0.040879296 0.053258255 0.052815844 0.01656379 -10.246576 0 535100 -10.246576 -10.246576 -0.016171883 -0.018102045 -0.012214987 -0.018198615 -10.246576 0 535200 -10.246576 -10.246576 0.0050601362 0.011566116 -0.0052898543 0.008904147 -10.246576 0 535300 -10.246576 -10.246576 -0.0038611307 -0.0048524269 -0.0025145156 -0.0042164498 -10.246576 0 535400 -10.246576 -10.246576 0.00080052064 0.00048173867 0.00081510553 0.0011047177 -10.246576 0 535500 -10.246576 -10.246576 -2.4305557e-05 3.24869e-05 -2.2663477e-05 -8.2740093e-05 -10.246576 0 535600 -10.246576 -10.246576 1.336098e-05 -3.1461998e-07 -5.249662e-06 4.5647223e-05 -10.246576 0 535633 -10.246576 -10.246576 1.9720381e-07 9.6144865e-07 3.2730498e-06 -3.6428871e-06 -10.246576 0 Loop time of 25.3362 on 1 procs for 1050 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 = -10.2460114245 -10.246575691 -10.246575691 Force two-norm initial, final = 0.0861243 1.51878e-08 Force max component initial, final = 0.0839961 9.53393e-09 Final line search alpha, max atom move = 1 9.53393e-09 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.523 | 24.523 | 24.523 | 0.0 | 96.79 Neigh | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.47 Comm | 0.1778 | 0.1778 | 0.1778 | 0.0 | 0.70 Output | 0.012791 | 0.012791 | 0.012791 | 0.0 | 0.05 Modify | 0.0092165 | 0.0092165 | 0.0092165 | 0.0 | 0.04 Other | | 0.493 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139142 ave 139142 max 139142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139142 Ave neighs/atom = 1199.5 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 : 535633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535633 -10.251559 -10.251559 -9.5665743 0.5090501 -1.0954614 -28.113312 -10.251559 0 535700 -10.251984 -10.251984 -0.47805004 -1.4892186 -0.037314831 0.092383344 -10.251984 0 535800 -10.251995 -10.251995 -0.027124083 0.019503814 0.020521075 -0.12139714 -10.251995 0 535900 -10.251995 -10.251995 0.036308672 -0.07428288 0.015100184 0.16810871 -10.251995 0 536000 -10.251995 -10.251995 0.026869497 0.042180366 0.034373139 0.0040549869 -10.251995 0 536100 -10.251995 -10.251995 0.0083377968 0.02818512 -0.037396749 0.034225019 -10.251995 0 536200 -10.251995 -10.251995 -0.00047189426 -0.0010689903 0.00022077552 -0.000567468 -10.251995 0 536300 -10.251995 -10.251995 -1.3863014e-05 7.8358783e-06 -1.4323323e-05 -3.5101596e-05 -10.251995 0 536349 -10.251995 -10.251995 1.3637994e-07 1.7569752e-07 -2.4122294e-08 2.5756459e-07 -10.251995 0 Loop time of 16.0241 on 1 procs for 716 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2515593653 -10.2519953184 -10.2519953184 Force two-norm initial, final = 0.0753657 1.87158e-08 Force max component initial, final = 0.0735381 4.34299e-09 Final line search alpha, max atom move = 0.5 2.1715e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 96.82 Neigh | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.73 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.70 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 0.2782 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139331 ave 139331 max 139331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139331 Ave neighs/atom = 1201.13 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 : 536349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536349 -10.255607 -10.255607 -6.8661878 -0.47165115 -0.20068484 -19.926228 -10.255607 0 536400 -10.255821 -10.255821 -0.14578899 0.77758905 0.80360098 -2.018557 -10.255821 0 536500 -10.255826 -10.255826 0.12143401 -0.0058650814 0.15122852 0.21893858 -10.255826 0 536600 -10.255827 -10.255827 0.12944289 -0.11056586 0.19792681 0.30096772 -10.255827 0 536700 -10.255827 -10.255827 -0.026553304 -0.080676603 0.03294885 -0.031932159 -10.255827 0 536800 -10.255828 -10.255828 -0.035664162 -0.022267868 -0.025768774 -0.058955844 -10.255828 0 536900 -10.255828 -10.255828 -0.033324968 -0.028273048 -0.041424337 -0.03027752 -10.255828 0 537000 -10.255828 -10.255828 -0.00056405875 -0.0015381422 -0.00099341178 0.00083937775 -10.255828 0 537100 -10.255828 -10.255828 0.00022853281 0.00022472267 0.00027301313 0.00018786264 -10.255828 0 537200 -10.255828 -10.255828 -3.0683146e-05 -2.3412835e-05 -3.5334755e-05 -3.3301847e-05 -10.255828 0 537300 -10.255828 -10.255828 1.9323191e-07 2.1226323e-07 -5.2476305e-08 4.1990881e-07 -10.255828 0 537330 -10.255828 -10.255828 1.3489133e-07 2.5433588e-07 1.9922889e-07 -4.8890759e-08 -10.255828 0 Loop time of 21.1717 on 1 procs for 981 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 = -10.2556066391 -10.2558279433 -10.2558279433 Force two-norm initial, final = 0.0534225 8.64793e-10 Force max component initial, final = 0.0521027 6.64805e-10 Final line search alpha, max atom move = 1 6.64805e-10 Iterations, force evaluations = 981 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.621 | 20.621 | 20.621 | 0.0 | 97.40 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 0.15 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 0.74 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.0023203 | 0.0023203 | 0.0023203 | 0.0 | 0.01 Other | | 0.3588 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139372 ave 139372 max 139372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139372 Ave neighs/atom = 1201.48 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 : 537330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537330 -10.257264 -10.257264 -2.7521821 -1.5616663 1.0624438 -7.7573238 -10.257264 0 537400 -10.257303 -10.257303 -0.048519238 0.055625192 -0.095423774 -0.10575913 -10.257303 0 537500 -10.257303 -10.257303 -0.01050336 0.0026012464 0.010439816 -0.044551144 -10.257303 0 537600 -10.257304 -10.257304 -0.006843547 -0.012449281 -0.0019532541 -0.0061281059 -10.257304 0 537700 -10.257304 -10.257304 -3.9377067e-05 -0.00017834068 9.221921e-05 -3.2009729e-05 -10.257304 0 537800 -10.257304 -10.257304 5.931167e-05 -6.4269028e-05 0.00018011351 6.2090531e-05 -10.257304 0 537831 -10.257304 -10.257304 0.00011578511 8.6124987e-05 0.00014851688 0.00011271348 -10.257304 0 Loop time of 11.4159 on 1 procs for 501 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 = -10.2572635361 -10.257303596 -10.257303596 Force two-norm initial, final = 0.0214823 5.38545e-07 Force max component initial, final = 0.0202784 3.88189e-07 Final line search alpha, max atom move = 1 3.88189e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 97.89 Neigh | 0.0086942 | 0.0086942 | 0.0086942 | 0.0 | 0.08 Comm | 0.06717 | 0.06717 | 0.06717 | 0.0 | 0.59 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.1633 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537831 -10.256136 -10.256136 2.1372233 -2.54651 2.4648687 6.4933112 -10.256136 0 537900 -10.256163 -10.256163 -0.22697665 -0.80391925 0.21686446 -0.093875148 -10.256163 0 538000 -10.256165 -10.256165 0.16086666 0.27541395 0.19999211 0.0071939171 -10.256165 0 538100 -10.256165 -10.256165 -0.063409264 -0.033929131 -0.20135916 0.045060495 -10.256165 0 538200 -10.256165 -10.256165 -0.024360212 -0.043854917 -0.052407856 0.023182138 -10.256165 0 538300 -10.256166 -10.256166 0.0062143894 0.010160194 -0.0039562591 0.012439233 -10.256166 0 538400 -10.256166 -10.256166 0.00025557059 0.0012980443 -0.00068184611 0.0001505136 -10.256166 0 538500 -10.256166 -10.256166 -0.00032437779 -0.00017498078 -0.00051065151 -0.00028750106 -10.256166 0 538600 -10.256166 -10.256166 -0.00020758545 0.00078143698 -0.0010907716 -0.00031342179 -10.256166 0 538672 -10.256166 -10.256166 4.152927e-07 -2.1533068e-07 1.0953862e-06 3.6582257e-07 -10.256166 0 Loop time of 19.5342 on 1 procs for 841 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2561360784 -10.2561655525 -10.2561655525 Force two-norm initial, final = 0.0198503 4.50106e-09 Force max component initial, final = 0.0169724 2.86319e-09 Final line search alpha, max atom move = 0.5 1.4316e-09 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.057 | 19.057 | 19.057 | 0.0 | 97.56 Neigh | 0.0097539 | 0.0097539 | 0.0097539 | 0.0 | 0.05 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.73 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.01 Other | | 0.3227 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139416 ave 139416 max 139416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139416 Ave neighs/atom = 1201.86 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538672 -10.252647 -10.252647 6.516102 -3.3739509 3.5832417 19.339015 -10.252647 0 538700 -10.252816 -10.252816 -2.7621075 -4.7794065 -2.3213442 -1.1855717 -10.252816 0 538800 -10.252832 -10.252832 0.017924931 -0.024308816 0.03436725 0.043716357 -10.252832 0 538900 -10.252832 -10.252832 0.015421656 0.01057589 0.0064015283 0.02928755 -10.252832 0 539000 -10.252832 -10.252832 -0.0062909478 0.016304077 -0.0008386784 -0.034338242 -10.252832 0 539100 -10.252832 -10.252832 0.0056673544 0.0063976596 0.004599959 0.0060044446 -10.252832 0 539200 -10.252832 -10.252832 0.0030804935 0.0042759603 0.0025383369 0.0024271832 -10.252832 0 539300 -10.252832 -10.252832 0.00060248255 0.00093658243 4.2904928e-05 0.00082796029 -10.252832 0 539400 -10.252832 -10.252832 -4.1092126e-06 -0.00045105799 0.0007994969 -0.00036076655 -10.252832 0 539500 -10.252832 -10.252832 7.7475651e-06 6.0541625e-07 -1.2562494e-05 3.5199773e-05 -10.252832 0 539600 -10.252832 -10.252832 -4.642985e-07 -7.0006744e-07 -3.9788881e-07 -2.9493926e-07 -10.252832 0 539700 -10.252832 -10.252832 4.7495467e-08 -1.7367532e-07 3.0926722e-07 6.8945004e-09 -10.252832 0 539800 -10.252832 -10.252832 -1.9956689e-09 2.7623861e-09 -6.0164583e-09 -2.7329344e-09 -10.252832 0 539900 -10.252832 -10.252832 1.8910051e-10 -3.3124106e-10 -4.5078675e-10 1.3493294e-09 -10.252832 0 539920 -10.252832 -10.252832 -2.3951852e-10 -4.1992288e-10 2.2167813e-10 -5.203108e-10 -10.252832 0 Loop time of 29.8955 on 1 procs for 1248 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 = -10.2526474601 -10.2528319192 -10.2528319192 Force two-norm initial, final = 0.0534203 1.86755e-12 Force max component initial, final = 0.0505527 1.36002e-12 Final line search alpha, max atom move = 1 1.36002e-12 Iterations, force evaluations = 1248 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.225 | 29.225 | 29.225 | 0.0 | 97.76 Neigh | 0.013737 | 0.013737 | 0.013737 | 0.0 | 0.05 Comm | 0.18812 | 0.18812 | 0.18812 | 0.0 | 0.63 Output | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.00 Modify | 0.0031719 | 0.0031719 | 0.0031719 | 0.0 | 0.01 Other | | 0.4644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139266 ave 139266 max 139266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139266 Ave neighs/atom = 1200.57 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539920 -10.247762 -10.247762 9.5149324 -3.8339826 4.2343307 28.144449 -10.247762 0 540000 -10.24811 -10.24811 -1.1556531 -0.37492219 -2.293687 -0.79835002 -10.24811 0 540100 -10.248121 -10.248121 -0.28685756 -1.1389764 -0.16062009 0.43902378 -10.248121 0 540200 -10.248124 -10.248124 0.28856327 0.17841635 0.55866744 0.12860601 -10.248124 0 540300 -10.248127 -10.248127 -0.14503464 0.016022633 -0.39671112 -0.054415439 -10.248127 0 540400 -10.248127 -10.248127 0.012324442 -0.05971469 0.022297004 0.074391012 -10.248127 0 540500 -10.248127 -10.248127 -0.0003427133 -0.0010917135 0.0072602886 -0.007196715 -10.248127 0 540600 -10.248127 -10.248127 0.00036314606 0.00063393079 -0.00016511848 0.00062062588 -10.248127 0 540700 -10.248127 -10.248127 -7.9066495e-05 0.0010511775 -0.00033233612 -0.00095604091 -10.248127 0 540800 -10.248127 -10.248127 -0.00015583958 -0.00023294335 -0.00013423508 -0.0001003403 -10.248127 0 540900 -10.248127 -10.248127 0.00015739324 -9.4178658e-05 0.00018363472 0.00038272367 -10.248127 0 541000 -10.248127 -10.248127 4.9314023e-05 0.00011545482 5.2638298e-05 -2.0151046e-05 -10.248127 0 541094 -10.248127 -10.248127 -8.914749e-05 -0.00011074386 -7.3476172e-05 -8.3222433e-05 -10.248127 0 Loop time of 27.5544 on 1 procs for 1174 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 = -10.2477615272 -10.2481268438 -10.2481268438 Force two-norm initial, final = 0.0768683 4.12437e-07 Force max component initial, final = 0.0735868 2.89693e-07 Final line search alpha, max atom move = 1 2.89693e-07 Iterations, force evaluations = 1174 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.894 | 26.894 | 26.894 | 0.0 | 97.60 Neigh | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.08 Comm | 0.21668 | 0.21668 | 0.21668 | 0.0 | 0.79 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.0029931 | 0.0029931 | 0.0029931 | 0.0 | 0.01 Other | | 0.4187 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139078 ave 139078 max 139078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139078 Ave neighs/atom = 1198.95 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 : 541094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541094 -10.242421 -10.242421 10.840154 -4.0242513 4.3491232 32.195591 -10.242421 0 541100 -10.242729 -10.242729 -6.3666737 -11.255756 -4.7535117 -3.0907531 -10.242729 0 541200 -10.242881 -10.242881 0.76234594 0.46412721 1.0361137 0.78679689 -10.242881 0 541300 -10.242881 -10.242881 -0.0040022916 0.033693513 -0.025377923 -0.020322464 -10.242881 0 541400 -10.242881 -10.242881 -0.01289551 -0.01589228 -0.018715691 -0.0040785595 -10.242881 0 541500 -10.242881 -10.242881 0.0068323884 0.0070597037 0.0044294258 0.0090080356 -10.242881 0 541600 -10.242881 -10.242881 0.0022162848 -0.0085012239 0.00045357072 0.014696508 -10.242881 0 541700 -10.242881 -10.242881 -0.0017450411 -0.004343728 -0.005962792 0.0050713967 -10.242881 0 541702 -10.242881 -10.242881 0.0015241277 0.0023101974 0.0021474106 0.00011477494 -10.242881 0 Loop time of 14.6408 on 1 procs for 608 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 = -10.2424207227 -10.2428812786 -10.2428812786 Force two-norm initial, final = 0.0876136 1.01546e-05 Force max component initial, final = 0.0842063 6.04538e-06 Final line search alpha, max atom move = 1 6.04538e-06 Iterations, force evaluations = 608 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 97.52 Neigh | 0.042721 | 0.042721 | 0.042721 | 0.0 | 0.29 Comm | 0.092643 | 0.092643 | 0.092643 | 0.0 | 0.63 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.2254 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141098 ave 141098 max 141098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141098 Ave neighs/atom = 1216.36 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 : 541702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541702 -10.237258 -10.237258 10.798242 -3.9322271 4.0598569 32.267097 -10.237258 0 541800 -10.237711 -10.237711 -0.17922279 -0.44647279 -0.38063816 0.28944257 -10.237711 0 541900 -10.237713 -10.237713 -0.038034564 -0.053608706 0.036879403 -0.09737439 -10.237713 0 542000 -10.237713 -10.237713 0.018350068 0.04682122 -0.0010622648 0.0092912492 -10.237713 0 542100 -10.237713 -10.237713 -0.0031825967 0.0030911936 -0.0099818374 -0.0026571463 -10.237713 0 542200 -10.237713 -10.237713 0.013092853 0.01946375 -0.0022461074 0.022060918 -10.237713 0 542300 -10.237713 -10.237713 -0.0017064822 0.00053392853 -0.002705039 -0.002948336 -10.237713 0 542400 -10.237713 -10.237713 -0.0012712046 -0.0022722264 -0.0036717509 0.0021303635 -10.237713 0 542500 -10.237713 -10.237713 0.00053533015 1.0041776e-05 0.001105265 0.00049068368 -10.237713 0 542521 -10.237713 -10.237713 -0.00062681168 -0.0013688604 -0.00011006042 -0.00040151417 -10.237713 0 Loop time of 16.2298 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2372584914 -10.2377133294 -10.2377133294 Force two-norm initial, final = 0.0876709 3.97593e-06 Force max component initial, final = 0.0844254 3.58335e-06 Final line search alpha, max atom move = 1 3.58335e-06 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.849 | 15.849 | 15.849 | 0.0 | 97.66 Neigh | 0.032224 | 0.032224 | 0.032224 | 0.0 | 0.20 Comm | 0.097799 | 0.097799 | 0.097799 | 0.0 | 0.60 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.01 Other | | 0.2483 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139150 ave 139150 max 139150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139150 Ave neighs/atom = 1199.57 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 : 542521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542521 -10.232623 -10.232623 9.8838944 -3.6511501 3.5456031 29.75723 -10.232623 0 542600 -10.233005 -10.233005 0.62024223 -0.13552325 1.4597446 0.53650536 -10.233005 0 542700 -10.233007 -10.233007 0.03498891 0.055412003 0.10668041 -0.057125686 -10.233007 0 542800 -10.233007 -10.233007 0.029580582 0.052168483 0.065902684 -0.029329421 -10.233007 0 542900 -10.233007 -10.233007 0.03360432 2.8421956e-05 0.035610865 0.065173672 -10.233007 0 543000 -10.233007 -10.233007 -0.0040046206 0.0081505667 -0.021232193 0.0010677648 -10.233007 0 543100 -10.233007 -10.233007 -0.00013701593 0.00025911116 0.00044168157 -0.0011118405 -10.233007 0 543200 -10.233007 -10.233007 -0.00036176291 -0.00064956182 -0.00015121883 -0.0002845081 -10.233007 0 543227 -10.233007 -10.233007 4.0957573e-07 -1.003932e-05 -6.6488987e-07 1.1932937e-05 -10.233007 0 Loop time of 14.1625 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2326232691 -10.2330072185 -10.2330072185 Force two-norm initial, final = 0.0807909 6.44936e-07 Force max component initial, final = 0.0778886 1.4408e-07 Final line search alpha, max atom move = 0.5 7.204e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.822 | 13.822 | 13.822 | 0.0 | 97.60 Neigh | 0.038269 | 0.038269 | 0.038269 | 0.0 | 0.27 Comm | 0.085492 | 0.085492 | 0.085492 | 0.0 | 0.60 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.2148 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 1199.84 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 : 543227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543227 -10.228683 -10.228683 8.5008275 -3.1689999 2.9421141 25.729368 -10.228683 0 543300 -10.228957 -10.228957 0.4416036 0.052713074 1.3876086 -0.11551091 -10.228957 0 543400 -10.228965 -10.228965 0.25810859 0.59783525 -0.19026376 0.36675427 -10.228965 0 543500 -10.228967 -10.228967 -0.025864114 0.11813362 -0.35762755 0.16190158 -10.228967 0 543600 -10.22897 -10.22897 -0.13145795 0.51689148 -0.14605886 -0.76520648 -10.22897 0 543700 -10.22897 -10.22897 -0.0012868803 -0.0015765043 -0.02699165 0.024707513 -10.22897 0 543800 -10.228971 -10.228971 -0.0012391819 -0.013103938 0.066451666 -0.057065274 -10.228971 0 543900 -10.228971 -10.228971 0.0088840385 0.0090458221 0.0036250554 0.013981238 -10.228971 0 544000 -10.228971 -10.228971 0.0005126594 0.00080988882 0.0024147428 -0.0016866534 -10.228971 0 544100 -10.228971 -10.228971 7.5286117e-05 -0.00038632457 9.8883888e-05 0.00051329903 -10.228971 0 544200 -10.228971 -10.228971 -0.00025838717 -0.00053727311 -0.00024478324 6.8948279e-06 -10.228971 0 544284 -10.228971 -10.228971 -8.1224267e-07 -8.4029402e-07 -6.1828476e-07 -9.7814923e-07 -10.228971 0 Loop time of 20.9388 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2286832713 -10.2289705719 -10.2289705719 Force two-norm initial, final = 0.0698185 6.82142e-08 Force max component initial, final = 0.0673705 1.16596e-08 Final line search alpha, max atom move = 0.5 5.8298e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.476 | 20.476 | 20.476 | 0.0 | 97.79 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 0.09 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.59 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.01 Other | | 0.3185 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 544284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544284 -10.225511 -10.225511 6.8584334 -2.633846 2.3218893 20.887257 -10.225511 0 544300 -10.225673 -10.225673 1.6690353 0.4949518 1.2743824 3.2377718 -10.225673 0 544400 -10.225699 -10.225699 0.12690686 0.16700789 -0.056383308 0.270096 -10.225699 0 544500 -10.225701 -10.225701 -0.02375956 0.27241469 -0.071268039 -0.27242533 -10.225701 0 544600 -10.225702 -10.225702 0.031343337 0.05501951 0.045786733 -0.0067762309 -10.225702 0 544700 -10.225702 -10.225702 -0.010881371 -0.055186368 -0.02798244 0.050524694 -10.225702 0 544800 -10.225702 -10.225702 0.00015659501 0.00035727374 -0.00010369434 0.00021620564 -10.225702 0 544898 -10.225702 -10.225702 -1.3198719e-06 2.1214885e-06 -6.7150986e-06 6.3399424e-07 -10.225702 0 Loop time of 12.3026 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.225510857 -10.2257019921 -10.2257019921 Force two-norm initial, final = 0.0566814 3.45059e-08 Force max component initial, final = 0.0547095 1.7593e-08 Final line search alpha, max atom move = 1 1.7593e-08 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.004 | 12.004 | 12.004 | 0.0 | 97.57 Neigh | 0.036507 | 0.036507 | 0.036507 | 0.0 | 0.30 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 0.60 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.1866 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139108 ave 139108 max 139108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139108 Ave neighs/atom = 1199.21 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 : 544898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544898 -10.223131 -10.223131 5.1478054 -1.986754 1.7086277 15.721543 -10.223131 0 544900 -10.223137 -10.223137 -0.074210726 0.97060538 0.7669079 -1.9601455 -10.223137 0 545000 -10.22324 -10.22324 0.53377836 0.48975969 0.76359976 0.34797562 -10.22324 0 545100 -10.22324 -10.22324 -0.0077611809 -0.020981279 -0.073701051 0.071398787 -10.22324 0 545200 -10.22324 -10.22324 -0.053918276 -0.04854337 -0.02985545 -0.083356008 -10.22324 0 545300 -10.22324 -10.22324 -5.9643547e-05 2.7552971e-05 0.00032005312 -0.00052653673 -10.22324 0 545400 -10.22324 -10.22324 -1.6475234e-05 -0.00011255521 -1.1400348e-05 7.4529854e-05 -10.22324 0 545500 -10.22324 -10.22324 1.5918461e-06 -1.3056857e-05 -5.9227793e-06 2.3755175e-05 -10.22324 0 545511 -10.22324 -10.22324 -7.4761689e-06 -2.4173047e-05 -3.8883007e-05 4.0627547e-05 -10.22324 0 Loop time of 12.2945 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 = -10.2231305071 -10.2232403339 -10.2232403339 Force two-norm initial, final = 0.0426569 1.70628e-07 Force max component initial, final = 0.0411902 1.06443e-07 Final line search alpha, max atom move = 1 1.06443e-07 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 97.60 Neigh | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.25 Comm | 0.074476 | 0.074476 | 0.074476 | 0.0 | 0.61 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.1878 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139059 ave 139059 max 139059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139059 Ave neighs/atom = 1198.78 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545511 -10.221545 -10.221545 3.3949815 -1.3664823 1.1142702 10.437156 -10.221545 0 545600 -10.221595 -10.221595 -0.060828622 -0.057351588 -0.057905132 -0.067229147 -10.221595 0 545700 -10.221595 -10.221595 -0.0063259026 0.045095336 0.045531664 -0.10960471 -10.221595 0 545800 -10.221595 -10.221595 0.045827858 0.046350094 0.044884119 0.046249362 -10.221595 0 545900 -10.221595 -10.221595 0.00027375953 -0.0005808869 0.00024896648 0.001153199 -10.221595 0 546000 -10.221595 -10.221595 -0.00020287273 -0.00084802786 -0.00060394702 0.00084335669 -10.221595 0 546100 -10.221595 -10.221595 -0.00055537274 -0.000605693 -0.0010918874 3.1462144e-05 -10.221595 0 546147 -10.221595 -10.221595 -0.00038946207 -0.00031997994 0.00064739385 -0.0014958001 -10.221595 0 Loop time of 12.736 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2215450601 -10.2215948223 -10.2215948223 Force two-norm initial, final = 0.0283381 4.39815e-06 Force max component initial, final = 0.0273509 3.91977e-06 Final line search alpha, max atom move = 1 3.91977e-06 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.445 | 12.445 | 12.445 | 0.0 | 97.71 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.14 Comm | 0.077505 | 0.077505 | 0.077505 | 0.0 | 0.61 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.1944 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139122 ave 139122 max 139122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139122 Ave neighs/atom = 1199.33 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546147 -10.220751 -10.220751 1.7013623 -0.67326906 0.54524138 5.2321147 -10.220751 0 546200 -10.220763 -10.220763 0.11139983 0.078318376 0.20682027 0.049060828 -10.220763 0 546300 -10.220764 -10.220764 0.081249653 -0.076952701 0.31788962 0.0028120407 -10.220764 0 546400 -10.220764 -10.220764 0.091175629 0.077937764 0.15190986 0.043679266 -10.220764 0 546500 -10.220764 -10.220764 0.028508729 -0.2077601 -0.041190249 0.33447653 -10.220764 0 546600 -10.220764 -10.220764 -0.00035112721 -0.0016290035 -0.0011634873 0.0017391092 -10.220764 0 546700 -10.220764 -10.220764 -0.00097700306 -0.0007520228 -0.0010162143 -0.001162772 -10.220764 0 546741 -10.220764 -10.220764 -2.0235205e-05 5.8885763e-06 8.1528038e-06 -7.4746996e-05 -10.220764 0 Loop time of 11.8977 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 = -10.2207508002 -10.2207642084 -10.2207642084 Force two-norm initial, final = 0.014215 2.41969e-07 Force max component initial, final = 0.0137128 1.95904e-07 Final line search alpha, max atom move = 1 1.95904e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 97.77 Neigh | 0.00964 | 0.00964 | 0.00964 | 0.0 | 0.08 Comm | 0.071506 | 0.071506 | 0.071506 | 0.0 | 0.60 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.1821 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546741 -10.220745 -10.220745 0.0476185 0.0084988081 0.021795126 0.11256156 -10.220745 0 546800 -10.220746 -10.220746 0.008943138 -0.0020517479 -0.022976425 0.051857587 -10.220746 0 546900 -10.220746 -10.220746 0.0026344551 0.0017594019 0.003019889 0.0031240746 -10.220746 0 547000 -10.220746 -10.220746 -0.0006356219 -0.0013203756 -0.0028535737 0.0022670835 -10.220746 0 547100 -10.220746 -10.220746 9.3684204e-05 0.00025076368 9.8785283e-05 -6.849635e-05 -10.220746 0 547200 -10.220746 -10.220746 0.0012569603 -0.00046412122 0.0012411209 0.0029938812 -10.220746 0 547300 -10.220746 -10.220746 7.3441236e-05 0.00071476975 0.0010548879 -0.001549334 -10.220746 0 547312 -10.220746 -10.220746 -0.0012675051 -0.00037309767 -0.0009699448 -0.0024594727 -10.220746 0 Loop time of 11.3635 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.220744705 -10.2207456406 -10.2207456406 Force two-norm initial, final = 0.000837112 7.11919e-06 Force max component initial, final = 0.000299586 6.44648e-06 Final line search alpha, max atom move = 1 6.44648e-06 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067547 | 0.067547 | 0.067547 | 0.0 | 0.59 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.1734 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139083 ave 139083 max 139083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139083 Ave neighs/atom = 1198.99 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547312 -10.221527 -10.221527 -1.562139 0.66782968 -0.49868247 -4.8555642 -10.221527 0 547400 -10.221539 -10.221539 -0.076046514 -0.25157389 -0.10119765 0.12463199 -10.221539 0 547500 -10.221539 -10.221539 0.0029024289 0.0038797192 0.0032664144 0.0015611532 -10.221539 0 547600 -10.221539 -10.221539 0.0041058099 0.00514641 0.0048938088 0.0022772109 -10.221539 0 547677 -10.221539 -10.221539 -3.0565144e-07 1.7613688e-06 9.4277065e-07 -3.6210938e-06 -10.221539 0 Loop time of 7.37497 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2215272674 -10.2215392661 -10.2215392661 Force two-norm initial, final = 0.0132041 7.11968e-08 Force max component initial, final = 0.0127269 1.694e-08 Final line search alpha, max atom move = 0.5 8.46999e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2116 | 7.2116 | 7.2116 | 0.0 | 97.79 Neigh | 0.0089393 | 0.0089393 | 0.0089393 | 0.0 | 0.12 Comm | 0.04224 | 0.04224 | 0.04224 | 0.0 | 0.57 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.01 Other | | 0.1113 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139095 ave 139095 max 139095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139095 Ave neighs/atom = 1199.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547677 -10.223102 -10.223102 -3.134061 1.2676085 -1.0039764 -9.6658152 -10.223102 0 547700 -10.223143 -10.223143 -0.12466853 -0.25265128 0.022357401 -0.1437117 -10.223143 0 547800 -10.223148 -10.223148 -0.13766224 -0.28515903 -0.06970409 -0.05812359 -10.223148 0 547900 -10.223148 -10.223148 0.029367841 0.072069905 0.012041015 0.0039926032 -10.223148 0 548000 -10.223148 -10.223148 -0.013749266 -0.059968202 0.0028118201 0.015908583 -10.223148 0 548100 -10.223148 -10.223148 -0.0025160473 -0.0025598109 0.00405773 -0.0090460611 -10.223148 0 548200 -10.223148 -10.223148 -0.01249933 -0.018108484 -0.015478236 -0.0039112699 -10.223148 0 548300 -10.223148 -10.223148 0.0036538671 -0.00028109991 0.0071255941 0.0041171071 -10.223148 0 548400 -10.223148 -10.223148 -0.00014179758 0.00039037704 -7.5840442e-05 -0.00073992934 -10.223148 0 548500 -10.223148 -10.223148 -0.00020801125 2.9526331e-05 -4.4136756e-05 -0.00060942331 -10.223148 0 548600 -10.223148 -10.223148 -2.8751632e-06 1.5585176e-05 -6.3170328e-05 3.8959662e-05 -10.223148 0 548700 -10.223148 -10.223148 3.7959724e-05 3.3240768e-05 5.8266518e-05 2.2371887e-05 -10.223148 0 548734 -10.223148 -10.223148 -2.7709464e-08 -3.9949892e-06 -2.3672198e-06 6.2790806e-06 -10.223148 0 Loop time of 20.8621 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2231020941 -10.2231478948 -10.2231478948 Force two-norm initial, final = 0.0262357 7.58633e-08 Force max component initial, final = 0.0253332 1.6457e-08 Final line search alpha, max atom move = 0.5 8.22849e-09 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.399 | 20.399 | 20.399 | 0.0 | 97.78 Neigh | 0.017071 | 0.017071 | 0.017071 | 0.0 | 0.08 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 0.60 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.01 Other | | 0.3179 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 548734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548734 -10.225472 -10.225472 -4.6622323 1.8112696 -1.5161283 -14.281838 -10.225472 0 548800 -10.225572 -10.225572 -0.074934278 -0.33707163 -0.73169269 0.84396148 -10.225572 0 548900 -10.225573 -10.225573 0.093984848 -0.052039769 0.18883481 0.1451595 -10.225573 0 549000 -10.225573 -10.225573 0.0027478017 0.060245791 -0.023700905 -0.02830148 -10.225573 0 549100 -10.225573 -10.225573 -0.011859394 -0.010558722 0.0027502928 -0.027769753 -10.225573 0 549200 -10.225573 -10.225573 0.013520066 0.020884292 0.013944495 0.0057314109 -10.225573 0 549300 -10.225573 -10.225573 0.0013865902 -0.00027310065 -0.0032128203 0.0076456916 -10.225573 0 549400 -10.225573 -10.225573 -0.0016531368 -0.002066164 -0.00097612126 -0.0019171252 -10.225573 0 549440 -10.225573 -10.225573 -1.6533558e-07 -5.1448844e-07 9.8115651e-08 -7.9633967e-08 -10.225573 0 Loop time of 14.193 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2254722311 -10.2255730087 -10.2255730087 Force two-norm initial, final = 0.0387444 1.87695e-07 Force max component initial, final = 0.0374263 4.04234e-08 Final line search alpha, max atom move = 0.5 2.02117e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.865 | 13.865 | 13.865 | 0.0 | 97.69 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 0.16 Comm | 0.085482 | 0.085482 | 0.085482 | 0.0 | 0.60 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.01 Other | | 0.2179 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139175 ave 139175 max 139175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139175 Ave neighs/atom = 1199.78 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 : 549440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549440 -10.228632 -10.228632 -6.0992221 2.3348736 -2.0326864 -18.599853 -10.228632 0 549500 -10.228802 -10.228802 0.26363395 0.16483373 0.47692809 0.14914002 -10.228802 0 549600 -10.228805 -10.228805 0.043006095 -0.012815683 0.13379719 0.0080367833 -10.228805 0 549700 -10.228806 -10.228806 -0.026421576 -0.019466753 -0.021253877 -0.0385441 -10.228806 0 549800 -10.228806 -10.228806 0.0040460485 0.0023942421 0.0024413442 0.0073025593 -10.228806 0 549900 -10.228806 -10.228806 -0.00056372884 -0.0018980207 -0.0014598428 0.001666677 -10.228806 0 550000 -10.228806 -10.228806 -3.3214136e-05 -2.8271953e-05 -1.6406821e-05 -5.4963634e-05 -10.228806 0 550100 -10.228806 -10.228806 1.4715858e-06 2.3654148e-06 1.8279056e-06 2.2143706e-07 -10.228806 0 550112 -10.228806 -10.228806 -1.9108648e-06 -9.3307084e-08 -1.2139012e-06 -4.4253862e-06 -10.228806 0 Loop time of 13.5008 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2286315747 -10.2288055385 -10.2288055385 Force two-norm initial, final = 0.050464 1.40112e-08 Force max component initial, final = 0.048732 1.15948e-08 Final line search alpha, max atom move = 1 1.15948e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.179 | 13.179 | 13.179 | 0.0 | 97.62 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 0.23 Comm | 0.081507 | 0.081507 | 0.081507 | 0.0 | 0.60 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.2074 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139176 ave 139176 max 139176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139176 Ave neighs/atom = 1199.79 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 : 550112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550112 -10.23255 -10.23255 -7.4383177 2.7361091 -2.5231053 -22.527957 -10.23255 0 550200 -10.232799 -10.232799 0.014546633 -0.55767713 0.29488873 0.3064283 -10.232799 0 550300 -10.232806 -10.232806 -0.037684328 -0.224052 0.30377569 -0.19277668 -10.232806 0 550400 -10.232807 -10.232807 -0.0031705139 0.24734842 -0.042976719 -0.21388324 -10.232807 0 550500 -10.232809 -10.232809 -0.15507028 -0.030364558 -0.25032356 -0.18452271 -10.232809 0 550600 -10.232809 -10.232809 -0.045110513 0.042729849 -0.081406717 -0.096654673 -10.232809 0 550700 -10.232809 -10.232809 -0.067451598 -0.044602601 -0.053065955 -0.10468624 -10.232809 0 550800 -10.232809 -10.232809 -0.018002136 -0.010845903 -0.023398209 -0.019762296 -10.232809 0 550900 -10.232809 -10.232809 -0.0016576954 -0.0022034155 -0.0032082748 0.00043860399 -10.232809 0 551000 -10.232809 -10.232809 -0.001822072 -0.003677367 -0.0025468086 0.00075795951 -10.232809 0 551100 -10.232809 -10.232809 -0.00022699381 -0.00051104588 -0.00043129567 0.00026136013 -10.232809 0 551169 -10.232809 -10.232809 -1.6321835e-07 4.0303665e-07 -1.0706273e-06 1.7793558e-07 -10.232809 0 Loop time of 21.2089 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2325497023 -10.2328090543 -10.2328090543 Force two-norm initial, final = 0.0611033 9.5433e-08 Force max component initial, final = 0.059008 2.05254e-08 Final line search alpha, max atom move = 0.5 1.02627e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.695 | 20.695 | 20.695 | 0.0 | 97.58 Neigh | 0.056871 | 0.056871 | 0.056871 | 0.0 | 0.27 Comm | 0.12951 | 0.12951 | 0.12951 | 0.0 | 0.61 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 0.01 Other | | 0.3251 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139249 ave 139249 max 139249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139249 Ave neighs/atom = 1200.42 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 : 551169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551169 -10.237144 -10.237144 -8.529946 3.0734333 -2.9825412 -25.68073 -10.237144 0 551200 -10.237465 -10.237465 0.082720582 -0.012269214 -0.12407628 0.38450724 -10.237465 0 551300 -10.237486 -10.237486 -0.028705759 0.22521985 -0.23148217 -0.07985496 -10.237486 0 551400 -10.237487 -10.237487 0.14239582 0.17049516 0.22352106 0.033171249 -10.237487 0 551500 -10.237488 -10.237488 -0.05388007 -0.22052558 -0.078454287 0.13733966 -10.237488 0 551600 -10.237488 -10.237488 -0.022814748 -0.015265796 0.0092526643 -0.062431112 -10.237488 0 551700 -10.237488 -10.237488 -0.0022609883 0.012651183 -0.01910362 -0.00033052779 -10.237488 0 551800 -10.237488 -10.237488 -0.0087282351 -0.015842707 -0.016933757 0.0065917586 -10.237488 0 551900 -10.237488 -10.237488 -8.9801308e-05 0.00069237542 0.00010505039 -0.0010668297 -10.237488 0 552000 -10.237488 -10.237488 0.00035704176 0.00051591354 0.0013017329 -0.00074652118 -10.237488 0 552100 -10.237488 -10.237488 5.8443241e-08 -3.889225e-07 2.2032333e-06 -1.638981e-06 -10.237488 0 552200 -10.237488 -10.237488 3.9872763e-07 7.5805021e-07 1.0511083e-06 -6.1297562e-07 -10.237488 0 552236 -10.237488 -10.237488 2.7160058e-11 -1.730651e-12 -1.8045637e-09 1.8877745e-09 -10.237488 0 Loop time of 21.4073 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.237144143 -10.2374883126 -10.2374883126 Force two-norm initial, final = 0.0696733 4.14882e-11 Force max component initial, final = 0.0672445 1.01026e-11 Final line search alpha, max atom move = 0.5 5.05129e-12 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.903 | 20.903 | 20.903 | 0.0 | 97.65 Neigh | 0.051162 | 0.051162 | 0.051162 | 0.0 | 0.24 Comm | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.59 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.01 Other | | 0.3232 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139258 ave 139258 max 139258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139258 Ave neighs/atom = 1200.5 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552236 -10.242235 -10.242235 -9.2385633 3.3121512 -3.3791371 -27.648704 -10.242235 0 552300 -10.242635 -10.242635 -0.26644231 -0.42251561 -0.080218448 -0.29659288 -10.242635 0 552400 -10.242642 -10.242642 -0.011706953 -0.011308057 -0.049370158 0.025557357 -10.242642 0 552500 -10.242642 -10.242642 0.00037128326 0.00061584736 0.00019942077 0.00029858165 -10.242642 0 552591 -10.242642 -10.242642 -1.7617052e-10 -1.2123474e-08 8.8369654e-10 1.0711266e-08 -10.242642 0 Loop time of 7.1607 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2422349166 -10.2426418309 -10.2426418309 Force two-norm initial, final = 0.0750674 8.11821e-09 Force max component initial, final = 0.0723712 2.06992e-09 Final line search alpha, max atom move = 0.5 1.03496e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9744 | 6.9744 | 6.9744 | 0.0 | 97.40 Neigh | 0.031943 | 0.031943 | 0.031943 | 0.0 | 0.45 Comm | 0.044275 | 0.044275 | 0.044275 | 0.0 | 0.62 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.1093 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 552591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552591 -10.247481 -10.247481 -9.3204963 3.3968105 -3.6454365 -27.712863 -10.247481 0 552600 -10.24776 -10.24776 -1.7998364 0.16583673 -0.18167393 -5.3836719 -10.24776 0 552700 -10.247896 -10.247896 0.0059565769 0.0019749009 -0.0039840592 0.019878889 -10.247896 0 552800 -10.247896 -10.247896 0.01612788 0.066987268 -0.024969576 0.006365949 -10.247896 0 552900 -10.247896 -10.247896 0.021530794 0.025718473 0.043620242 -0.0047463311 -10.247896 0 553000 -10.247896 -10.247896 0.021055964 0.020892128 0.018072894 0.024202871 -10.247896 0 553100 -10.247896 -10.247896 -0.0024528061 -0.0057306858 -0.0054096667 0.0037819341 -10.247896 0 553200 -10.247896 -10.247896 7.5333235e-05 0.00013450343 5.971432e-05 3.1781954e-05 -10.247896 0 553282 -10.247896 -10.247896 2.1359837e-05 1.3123744e-05 5.5515203e-05 -4.5594361e-06 -10.247896 0 Loop time of 13.7748 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2474811847 -10.2478964279 -10.2478964279 Force two-norm initial, final = 0.0753523 1.52236e-07 Force max component initial, final = 0.072511 1.45212e-07 Final line search alpha, max atom move = 1 1.45212e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 97.35 Neigh | 0.064509 | 0.064509 | 0.064509 | 0.0 | 0.47 Comm | 0.08663 | 0.08663 | 0.08663 | 0.0 | 0.63 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 0.2116 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 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 : 553282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553282 -10.252307 -10.252307 -8.397869 3.3106949 -3.6309286 -24.873373 -10.252307 0 553300 -10.252604 -10.252604 -0.62220676 -1.9640232 0.65116026 -0.55375735 -10.252604 0 553400 -10.252642 -10.252642 -0.10221615 -0.11642595 -0.086315072 -0.10390742 -10.252642 0 553500 -10.252644 -10.252644 -0.058360204 -0.052517492 -0.10427756 -0.018285565 -10.252644 0 553600 -10.252645 -10.252645 -0.053115567 -0.0941341 -0.058051615 -0.0071609868 -10.252645 0 553700 -10.252645 -10.252645 -0.017081275 -0.033894453 0.023602205 -0.040951575 -10.252645 0 553800 -10.252645 -10.252645 0.017327783 0.01505938 0.0030160768 0.033907892 -10.252645 0 553900 -10.252645 -10.252645 -0.0082802929 -0.0059952233 -0.011870802 -0.0069748535 -10.252645 0 553971 -10.252645 -10.252645 0.00092145939 0.0037255718 0.0014554058 -0.0024165995 -10.252645 0 Loop time of 13.9088 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2523074584 -10.2526452692 -10.2526452692 Force two-norm initial, final = 0.0678486 1.28248e-05 Force max component initial, final = 0.0650566 9.73951e-06 Final line search alpha, max atom move = 1 9.73951e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 97.63 Neigh | 0.034054 | 0.034054 | 0.034054 | 0.0 | 0.24 Comm | 0.083975 | 0.083975 | 0.083975 | 0.0 | 0.60 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Other | | 0.2105 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139246 ave 139246 max 139246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139246 Ave neighs/atom = 1200.4 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 : 553971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553971 -10.255883 -10.255883 -6.0867376 3.0068045 -3.2594037 -18.007614 -10.255883 0 554000 -10.256044 -10.256044 -1.1096952 -0.40973804 -2.0221254 -0.89722222 -10.256044 0 554100 -10.256059 -10.256059 0.44615398 0.19137115 1.2925729 -0.14548206 -10.256059 0 554200 -10.256062 -10.256062 -0.17735124 -0.32374205 -0.23044124 0.022129577 -10.256062 0 554300 -10.256063 -10.256063 -0.074356952 0.041501025 -0.21657215 -0.047999731 -10.256063 0 554400 -10.256063 -10.256063 -0.037542989 -0.15080635 0.011765645 0.026411737 -10.256063 0 554500 -10.256063 -10.256063 0.0028962551 0.013961176 -0.011945317 0.0066729065 -10.256063 0 554600 -10.256063 -10.256063 0.042354389 0.02603594 0.073559856 0.027467371 -10.256063 0 554700 -10.256063 -10.256063 -0.00098725324 -0.0022575339 0.0011650402 -0.001869266 -10.256063 0 554737 -10.256063 -10.256063 -2.0825935e-06 8.5580204e-05 -5.6844856e-05 -3.4983129e-05 -10.256063 0 Loop time of 15.2723 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2558834341 -10.2560634222 -10.2560634222 Force two-norm initial, final = 0.0496336 9.68748e-07 Force max component initial, final = 0.0470836 2.23678e-07 Final line search alpha, max atom move = 0.5 1.11839e-07 Iterations, force evaluations = 766 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 97.60 Neigh | 0.040006 | 0.040006 | 0.040006 | 0.0 | 0.26 Comm | 0.092148 | 0.092148 | 0.092148 | 0.0 | 0.60 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 0.2319 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139395 ave 139395 max 139395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139395 Ave neighs/atom = 1201.68 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 : 554737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554737 -10.257286 -10.257286 -2.2714169 2.4673768 -2.4220119 -6.8596156 -10.257286 0 554800 -10.257317 -10.257317 0.48971752 0.55666215 0.67608449 0.23640592 -10.257317 0 554900 -10.257318 -10.257318 0.19753642 0.28404329 0.2405273 0.068038655 -10.257318 0 555000 -10.257318 -10.257318 -0.0009073334 0.0016982726 0.0020126546 -0.0064329274 -10.257318 0 555100 -10.257318 -10.257318 5.6489876e-05 -0.0016354553 0.0019058865 -0.00010096155 -10.257318 0 555166 -10.257318 -10.257318 0.00031161433 -0.00051695687 0.00080222029 0.00064957955 -10.257318 0 Loop time of 8.58953 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 = -10.2572856102 -10.2573182616 -10.2573182616 Force two-norm initial, final = 0.0205903 3.22506e-06 Force max component initial, final = 0.0179314 2.097e-06 Final line search alpha, max atom move = 1 2.097e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3848 | 8.3848 | 8.3848 | 0.0 | 97.62 Neigh | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.26 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.61 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.1293 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139408 ave 139408 max 139408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139408 Ave neighs/atom = 1201.79 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 : 555166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555166 -10.255927 -10.255927 2.6545763 1.6244483 -1.141829 7.4811096 -10.255927 0 555200 -10.255962 -10.255962 0.25325019 -0.064683913 0.16252582 0.66190867 -10.255962 0 555300 -10.255963 -10.255963 -0.028842085 0.0809016 0.0088070438 -0.1762349 -10.255963 0 555400 -10.255964 -10.255964 -0.0020590842 -0.0033699162 -0.00088346543 -0.0019238711 -10.255964 0 555500 -10.255964 -10.255964 -0.0003472497 -0.0020108202 0.00017192536 0.0007971458 -10.255964 0 555600 -10.255964 -10.255964 -2.9369424e-06 -0.00011420212 -2.445554e-05 0.00012984683 -10.255964 0 555700 -10.255964 -10.255964 9.8439763e-05 0.0001301075 0.00010006237 6.5149419e-05 -10.255964 0 555800 -10.255964 -10.255964 -1.4708593e-06 -7.5110901e-07 -1.4114113e-06 -2.2500577e-06 -10.255964 0 555852 -10.255964 -10.255964 3.8333005e-07 9.030726e-07 1.0360916e-06 -7.8917408e-07 -10.255964 0 Loop time of 13.6542 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2559271215 -10.255963563 -10.255963563 Force two-norm initial, final = 0.0208511 4.32296e-09 Force max component initial, final = 0.0195544 2.70849e-09 Final line search alpha, max atom move = 1 2.70849e-09 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 97.72 Neigh | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.13 Comm | 0.082892 | 0.082892 | 0.082892 | 0.0 | 0.61 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.2087 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555852 -10.251997 -10.251997 7.4602259 0.54964209 0.17390714 21.657128 -10.251997 0 555900 -10.252219 -10.252219 -0.01504009 -0.15536814 0.03171255 0.078535317 -10.252219 0 556000 -10.252224 -10.252224 0.021126937 0.21392204 -0.33998803 0.18944679 -10.252224 0 556100 -10.252225 -10.252225 0.2080135 0.34232165 0.37495843 -0.093239566 -10.252225 0 556200 -10.252225 -10.252225 -0.039981992 -0.11606822 0.00011822324 -0.0039959818 -10.252225 0 556300 -10.252225 -10.252225 -0.0025054724 -0.0028064715 -0.0021161393 -0.0025938062 -10.252225 0 556400 -10.252225 -10.252225 1.9245024e-05 -5.1639769e-05 1.6015557e-06 0.00010777328 -10.252225 0 556500 -10.252225 -10.252225 7.8037999e-06 1.2271212e-05 1.815734e-05 -7.0171521e-06 -10.252225 0 556556 -10.252225 -10.252225 2.2028653e-08 -4.6902144e-07 3.9405442e-07 1.4105298e-07 -10.252225 0 Loop time of 14.1699 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2519971757 -10.2522252009 -10.2522252009 Force two-norm initial, final = 0.0580798 2.59828e-09 Force max component initial, final = 0.0566133 1.22646e-09 Final line search alpha, max atom move = 0.5 6.13231e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 97.77 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 0.12 Comm | 0.083167 | 0.083167 | 0.083167 | 0.0 | 0.59 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.01 Other | | 0.2134 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139282 ave 139282 max 139282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139282 Ave neighs/atom = 1200.71 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 : 556556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556556 -10.246382 -10.246382 11.048123 -0.56165296 1.2779364 32.428084 -10.246382 0 556600 -10.246841 -10.246841 -0.28310425 0.12616561 0.063258811 -1.0387372 -10.246841 0 556700 -10.246858 -10.246858 0.15580619 0.033477138 0.25317788 0.18076355 -10.246858 0 556800 -10.246859 -10.246859 -0.0023746509 0.020020979 0.010980509 -0.03812544 -10.246859 0 556900 -10.246859 -10.246859 -0.02042579 -0.032233273 -0.0018283268 -0.027215769 -10.246859 0 557000 -10.246859 -10.246859 -0.0033564526 -0.0054392483 -0.0013633387 -0.003266771 -10.246859 0 557100 -10.246859 -10.246859 0.00023458984 0.0016859362 0.00069481921 -0.0016769859 -10.246859 0 557200 -10.246859 -10.246859 0.00048066017 0.00075652558 -0.0012030526 0.0018885075 -10.246859 0 557273 -10.246859 -10.246859 -2.5352694e-05 0.00010225639 5.714891e-05 -0.00023546338 -10.246859 0 Loop time of 14.3333 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2463817939 -10.2468585861 -10.2468585861 Force two-norm initial, final = 0.0869532 7.35181e-07 Force max component initial, final = 0.0847909 6.15628e-07 Final line search alpha, max atom move = 0.5 3.07814e-07 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 97.52 Neigh | 0.045135 | 0.045135 | 0.045135 | 0.0 | 0.31 Comm | 0.088309 | 0.088309 | 0.088309 | 0.0 | 0.62 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 0.2196 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139178 ave 139178 max 139178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139178 Ave neighs/atom = 1199.81 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 : 557273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557273 -10.240106 -10.240106 12.852607 -1.6037827 1.9199641 38.241639 -10.240106 0 557300 -10.240685 -10.240685 0.44605407 0.28939136 0.18488593 0.86388492 -10.240685 0 557400 -10.240742 -10.240742 0.03718033 -0.047040235 -0.083768881 0.24235011 -10.240742 0 557500 -10.240742 -10.240742 0.049363344 0.016716577 0.041504426 0.089869029 -10.240742 0 557600 -10.240742 -10.240742 0.076230453 0.1362719 0.13514595 -0.042726494 -10.240742 0 557700 -10.240742 -10.240742 -0.021534845 -0.02344395 -0.030445706 -0.010714878 -10.240742 0 557800 -10.240742 -10.240742 0.0015219099 0.0021507806 0.002719014 -0.00030406486 -10.240742 0 557900 -10.240742 -10.240742 0.0023483739 0.0026259208 0.0014908702 0.0029283306 -10.240742 0 557979 -10.240742 -10.240742 1.7475781e-08 -3.0823586e-06 1.8258584e-06 1.3089276e-06 -10.240742 0 Loop time of 14.1529 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2401062391 -10.2407422717 -10.2407422717 Force two-norm initial, final = 0.102633 1.42987e-07 Force max component initial, final = 0.100029 3.59953e-08 Final line search alpha, max atom move = 0.5 1.79977e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.802 | 13.802 | 13.802 | 0.0 | 97.52 Neigh | 0.044865 | 0.044865 | 0.044865 | 0.0 | 0.32 Comm | 0.087076 | 0.087076 | 0.087076 | 0.0 | 0.62 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.01 Other | | 0.2167 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139022 ave 139022 max 139022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139022 Ave neighs/atom = 1198.47 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 : 557979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557979 -10.233915 -10.233915 13.135843 -2.3160706 2.1748595 39.548739 -10.233915 0 558000 -10.234504 -10.234504 -0.99044048 -1.4321111 -0.14901474 -1.3901956 -10.234504 0 558100 -10.234572 -10.234572 -0.0087450749 -0.022725645 -0.77577991 0.77227033 -10.234572 0 558200 -10.234575 -10.234575 -0.057233102 0.28881457 -0.3280043 -0.13250958 -10.234575 0 558300 -10.234577 -10.234577 0.19302676 0.0068716379 0.3715714 0.20063725 -10.234577 0 558400 -10.234579 -10.234579 -0.01044485 -0.012611719 -0.034571082 0.01584825 -10.234579 0 558500 -10.234579 -10.234579 0.0031146936 0.0038541796 0.0012450115 0.0042448897 -10.234579 0 558600 -10.234579 -10.234579 0.00027442315 -0.00015431956 0.0014520094 -0.00047442035 -10.234579 0 558700 -10.234579 -10.234579 -0.00025249819 -0.00043412928 -0.00047632458 0.0001529593 -10.234579 0 558800 -10.234579 -10.234579 -9.1715565e-06 1.0483818e-05 -1.3343354e-05 -2.4655134e-05 -10.234579 0 558900 -10.234579 -10.234579 8.3161414e-07 1.0441577e-06 1.3102531e-06 1.4043165e-07 -10.234579 0 558913 -10.234579 -10.234579 1.0041203e-07 2.4119489e-07 -3.4942673e-07 4.0946792e-07 -10.234579 0 Loop time of 18.7612 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2339148023 -10.2345789036 -10.2345789036 Force two-norm initial, final = 0.106235 1.59169e-09 Force max component initial, final = 0.103495 1.07147e-09 Final line search alpha, max atom move = 1 1.07147e-09 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.301 | 18.301 | 18.301 | 0.0 | 97.55 Neigh | 0.053887 | 0.053887 | 0.053887 | 0.0 | 0.29 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 0.61 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 0.2884 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138958 ave 138958 max 138958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138958 Ave neighs/atom = 1197.91 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 : 558913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558913 -10.231878 -10.231878 5.3014669 1.2325488 -1.3029024 15.974754 -10.231878 0 559000 -10.23199 -10.23199 -0.27472847 -0.0086543201 -0.70015343 -0.11537766 -10.23199 0 559100 -10.231992 -10.231992 -0.12613127 0.085221213 -0.17596495 -0.28765006 -10.231992 0 559200 -10.231992 -10.231992 0.12833738 0.22739174 0.21767106 -0.060050667 -10.231992 0 559300 -10.231993 -10.231993 0.070493962 -0.070367644 0.12953283 0.1523167 -10.231993 0 559400 -10.231993 -10.231993 -0.053550721 -0.078557753 -0.021829405 -0.060265005 -10.231993 0 559500 -10.231993 -10.231993 0.0070190351 0.0054648759 0.0079545868 0.0076376425 -10.231993 0 559600 -10.231993 -10.231993 -0.0049475149 -0.0071837809 -0.0020720897 -0.0055866741 -10.231993 0 559700 -10.231993 -10.231993 3.0473814e-05 -0.00026045343 -3.0132875e-05 0.00038200775 -10.231993 0 559800 -10.231993 -10.231993 -0.00016644199 -0.00022551536 -8.0743134e-05 -0.00019306748 -10.231993 0 559897 -10.231993 -10.231993 6.3535244e-07 2.8132816e-06 1.8220847e-06 -2.729309e-06 -10.231993 0 Loop time of 19.6832 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2318781833 -10.2319927478 -10.2319927478 Force two-norm initial, final = 0.0430298 2.19656e-08 Force max component initial, final = 0.0418238 7.36695e-09 Final line search alpha, max atom move = 1 7.36695e-09 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.226 | 19.226 | 19.226 | 0.0 | 97.68 Neigh | 0.031852 | 0.031852 | 0.031852 | 0.0 | 0.16 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.61 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.0020947 | 0.0020947 | 0.0020947 | 0.0 | 0.01 Other | | 0.3024 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138987 ave 138987 max 138987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138987 Ave neighs/atom = 1198.16 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 : 559897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559897 -10.225551 -10.225551 12.597352 -2.4376613 1.6817312 38.547987 -10.225551 0 559900 -10.225603 -10.225603 9.6550451 5.6277915 3.9200261 19.417318 -10.225603 0 560000 -10.226167 -10.226167 -0.95383962 -0.87205682 -1.0486192 -0.9408428 -10.226167 0 560100 -10.22617 -10.22617 0.010388703 0.0059186659 -0.012028913 0.037276357 -10.22617 0 560200 -10.22617 -10.22617 0.0015058134 0.0073274982 0.0037585944 -0.0065686524 -10.22617 0 560300 -10.22617 -10.22617 0.00031602633 0.00021948781 0.00041593197 0.00031265921 -10.22617 0 560400 -10.22617 -10.22617 7.6067551e-06 1.9214995e-05 1.0407395e-05 -6.8021246e-06 -10.22617 0 560500 -10.22617 -10.22617 -5.0472391e-07 -4.9549944e-07 -7.0846782e-07 -3.1020447e-07 -10.22617 0 560600 -10.22617 -10.22617 -2.9687667e-09 -2.4057288e-08 9.5290715e-09 5.6219167e-09 -10.22617 0 560603 -10.22617 -10.22617 1.0032009e-09 8.6867182e-10 3.1216817e-10 1.8287628e-09 -10.22617 0 Loop time of 13.9786 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2255510329 -10.2261696772 -10.2261696772 Force two-norm initial, final = 0.103509 1.65971e-10 Force max component initial, final = 0.100944 3.2561e-11 Final line search alpha, max atom move = 0.5 1.62805e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.639 | 13.639 | 13.639 | 0.0 | 97.57 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 0.27 Comm | 0.086107 | 0.086107 | 0.086107 | 0.0 | 0.62 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.01 Other | | 0.2145 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 1199.63 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 : 560603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560603 -10.220572 -10.220572 11.071524 -2.5779812 1.5366828 34.255871 -10.220572 0 560700 -10.221057 -10.221057 -0.38927425 -0.47373464 -1.3192676 0.6251795 -10.221057 0 560800 -10.221061 -10.221061 0.089257815 0.027114344 0.043653427 0.19700567 -10.221061 0 560900 -10.221061 -10.221061 0.00097342308 0.0036204741 0.00083395698 -0.0015341618 -10.221061 0 561000 -10.221061 -10.221061 0.00089001326 0.00093693734 0.00076081877 0.00097228367 -10.221061 0 561100 -10.221061 -10.221061 0.00050699731 0.00023390854 0.0016472838 -0.00036020039 -10.221061 0 561200 -10.221061 -10.221061 -8.0831229e-06 -1.2858845e-05 7.3751703e-06 -1.8765694e-05 -10.221061 0 561300 -10.221061 -10.221061 -1.5854763e-05 -2.1122742e-05 -8.6697419e-06 -1.7771806e-05 -10.221061 0 561309 -10.221061 -10.221061 3.2676755e-09 -1.1579756e-08 3.6880139e-08 -1.5497356e-08 -10.221061 0 Loop time of 14.1516 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2205718418 -10.2210608685 -10.2210608685 Force two-norm initial, final = 0.092059 7.12586e-09 Force max component initial, final = 0.0897466 1.67974e-09 Final line search alpha, max atom move = 0.5 8.3987e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.793 | 13.793 | 13.793 | 0.0 | 97.47 Neigh | 0.052645 | 0.052645 | 0.052645 | 0.0 | 0.37 Comm | 0.087584 | 0.087584 | 0.087584 | 0.0 | 0.62 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.01 Other | | 0.2162 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139094 ave 139094 max 139094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139094 Ave neighs/atom = 1199.09 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 : 561309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561309 -10.21639 -10.21639 9.3458042 -2.4722923 1.3276383 29.182067 -10.21639 0 561400 -10.216741 -10.216741 -0.062883145 -0.52346889 0.4637373 -0.12891784 -10.216741 0 561500 -10.216747 -10.216747 -0.062308977 0.013006356 -0.05462996 -0.14530333 -10.216747 0 561600 -10.216747 -10.216747 0.022445972 0.035369102 0.075204483 -0.043235669 -10.216747 0 561700 -10.216747 -10.216747 0.00082848587 -0.0022618768 -0.001623019 0.0063703534 -10.216747 0 561800 -10.216747 -10.216747 0.00067689372 0.0012533766 0.00057991915 0.00019738541 -10.216747 0 561900 -10.216747 -10.216747 -2.426967e-05 3.5697191e-06 0.00019630988 -0.00027268861 -10.216747 0 562000 -10.216747 -10.216747 -3.9494543e-06 -2.8483507e-06 -3.8192691e-06 -5.1807429e-06 -10.216747 0 562065 -10.216747 -10.216747 9.3080205e-08 1.3326277e-07 2.2786856e-07 -8.1890713e-08 -10.216747 0 Loop time of 14.8874 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2163900307 -10.216747107 -10.216747107 Force two-norm initial, final = 0.0784815 8.85473e-10 Force max component initial, final = 0.0764867 5.97448e-10 Final line search alpha, max atom move = 0.5 2.98724e-10 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 97.63 Neigh | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.29 Comm | 0.086548 | 0.086548 | 0.086548 | 0.0 | 0.58 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.01 Other | | 0.2225 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 562065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562065 -10.213008 -10.213008 7.5836575 -2.1801861 1.0888354 23.842323 -10.213008 0 562100 -10.213231 -10.213231 -0.23619157 -0.1535876 0.12319087 -0.67817799 -10.213231 0 562200 -10.213247 -10.213247 -0.052469669 -0.0018900359 0.015373817 -0.17089279 -10.213247 0 562300 -10.213247 -10.213247 -0.031374473 0.040447719 -0.050922214 -0.083648925 -10.213247 0 562400 -10.213248 -10.213248 0.038572051 0.013514524 0.02945837 0.07274326 -10.213248 0 562500 -10.213248 -10.213248 0.0044612043 -0.018126659 0.0065062103 0.025004061 -10.213248 0 562600 -10.213248 -10.213248 0.00026647361 0.00048433189 -0.00013341063 0.00044849958 -10.213248 0 562700 -10.213248 -10.213248 2.3908679e-05 1.6160309e-05 3.4719706e-05 2.0846022e-05 -10.213248 0 562776 -10.213248 -10.213248 7.7308661e-09 -5.5116622e-08 4.9305623e-07 -4.1474701e-07 -10.213248 0 Loop time of 14.3612 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2130076889 -10.2132476493 -10.2132476493 Force two-norm initial, final = 0.0641532 2.88052e-09 Force max component initial, final = 0.0625146 1.29316e-09 Final line search alpha, max atom move = 0.5 6.4658e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 97.74 Neigh | 0.036884 | 0.036884 | 0.036884 | 0.0 | 0.26 Comm | 0.075675 | 0.075675 | 0.075675 | 0.0 | 0.53 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.2102 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139067 ave 139067 max 139067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139067 Ave neighs/atom = 1198.85 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 : 562776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562776 -10.210409 -10.210409 5.806464 -1.7762661 0.84755177 18.348106 -10.210409 0 562800 -10.210538 -10.210538 -0.097747282 -0.43815343 -1.7238302 1.8687417 -10.210538 0 562900 -10.210551 -10.210551 -0.051848985 -0.062554329 0.21473776 -0.30773039 -10.210551 0 563000 -10.210553 -10.210553 0.20415898 0.21795903 -0.073572413 0.46809032 -10.210553 0 563100 -10.210553 -10.210553 -0.044299767 -0.19299659 -0.07694607 0.13704336 -10.210553 0 563200 -10.210553 -10.210553 0.04381843 0.041946566 0.017064059 0.072444665 -10.210553 0 563300 -10.210553 -10.210553 0.0071943376 0.018562511 -0.0022507577 0.0052712598 -10.210553 0 563400 -10.210553 -10.210553 0.0013297787 0.0048364881 -0.00018648448 -0.00066066761 -10.210553 0 563500 -10.210553 -10.210553 0.0011306564 0.0029683409 -0.0010919505 0.0015155789 -10.210553 0 563600 -10.210553 -10.210553 5.6692862e-06 2.9079987e-07 1.1308401e-05 5.4086573e-06 -10.210553 0 563700 -10.210553 -10.210553 1.4545496e-07 -2.286618e-07 1.3132079e-07 5.3370591e-07 -10.210553 0 563800 -10.210553 -10.210553 6.1680032e-09 -1.5547123e-09 4.1571349e-09 1.5901587e-08 -10.210553 0 563900 -10.210553 -10.210553 8.8984662e-11 3.9235762e-11 1.0736824e-10 1.2034998e-10 -10.210553 0 563910 -10.210553 -10.210553 -8.9599201e-11 -3.653267e-10 -8.6948039e-10 9.6600948e-10 -10.210553 0 Loop time of 22.0813 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2104086719 -10.2105532937 -10.2105532937 Force two-norm initial, final = 0.0494006 3.65056e-12 Force max component initial, final = 0.0481239 2.53367e-12 Final line search alpha, max atom move = 1 2.53367e-12 Iterations, force evaluations = 1134 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.609 | 21.609 | 21.609 | 0.0 | 97.86 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 0.14 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.53 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.01 Other | | 0.3224 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139043 ave 139043 max 139043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139043 Ave neighs/atom = 1198.65 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 : 563910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563910 -10.208571 -10.208571 4.0946766 -1.3078705 0.6033274 12.988573 -10.208571 0 564000 -10.208642 -10.208642 0.0070235456 -0.20210162 0.16315395 0.060018305 -10.208642 0 564100 -10.208644 -10.208644 -0.19682273 -0.42429068 0.040608115 -0.20678563 -10.208644 0 564200 -10.208645 -10.208645 -0.055678546 -0.094730118 -0.045947589 -0.026357932 -10.208645 0 564300 -10.208645 -10.208645 -0.0020151119 -0.041829999 0.017915157 0.017869507 -10.208645 0 564400 -10.208645 -10.208645 0.010853505 0.016421899 0.0054534824 0.010685134 -10.208645 0 564500 -10.208645 -10.208645 0.011028922 0.0081970346 0.013387253 0.011502479 -10.208645 0 564600 -10.208645 -10.208645 0.0043800325 -0.0014879706 0.0094770956 0.0051509723 -10.208645 0 564700 -10.208645 -10.208645 0.00080591211 0.0022603899 -0.0010847072 0.0012420536 -10.208645 0 564796 -10.208645 -10.208645 5.5916812e-06 -4.6632712e-06 -3.6083328e-06 2.5046648e-05 -10.208645 0 Loop time of 16.3343 on 1 procs for 886 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 = -10.2085711714 -10.2086449241 -10.2086449241 Force two-norm initial, final = 0.034986 1.06223e-07 Force max component initial, final = 0.0340752 6.57093e-08 Final line search alpha, max atom move = 1 6.57093e-08 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.997 | 15.997 | 15.997 | 0.0 | 97.93 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 0.10 Comm | 0.085694 | 0.085694 | 0.085694 | 0.0 | 0.52 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.2344 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139050 ave 139050 max 139050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139050 Ave neighs/atom = 1198.71 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564796 -10.207476 -10.207476 2.4307073 -0.78223274 0.34996011 7.7243945 -10.207476 0 564800 -10.20748 -10.20748 -3.5469758 -6.2398931 -6.8303295 2.4292952 -10.20748 0 564900 -10.207503 -10.207503 0.027959097 0.041973057 0.027799387 0.014104849 -10.207503 0 565000 -10.207503 -10.207503 0.03997104 0.05032265 0.032500295 0.037090176 -10.207503 0 565100 -10.207503 -10.207503 2.100124e-05 -6.7584377e-06 -2.1145402e-05 9.0907561e-05 -10.207503 0 565101 -10.207503 -10.207503 -0.00014440813 -9.3642647e-05 -0.00019245506 -0.00014712667 -10.207503 0 Loop time of 5.75509 on 1 procs for 305 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 = -10.2074757837 -10.2075028697 -10.2075028697 Force two-norm initial, final = 0.0208161 7.23611e-07 Force max component initial, final = 0.0202684 5.0504e-07 Final line search alpha, max atom move = 1 5.0504e-07 Iterations, force evaluations = 305 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6292 | 5.6292 | 5.6292 | 0.0 | 97.81 Neigh | 0.012088 | 0.012088 | 0.012088 | 0.0 | 0.21 Comm | 0.030374 | 0.030374 | 0.030374 | 0.0 | 0.53 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Other | | 0.0828 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139029 ave 139029 max 139029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139029 Ave neighs/atom = 1198.53 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 : 565101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565101 -10.20711 -10.20711 0.82332565 -0.25428198 0.12015632 2.6041026 -10.20711 0 565200 -10.207114 -10.207114 -0.20430242 -0.2303965 -0.18661286 -0.1958979 -10.207114 0 565300 -10.207114 -10.207114 -0.0046938712 -0.019526284 -0.00011281205 0.0055574828 -10.207114 0 565400 -10.207114 -10.207114 0.013476549 0.015030254 -0.0027369071 0.028136299 -10.207114 0 565500 -10.207114 -10.207114 0.00059338311 0.00024573348 0.0017095129 -0.00017509711 -10.207114 0 565600 -10.207114 -10.207114 -4.02121e-05 -2.2661381e-05 -4.3813179e-05 -5.4161739e-05 -10.207114 0 565644 -10.207114 -10.207114 5.9026669e-05 1.51867e-05 7.0727331e-05 9.1165974e-05 -10.207114 0 Loop time of 9.94312 on 1 procs for 543 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 = -10.2071100143 -10.2071139334 -10.2071139334 Force two-norm initial, final = 0.00705167 3.06311e-07 Force max component initial, final = 0.00683375 2.3924e-07 Final line search alpha, max atom move = 1 2.3924e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7417 | 9.7417 | 9.7417 | 0.0 | 97.97 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.04 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.53 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.01 Other | | 0.1444 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138938 ave 138938 max 138938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138938 Ave neighs/atom = 1197.74 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565644 -10.20747 -10.20747 -0.74027357 0.26579303 -0.11932229 -2.3672915 -10.20747 0 565700 -10.207473 -10.207473 -0.0065144127 -0.02929168 -0.017032405 0.026780847 -10.207473 0 565800 -10.207473 -10.207473 -0.0070864114 -0.0043240456 -0.029984253 0.013049065 -10.207473 0 565900 -10.207473 -10.207473 0.0071832908 -0.0044681677 -0.012193117 0.038211157 -10.207473 0 566000 -10.207473 -10.207473 -0.0096150249 -0.0092393542 -0.008122038 -0.011483683 -10.207473 0 566100 -10.207473 -10.207473 0.0018941762 0.0022474605 0.00063266435 0.0028024036 -10.207473 0 566200 -10.207473 -10.207473 3.4482787e-05 -0.00015237452 0.00053082966 -0.00027500678 -10.207473 0 566240 -10.207473 -10.207473 -0.00083066705 -0.0014857883 -0.00060429327 -0.00040191958 -10.207473 0 Loop time of 11.2583 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2074695868 -10.2074730177 -10.2074730177 Force two-norm initial, final = 0.00642527 4.36675e-06 Force max component initial, final = 0.00621253 3.89904e-06 Final line search alpha, max atom move = 1 3.89904e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 97.97 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 0.03 Comm | 0.059003 | 0.059003 | 0.059003 | 0.0 | 0.52 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.1646 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566240 -10.20856 -10.20856 -2.288502 0.73750344 -0.34135933 -7.2616502 -10.20856 0 566300 -10.208585 -10.208585 0.081390592 0.038972683 0.082051619 0.12314747 -10.208585 0 566400 -10.208585 -10.208585 0.00066618675 -0.0080910635 -0.0087435906 0.018833214 -10.208585 0 566500 -10.208585 -10.208585 -0.0034138896 -0.00062768438 -0.0020171878 -0.0075967968 -10.208585 0 566600 -10.208585 -10.208585 -4.7500451e-07 2.8447297e-05 1.6691809e-05 -4.6564119e-05 -10.208585 0 Loop time of 6.81504 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2085603952 -10.2085854203 -10.2085854203 Force two-norm initial, final = 0.0195653 2.41708e-07 Force max component initial, final = 0.0190563 1.22195e-07 Final line search alpha, max atom move = 0.5 6.10975e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6652 | 6.6652 | 6.6652 | 0.0 | 97.80 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 0.19 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.54 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.01 Other | | 0.09999 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138929 ave 138929 max 138929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138929 Ave neighs/atom = 1197.66 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566600 -10.210395 -10.210395 -3.7426178 1.2271399 -0.54818296 -11.90681 -10.210395 0 566700 -10.210462 -10.210462 0.15752875 0.1269322 0.22070276 0.12495129 -10.210462 0 566800 -10.210463 -10.210463 -0.00041957198 0.0045515895 -0.0093009294 0.003490624 -10.210463 0 566900 -10.210463 -10.210463 0.017106247 0.025338655 0.016544611 0.0094354742 -10.210463 0 566955 -10.210463 -10.210463 -2.1625889e-07 9.6523549e-06 -6.0555628e-06 -4.2455687e-06 -10.210463 0 Loop time of 6.69326 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2103953086 -10.2104633603 -10.2104633603 Force two-norm initial, final = 0.0320816 6.03375e-07 Force max component initial, final = 0.0312429 1.23012e-07 Final line search alpha, max atom move = 0.5 6.15062e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.547 | 6.547 | 6.547 | 0.0 | 97.81 Neigh | 0.012397 | 0.012397 | 0.012397 | 0.0 | 0.19 Comm | 0.036016 | 0.036016 | 0.036016 | 0.0 | 0.54 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.01 Other | | 0.09726 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139003 ave 139003 max 139003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139003 Ave neighs/atom = 1198.3 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566955 -10.212993 -10.212993 -5.2353744 1.6014282 -0.76443684 -16.543114 -10.212993 0 567000 -10.213121 -10.213121 -0.1186776 -0.11268728 -0.0045826092 -0.23876293 -10.213121 0 567100 -10.213126 -10.213126 -0.010103088 0.0026231697 -0.032693298 -0.00023913702 -10.213126 0 567200 -10.213126 -10.213126 -0.0013502498 -0.0029228174 0.00030141707 -0.0014293489 -10.213126 0 567300 -10.213126 -10.213126 -0.0001012867 -7.5338614e-05 -0.00033093595 0.00010241445 -10.213126 0 567400 -10.213126 -10.213126 -0.00029449989 -0.0006986825 8.7809527e-05 -0.00027262671 -10.213126 0 567455 -10.213126 -10.213126 0.0007605655 0.00036528152 0.001173452 0.00074296297 -10.213126 0 Loop time of 9.56152 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2129934213 -10.2131260599 -10.2131260599 Force two-norm initial, final = 0.0445365 3.82632e-06 Force max component initial, final = 0.0434008 3.07787e-06 Final line search alpha, max atom move = 1 3.07787e-06 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.344 | 9.344 | 9.344 | 0.0 | 97.72 Neigh | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.27 Comm | 0.051198 | 0.051198 | 0.051198 | 0.0 | 0.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.01 Other | | 0.1396 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139024 ave 139024 max 139024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139024 Ave neighs/atom = 1198.48 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 : 567455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567455 -10.216376 -10.216376 -6.6568426 1.8858571 -0.93356256 -20.922822 -10.216376 0 567500 -10.216583 -10.216583 0.1766197 1.0775452 -0.51918522 -0.028500881 -10.216583 0 567600 -10.216588 -10.216588 0.21678418 -0.33962528 0.62395103 0.3660268 -10.216588 0 567700 -10.21659 -10.21659 0.19889875 0.5641568 0.062596243 -0.030056789 -10.21659 0 567800 -10.216591 -10.216591 -0.29355653 -0.39671998 -0.37563565 -0.10831396 -10.216591 0 567900 -10.216593 -10.216593 -0.23571448 -0.14942933 -0.29880822 -0.2589059 -10.216593 0 568000 -10.216593 -10.216593 -0.068799692 -0.07867074 -0.043181014 -0.084547323 -10.216593 0 568100 -10.216593 -10.216593 0.0083784128 0.00054403899 0.0018292661 0.022761933 -10.216593 0 568200 -10.216593 -10.216593 -0.0015821895 0.0028256086 -0.0034340997 -0.0041380772 -10.216593 0 568300 -10.216593 -10.216593 0.00015886804 0.00055084449 -0.00024080852 0.00016656815 -10.216593 0 568400 -10.216593 -10.216593 -8.2616684e-05 -9.9138902e-05 -0.00040069862 0.00025198747 -10.216593 0 568500 -10.216593 -10.216593 -4.0431238e-05 -0.00015336371 5.347155e-05 -2.1401555e-05 -10.216593 0 568512 -10.216593 -10.216593 -1.4959692e-08 1.6649978e-07 -6.8017776e-08 -1.4336108e-07 -10.216593 0 Loop time of 21.0597 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2163761739 -10.2165931755 -10.2165931755 Force two-norm initial, final = 0.0562931 3.49133e-08 Force max component initial, final = 0.0548775 7.66488e-09 Final line search alpha, max atom move = 0.5 3.83244e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 97.81 Neigh | 0.039072 | 0.039072 | 0.039072 | 0.0 | 0.19 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.52 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.3093 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139069 ave 139069 max 139069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139069 Ave neighs/atom = 1198.87 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 : 568512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568512 -10.220555 -10.220555 -8.062584 2.0736394 -1.1352541 -25.126137 -10.220555 0 568600 -10.220865 -10.220865 -0.27148381 -0.77791959 -0.076731613 0.04019978 -10.220865 0 568700 -10.220869 -10.220869 0.20587697 0.08190387 0.34309743 0.19262961 -10.220869 0 568800 -10.220871 -10.220871 -0.13805704 -0.40415712 0.099913345 -0.10992734 -10.220871 0 568900 -10.220874 -10.220874 -0.13144497 -0.20742522 -0.34993581 0.16302611 -10.220874 0 569000 -10.220874 -10.220874 -0.037294927 -0.13370316 0.019859747 0.0019586263 -10.220874 0 569100 -10.220874 -10.220874 -0.010714995 -0.029611137 -0.0062085182 0.00367467 -10.220874 0 569200 -10.220874 -10.220874 -0.006493357 -0.014800636 -0.018497951 0.013818516 -10.220874 0 569300 -10.220874 -10.220874 4.6641098e-05 0.00010910341 -4.0730196e-05 7.1550081e-05 -10.220874 0 569350 -10.220874 -10.220874 7.3004421e-05 9.3490072e-05 8.6914435e-05 3.8608757e-05 -10.220874 0 Loop time of 16.9495 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2205550023 -10.220874197 -10.220874197 Force two-norm initial, final = 0.0675578 4.33868e-07 Force max component initial, final = 0.0658818 2.45031e-07 Final line search alpha, max atom move = 1 2.45031e-07 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.568 | 16.568 | 16.568 | 0.0 | 97.75 Neigh | 0.043192 | 0.043192 | 0.043192 | 0.0 | 0.25 Comm | 0.089131 | 0.089131 | 0.089131 | 0.0 | 0.53 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.01 Other | | 0.2472 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 569350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569350 -10.22552 -10.22552 -9.3530539 2.1121016 -1.2728571 -28.898406 -10.22552 0 569400 -10.225932 -10.225932 0.29842836 0.10913374 0.16517598 0.62097536 -10.225932 0 569500 -10.225952 -10.225952 -0.11245879 -0.16319978 -0.24540986 0.071233276 -10.225952 0 569600 -10.225952 -10.225952 -0.0004268696 -0.0038221652 -0.0006449389 0.0031864953 -10.225952 0 569700 -10.225952 -10.225952 -0.0015662284 -0.00055596182 -0.0027789617 -0.0013637617 -10.225952 0 569719 -10.225952 -10.225952 -0.00016953769 -0.00027107653 -2.9360462e-05 -0.00020817607 -10.225952 0 Loop time of 7.48569 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2255200378 -10.2259517337 -10.2259517337 Force two-norm initial, final = 0.0776435 1.39983e-06 Force max component initial, final = 0.0757445 7.10156e-07 Final line search alpha, max atom move = 1 7.10156e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2429 | 7.2429 | 7.2429 | 0.0 | 96.76 Neigh | 0.090773 | 0.090773 | 0.090773 | 0.0 | 1.21 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 0.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.01 Other | | 0.1082 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 569719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569719 -10.231207 -10.231207 -10.487288 1.9570299 -1.3834835 -32.03541 -10.231207 0 569800 -10.231739 -10.231739 -0.23341882 -1.5255743 0.0059528 0.8193651 -10.231739 0 569900 -10.231748 -10.231748 -0.18377191 -0.33974763 -0.12714095 -0.084427157 -10.231748 0 570000 -10.231748 -10.231748 -0.012179563 -0.025874369 -0.026542028 0.015877707 -10.231748 0 570100 -10.231748 -10.231748 0.0075799252 -0.026961876 0.016405827 0.033295824 -10.231748 0 570200 -10.231748 -10.231748 0.0031712434 0.014819963 -0.00086750385 -0.0044387286 -10.231748 0 570300 -10.231748 -10.231748 0.0011752003 -0.0022188845 0.0027924756 0.0029520099 -10.231748 0 570400 -10.231748 -10.231748 -0.0003942861 7.0094323e-05 -0.00040518028 -0.00084777235 -10.231748 0 570433 -10.231748 -10.231748 -1.7311218e-06 9.4152674e-07 -2.7300055e-06 -3.4048868e-06 -10.231748 0 Loop time of 14.3278 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2312066963 -10.2317480773 -10.2317480773 Force two-norm initial, final = 0.086001 3.78241e-07 Force max component initial, final = 0.0839308 7.00977e-08 Final line search alpha, max atom move = 0.5 3.50489e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 97.62 Neigh | 0.054722 | 0.054722 | 0.054722 | 0.0 | 0.38 Comm | 0.076417 | 0.076417 | 0.076417 | 0.0 | 0.53 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.01 Other | | 0.2087 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138902 ave 138902 max 138902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138902 Ave neighs/atom = 1197.43 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 : 570433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570433 -10.237454 -10.237454 -11.2341 1.621714 -1.3516092 -33.972405 -10.237454 0 570500 -10.238051 -10.238051 -1.2576177 -1.4416123 -0.62425462 -1.7069862 -10.238051 0 570600 -10.238075 -10.238075 -0.0080780647 -0.015240533 -0.0068139595 -0.0021797016 -10.238075 0 570700 -10.238076 -10.238076 -0.020016822 -0.028914775 -0.033165254 0.0020295626 -10.238076 0 570800 -10.238076 -10.238076 0.01302309 0.0061038877 0.013320137 0.019645245 -10.238076 0 570900 -10.238076 -10.238076 0.0029271779 0.0026479443 0.0049384017 0.0011951877 -10.238076 0 571000 -10.238076 -10.238076 -0.0047645509 -0.0026687949 -0.0041491614 -0.0074756965 -10.238076 0 571100 -10.238076 -10.238076 0.00050320625 0.0010454857 0.0010547439 -0.00059061083 -10.238076 0 571200 -10.238076 -10.238076 -0.00025487269 -0.00029863446 -0.00021370565 -0.00025227795 -10.238076 0 571288 -10.238076 -10.238076 8.1735774e-05 0.00010903961 4.6709365e-05 8.9458348e-05 -10.238076 0 Loop time of 17.3023 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2374538564 -10.2380756648 -10.2380756648 Force two-norm initial, final = 0.0911313 4.00231e-07 Force max component initial, final = 0.0889637 2.8537e-07 Final line search alpha, max atom move = 1 2.8537e-07 Iterations, force evaluations = 855 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.892 | 16.892 | 16.892 | 0.0 | 97.63 Neigh | 0.064965 | 0.064965 | 0.064965 | 0.0 | 0.38 Comm | 0.091952 | 0.091952 | 0.091952 | 0.0 | 0.53 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.2517 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139012 ave 139012 max 139012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139012 Ave neighs/atom = 1198.38 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 : 571288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571288 -10.243932 -10.243932 -11.382736 0.9816615 -1.1306029 -33.999266 -10.243932 0 571300 -10.24444 -10.24444 -1.2344502 -0.92898819 -0.82988592 -1.9444765 -10.24444 0 571400 -10.244552 -10.244552 0.12589553 0.61226819 0.37237941 -0.60696099 -10.244552 0 571500 -10.244558 -10.244558 -0.02298448 -0.42430893 0.14007287 0.21528263 -10.244558 0 571600 -10.244562 -10.244562 0.15396529 -0.056739674 0.54512375 -0.026488215 -10.244562 0 571700 -10.244566 -10.244566 0.0040559473 -0.062096426 0.51896429 -0.44470002 -10.244566 0 571800 -10.244567 -10.244567 0.0016612675 0.041015488 -0.0036530378 -0.032378648 -10.244567 0 571900 -10.244567 -10.244567 0.00080622571 0.0025592991 0.0087370943 -0.0088777162 -10.244567 0 572000 -10.244567 -10.244567 0.0012753323 0.0016442681 0.0010206494 0.0011610794 -10.244567 0 572100 -10.244567 -10.244567 0.00016022246 8.8931929e-05 9.547968e-05 0.00029625578 -10.244567 0 572118 -10.244567 -10.244567 -1.5273544e-05 -3.6888693e-06 -2.1095295e-05 -2.1036467e-05 -10.244567 0 Loop time of 16.6314 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2439321144 -10.2445668016 -10.2445668016 Force two-norm initial, final = 0.091132 1.03463e-07 Force max component initial, final = 0.0889902 5.51918e-08 Final line search alpha, max atom move = 1 5.51918e-08 Iterations, force evaluations = 830 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 97.66 Neigh | 0.058372 | 0.058372 | 0.058372 | 0.0 | 0.35 Comm | 0.088439 | 0.088439 | 0.088439 | 0.0 | 0.53 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.2408 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139126 ave 139126 max 139126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139126 Ave neighs/atom = 1199.36 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 : 572118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572118 -10.25007 -10.25007 -10.60452 0.055290445 -0.67303454 -31.195816 -10.25007 0 572200 -10.250607 -10.250607 0.14274023 -0.085602315 0.42873664 0.085086381 -10.250607 0 572300 -10.250608 -10.250608 -0.060794364 -0.2035316 0.10974372 -0.088595214 -10.250608 0 572400 -10.250608 -10.250608 -0.0052656923 -0.10612484 0.0076776274 0.082650139 -10.250608 0 572500 -10.250609 -10.250609 0.014900952 0.27313723 -0.064775145 -0.16365923 -10.250609 0 572600 -10.250609 -10.250609 0.0095130271 0.0060380621 0.004930738 0.017570281 -10.250609 0 572700 -10.250609 -10.250609 -0.00048217681 -0.0031345847 0.004024922 -0.0023368678 -10.250609 0 572800 -10.250609 -10.250609 -0.00021023329 -0.00018703388 -0.00016317285 -0.00028049313 -10.250609 0 572824 -10.250609 -10.250609 -5.5691031e-07 -6.9870172e-06 -5.9832701e-06 1.1299556e-05 -10.250609 0 Loop time of 14.4419 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2500697605 -10.2506089662 -10.2506089662 Force two-norm initial, final = 0.0835708 2.61906e-07 Force max component initial, final = 0.081613 5.36389e-08 Final line search alpha, max atom move = 0.5 2.68194e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 97.68 Neigh | 0.048802 | 0.048802 | 0.048802 | 0.0 | 0.34 Comm | 0.075999 | 0.075999 | 0.075999 | 0.0 | 0.53 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.209 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139347 ave 139347 max 139347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139347 Ave neighs/atom = 1201.27 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 : 572824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572824 -10.255026 -10.255026 -8.4445736 -1.0644324 0.20245321 -24.471741 -10.255026 0 572900 -10.255354 -10.255354 -0.37982462 -1.3471569 -1.1520374 1.3597204 -10.255354 0 573000 -10.255358 -10.255358 -0.016990913 0.068452891 -0.17491068 0.055485048 -10.255358 0 573100 -10.255358 -10.255358 -0.086964533 -0.12822331 -0.046131355 -0.086538939 -10.255358 0 573200 -10.255358 -10.255358 -0.043626958 -0.059129942 -0.078726617 0.0069756837 -10.255358 0 573300 -10.255359 -10.255359 -0.013664357 0.005039922 -0.032430617 -0.013602376 -10.255359 0 573400 -10.255359 -10.255359 0.003782883 0.024528409 -0.042229315 0.029049555 -10.255359 0 573500 -10.255359 -10.255359 -0.00052047536 -0.012418433 0.011253668 -0.00039666156 -10.255359 0 573600 -10.255359 -10.255359 0.0011023809 0.00098293936 0.0014683592 0.00085584407 -10.255359 0 573700 -10.255359 -10.255359 2.0129243e-05 3.5914374e-05 -4.5328725e-05 6.9802081e-05 -10.255359 0 573720 -10.255359 -10.255359 0.00012266952 9.319315e-05 0.00018705126 8.7764146e-05 -10.255359 0 Loop time of 18.1375 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 = -10.2550255568 -10.255358602 -10.255358602 Force two-norm initial, final = 0.0656272 6.54714e-07 Force max component initial, final = 0.0639942 4.8899e-07 Final line search alpha, max atom move = 1 4.8899e-07 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 97.67 Neigh | 0.062768 | 0.062768 | 0.062768 | 0.0 | 0.35 Comm | 0.095594 | 0.095594 | 0.095594 | 0.0 | 0.53 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.2625 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573720 -10.257853 -10.257853 -4.7804666 -2.2606973 1.4644653 -13.545168 -10.257853 0 573800 -10.257956 -10.257956 -0.10703803 -0.26633892 -0.19952832 0.14475315 -10.257956 0 573900 -10.257959 -10.257959 0.12330301 0.11555992 0.15740101 0.096948101 -10.257959 0 574000 -10.257959 -10.257959 0.014625406 0.022967456 0.027516781 -0.0066080207 -10.257959 0 574100 -10.257959 -10.257959 -0.00074931474 -0.0014980572 0.00056612082 -0.0013160079 -10.257959 0 574200 -10.257959 -10.257959 0.00017418174 0.00030200606 2.4059619e-05 0.00019647953 -10.257959 0 574300 -10.257959 -10.257959 -3.188261e-05 -7.2373552e-05 5.5131099e-05 -7.8405377e-05 -10.257959 0 574400 -10.257959 -10.257959 4.2498045e-08 -1.1103461e-06 -1.0622564e-06 2.3000966e-06 -10.257959 0 574500 -10.257959 -10.257959 6.2910809e-07 2.6688378e-06 2.8156257e-06 -3.5971392e-06 -10.257959 0 574600 -10.257959 -10.257959 4.6395156e-08 1.7103296e-07 1.9637722e-07 -2.2822472e-07 -10.257959 0 574700 -10.257959 -10.257959 1.2509445e-07 2.068844e-07 2.1823197e-07 -4.9833037e-08 -10.257959 0 574775 -10.257959 -10.257959 -8.1911393e-10 -2.5151145e-09 -2.8908841e-09 2.9486568e-09 -10.257959 0 Loop time of 21.539 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578532934 -10.2579589896 -10.2579589896 Force two-norm initial, final = 0.0370216 3.4353e-11 Force max component initial, final = 0.0354094 7.70861e-12 Final line search alpha, max atom move = 0.5 3.85431e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 97.90 Neigh | 0.025361 | 0.025361 | 0.025361 | 0.0 | 0.12 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.51 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 0.3133 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 574775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574775 -10.257935 -10.257935 -0.052880721 -3.3570894 2.9130164 0.28543083 -10.257935 0 574800 -10.257943 -10.257943 -0.028994105 0.12547288 -0.29215958 0.079704385 -10.257943 0 574900 -10.257943 -10.257943 0.057809307 0.10831275 -0.024959371 0.090074546 -10.257943 0 575000 -10.257944 -10.257944 0.025212109 0.22900953 -0.035679856 -0.11769335 -10.257944 0 575100 -10.257944 -10.257944 0.042182518 -0.0085226789 0.12872784 0.0063423914 -10.257944 0 575200 -10.257944 -10.257944 0.0071224935 -0.00072161836 0.013979704 0.0081093944 -10.257944 0 575300 -10.257944 -10.257944 0.0049724738 0.0042963695 0.013845958 -0.003224906 -10.257944 0 575400 -10.257944 -10.257944 0.00028287113 -0.00015583322 0.00079761909 0.00020682751 -10.257944 0 575500 -10.257944 -10.257944 0.00013669142 0.00021293256 6.7073383e-05 0.00013006833 -10.257944 0 575600 -10.257944 -10.257944 4.9092952e-06 -1.2977801e-06 1.9387717e-05 -3.362051e-06 -10.257944 0 575700 -10.257944 -10.257944 8.9674179e-08 1.2986356e-07 5.021249e-08 8.8946486e-08 -10.257944 0 575744 -10.257944 -10.257944 6.9756905e-09 1.3181423e-08 -9.9288707e-09 1.7674519e-08 -10.257944 0 Loop time of 19.4674 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2579347019 -10.2579438841 -10.2579438841 Force two-norm initial, final = 0.0118869 7.89754e-11 Force max component initial, final = 0.00877447 4.61958e-11 Final line search alpha, max atom move = 1 4.61958e-11 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 98.00 Neigh | 0.0051279 | 0.0051279 | 0.0051279 | 0.0 | 0.03 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 0.51 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.01 Other | | 0.2825 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139432 ave 139432 max 139432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139432 Ave neighs/atom = 1202 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 : 575744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575744 -10.255421 -10.255421 4.6354132 -4.128559 4.1897845 13.845014 -10.255421 0 575800 -10.25552 -10.25552 0.0277785 -0.72888597 0.28489036 0.52733112 -10.25552 0 575900 -10.255522 -10.255522 0.0068763391 -0.0063833096 0.0083990718 0.018613255 -10.255522 0 576000 -10.255522 -10.255522 0.001833293 0.0050526617 0.0032565291 -0.0028093118 -10.255522 0 576100 -10.255522 -10.255522 0.0001993244 0.00029566212 9.1054448e-05 0.00021125663 -10.255522 0 576124 -10.255522 -10.255522 1.1078864e-05 3.9674521e-05 -1.2871335e-05 6.4334047e-06 -10.255522 0 Loop time of 7.598 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2554209919 -10.2555221436 -10.2555221436 Force two-norm initial, final = 0.0402107 2.72391e-07 Force max component initial, final = 0.0361869 1.03729e-07 Final line search alpha, max atom move = 0.5 5.18647e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.422 | 7.422 | 7.422 | 0.0 | 97.68 Neigh | 0.024206 | 0.024206 | 0.024206 | 0.0 | 0.32 Comm | 0.040283 | 0.040283 | 0.040283 | 0.0 | 0.53 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.01 Other | | 0.1108 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139354 ave 139354 max 139354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139354 Ave neighs/atom = 1201.33 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 : 576124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576124 -10.251157 -10.251157 8.1575123 -4.5405317 4.9457609 24.067308 -10.251157 0 576200 -10.251428 -10.251428 -0.15805146 -0.092346158 -0.30469326 -0.077114969 -10.251428 0 576300 -10.25143 -10.25143 0.018606621 -0.027417819 0.072134452 0.011103229 -10.25143 0 576400 -10.251431 -10.251431 -0.032333851 -0.036280662 0.13682013 -0.19754102 -10.251431 0 576500 -10.251431 -10.251431 -0.051186326 -0.15716093 0.046452197 -0.042850251 -10.251431 0 576600 -10.251431 -10.251431 -0.0060867227 -0.0038232501 -0.0055005658 -0.0089363524 -10.251431 0 576700 -10.251431 -10.251431 -0.011202204 -0.0027436509 -0.023072367 -0.0077905923 -10.251431 0 576800 -10.251431 -10.251431 -0.0073918125 -0.0086596151 -0.0026260014 -0.010889821 -10.251431 0 576900 -10.251431 -10.251431 0.002721853 0.004649876 0.0015062724 0.0020094107 -10.251431 0 577000 -10.251431 -10.251431 0.0047241325 0.0020241705 0.0067131674 0.0054350596 -10.251431 0 577100 -10.251431 -10.251431 6.2933744e-05 0.00016221427 -3.9299417e-05 6.5886383e-05 -10.251431 0 577179 -10.251431 -10.251431 -3.2428836e-06 3.5287421e-06 -1.1049187e-05 -2.2082061e-06 -10.251431 0 Loop time of 21.4002 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.251157077 -10.2514314646 -10.2514314646 Force two-norm initial, final = 0.0668341 4.09078e-08 Force max component initial, final = 0.062915 2.8889e-08 Final line search alpha, max atom move = 0.5 1.44445e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.947 | 20.947 | 20.947 | 0.0 | 97.88 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 0.14 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 0.52 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.311 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 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 : 577179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577179 -10.246141 -10.246141 9.9867466 -4.6300064 5.1016707 29.488576 -10.246141 0 577200 -10.246501 -10.246501 -1.7882638 -2.3951207 -1.1752076 -1.7944633 -10.246501 0 577300 -10.246535 -10.246535 0.11623535 0.17224139 0.1408951 0.035569577 -10.246535 0 577400 -10.246535 -10.246535 -0.046301294 -0.084878526 -0.075837499 0.021812143 -10.246535 0 577500 -10.246536 -10.246536 -0.00043255808 0.0046921084 0.0022195731 -0.0082093557 -10.246536 0 577600 -10.246536 -10.246536 -0.00039821505 -0.00031411142 -0.0003395751 -0.00054095864 -10.246536 0 577700 -10.246536 -10.246536 -2.6383766e-05 -2.5173591e-05 -7.5662075e-06 -4.6411499e-05 -10.246536 0 577800 -10.246536 -10.246536 -3.7167233e-06 -4.9842154e-06 -2.267622e-06 -3.8983326e-06 -10.246536 0 577886 -10.246536 -10.246536 -8.6360625e-10 -7.7512834e-10 -7.7037667e-10 -1.0453137e-09 -10.246536 0 Loop time of 14.3932 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2461407027 -10.2465355261 -10.2465355261 Force two-norm initial, final = 0.0810201 1.63907e-11 Force max component initial, final = 0.0771081 3.56003e-12 Final line search alpha, max atom move = 0.5 1.78001e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 97.86 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 0.16 Comm | 0.074554 | 0.074554 | 0.074554 | 0.0 | 0.52 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.01 Other | | 0.2098 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139306 ave 139306 max 139306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139306 Ave neighs/atom = 1200.91 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 : 577886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577886 -10.241115 -10.241115 10.365537 -4.4068502 4.7919758 30.711487 -10.241115 0 577900 -10.241453 -10.241453 -0.31662688 -2.8576881 0.16587981 1.7419276 -10.241453 0 578000 -10.241533 -10.241533 -0.055867241 -0.13970013 -0.022274407 -0.0056271818 -10.241533 0 578100 -10.241533 -10.241533 0.00046375406 0.037059246 -0.020104753 -0.015563231 -10.241533 0 578200 -10.241533 -10.241533 0.022291573 0.073892743 -0.011929435 0.0049114093 -10.241533 0 578300 -10.241533 -10.241533 -0.036240612 -0.026762146 -0.07699327 -0.0049664187 -10.241533 0 578400 -10.241533 -10.241533 -0.0039399721 0.0030900716 -0.0028093804 -0.012100608 -10.241533 0 578500 -10.241533 -10.241533 0.00056248484 0.0018093253 0.00010714851 -0.00022901929 -10.241533 0 578590 -10.241533 -10.241533 -1.2044444e-05 -0.00015959149 0.00014316869 -1.9710532e-05 -10.241533 0 Loop time of 14.0815 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2411154364 -10.2415333751 -10.2415333751 Force two-norm initial, final = 0.0839957 9.24218e-07 Force max component initial, final = 0.0803336 4.17657e-07 Final line search alpha, max atom move = 0.5 2.08828e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 97.78 Neigh | 0.031423 | 0.031423 | 0.031423 | 0.0 | 0.22 Comm | 0.073751 | 0.073751 | 0.073751 | 0.0 | 0.52 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.206 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139250 ave 139250 max 139250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139250 Ave neighs/atom = 1200.43 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 : 578590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578590 -10.236516 -10.236516 9.6874056 -4.0282392 4.2019084 28.888548 -10.236516 0 578600 -10.236792 -10.236792 -7.7685907 -2.8968923 -22.648337 2.2394573 -10.236792 0 578700 -10.236879 -10.236879 0.41774947 -0.21075412 0.441578 1.0224245 -10.236879 0 578800 -10.236883 -10.236883 -0.0023775695 -0.016673807 0.0013927236 0.0081483746 -10.236883 0 578900 -10.236883 -10.236883 -0.0054688347 -0.0079176196 0.0097751326 -0.018264017 -10.236883 0 579000 -10.236883 -10.236883 0.0053685292 0.0045093176 0.0028073645 0.0087889057 -10.236883 0 579100 -10.236883 -10.236883 0.00028793996 0.0029975658 0.0014639506 -0.0035976965 -10.236883 0 579200 -10.236883 -10.236883 -0.00022614275 -0.00028840754 -0.00035804921 -3.1971515e-05 -10.236883 0 579293 -10.236883 -10.236883 -5.9487072e-05 -0.0001222189 -0.00015768127 0.00010143896 -10.236883 0 Loop time of 14.2074 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 = -10.2365162823 -10.2368829941 -10.2368829941 Force two-norm initial, final = 0.0788491 6.97222e-07 Force max component initial, final = 0.0755929 4.12729e-07 Final line search alpha, max atom move = 1 4.12729e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 97.76 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 0.23 Comm | 0.074786 | 0.074786 | 0.074786 | 0.0 | 0.53 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.01 Other | | 0.2087 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139186 ave 139186 max 139186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139186 Ave neighs/atom = 1199.88 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 : 579293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579293 -10.232565 -10.232565 8.4455698 -3.4399263 3.4957832 25.280853 -10.232565 0 579300 -10.232753 -10.232753 0.41101474 -1.1915506 1.0150603 1.4095345 -10.232753 0 579400 -10.232841 -10.232841 -0.027453361 -1.063062 0.78562304 0.19507884 -10.232841 0 579500 -10.232845 -10.232845 0.078868859 0.24100275 -0.058563594 0.054167417 -10.232845 0 579600 -10.232845 -10.232845 -0.099829789 0.0037670678 -0.022880083 -0.28037635 -10.232845 0 579700 -10.232845 -10.232845 -0.053506253 -0.063431528 -0.052062836 -0.045024395 -10.232845 0 579800 -10.232845 -10.232845 -0.005367317 -0.0011205286 -0.0025037787 -0.012477644 -10.232845 0 579900 -10.232845 -10.232845 -0.0028560409 0.00022747052 0.00075909198 -0.0095546852 -10.232845 0 580000 -10.232845 -10.232845 -0.00012905966 -0.0012815522 -0.0010284362 0.0019228094 -10.232845 0 580100 -10.232845 -10.232845 -2.9612897e-06 -2.8286117e-06 8.4878688e-06 -1.4543126e-05 -10.232845 0 580200 -10.232845 -10.232845 6.4303224e-07 7.4648495e-07 8.680718e-07 3.1453998e-07 -10.232845 0 580300 -10.232845 -10.232845 5.3416622e-09 -2.3235329e-08 1.6626105e-08 2.2634211e-08 -10.232845 0 580349 -10.232845 -10.232845 -4.4236242e-10 -3.0833459e-09 -5.9507974e-10 2.3513384e-09 -10.232845 0 Loop time of 21.2601 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.232564795 -10.2328453876 -10.2328453876 Force two-norm initial, final = 0.0689045 1.32486e-11 Force max component initial, final = 0.066176 8.07416e-12 Final line search alpha, max atom move = 0.5 4.03708e-12 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.794 | 20.794 | 20.794 | 0.0 | 97.81 Neigh | 0.043329 | 0.043329 | 0.043329 | 0.0 | 0.20 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.52 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 0.3094 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 1199.63 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 : 580349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580349 -10.229363 -10.229363 6.8706938 -2.8317388 2.7578235 20.685997 -10.229363 0 580400 -10.229546 -10.229546 0.099611822 0.31931212 0.46627229 -0.48674894 -10.229546 0 580500 -10.229551 -10.229551 -0.21611727 -0.68003126 -0.015062863 0.046742308 -10.229551 0 580600 -10.229552 -10.229552 0.093415778 0.17110979 0.19133984 -0.082202303 -10.229552 0 580700 -10.229553 -10.229553 0.012105224 0.012129035 0.026377253 -0.0021906145 -10.229553 0 580800 -10.229553 -10.229553 0.0023414897 -0.025698478 -0.0076809897 0.040403937 -10.229553 0 580900 -10.229553 -10.229553 0.0077887613 0.0071303354 0.0053297275 0.010906221 -10.229553 0 581000 -10.229553 -10.229553 0.0023753911 0.0017110687 0.003392724 0.0020223805 -10.229553 0 581100 -10.229553 -10.229553 -2.3838535e-05 0.00082390163 -0.00075008823 -0.000145329 -10.229553 0 581200 -10.229553 -10.229553 -0.0021231258 -0.0039938617 -0.00024805214 -0.0021274636 -10.229553 0 581300 -10.229553 -10.229553 -1.4251246e-05 -3.6886517e-06 -1.1241022e-05 -2.7824064e-05 -10.229553 0 581400 -10.229553 -10.229553 6.856686e-07 -1.3090602e-06 1.6939091e-06 1.6721569e-06 -10.229553 0 581413 -10.229553 -10.229553 -3.9934301e-07 -3.8632743e-07 -4.1836154e-07 -3.9334007e-07 -10.229553 0 Loop time of 21.2297 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.229363435 -10.2295526063 -10.2295526063 Force two-norm initial, final = 0.0563517 3.24849e-09 Force max component initial, final = 0.0541655 1.09572e-09 Final line search alpha, max atom move = 0.5 5.47861e-10 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.783 | 20.783 | 20.783 | 0.0 | 97.90 Neigh | 0.024698 | 0.024698 | 0.024698 | 0.0 | 0.12 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.52 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.01 Other | | 0.3095 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139076 ave 139076 max 139076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139076 Ave neighs/atom = 1198.93 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 : 581413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581413 -10.226953 -10.226953 5.1720987 -2.1313639 2.0303926 15.617267 -10.226953 0 581500 -10.227062 -10.227062 -0.14212863 -0.097954287 -0.14985065 -0.17858094 -10.227062 0 581600 -10.227062 -10.227062 -0.049248783 -0.014540448 -0.16809574 0.034889838 -10.227062 0 581700 -10.227062 -10.227062 -0.01075217 0.006862517 -0.031975283 -0.0071437444 -10.227062 0 581800 -10.227062 -10.227062 -0.13472868 -0.15429826 -0.069625071 -0.18026271 -10.227062 0 581900 -10.227062 -10.227062 -0.017595999 -0.021367473 -0.016896849 -0.014523674 -10.227062 0 582000 -10.227062 -10.227062 -0.0014766775 -0.0019554204 -0.0025470184 7.2406194e-05 -10.227062 0 582100 -10.227062 -10.227062 -1.6645667e-05 -2.3707307e-05 -4.7345149e-05 2.1115455e-05 -10.227062 0 582143 -10.227062 -10.227062 -6.9213029e-05 -6.9689594e-05 -6.2904458e-05 -7.5045034e-05 -10.227062 0 Loop time of 14.6657 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2269528674 -10.2270623689 -10.2270623689 Force two-norm initial, final = 0.0425289 3.20537e-07 Force max component initial, final = 0.040904 1.96553e-07 Final line search alpha, max atom move = 1 1.96553e-07 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 97.82 Neigh | 0.026757 | 0.026757 | 0.026757 | 0.0 | 0.18 Comm | 0.076916 | 0.076916 | 0.076916 | 0.0 | 0.52 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.214 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139084 ave 139084 max 139084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139084 Ave neighs/atom = 1199 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 : 582143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582143 -10.225346 -10.225346 3.4186772 -1.451117 1.317429 10.38972 -10.225346 0 582200 -10.225394 -10.225394 -0.168708 -0.18969542 -0.11576344 -0.20066514 -10.225394 0 582300 -10.225395 -10.225395 0.013857144 0.037523082 0.017589664 -0.013541313 -10.225395 0 582400 -10.225396 -10.225396 -0.0062747575 -0.0036902316 -0.011261968 -0.0038720733 -10.225396 0 582500 -10.225396 -10.225396 2.1913409e-05 0.0019480497 -0.0013612973 -0.00052101224 -10.225396 0 582600 -10.225396 -10.225396 -0.00011252911 -0.00014239961 -0.00024457252 4.9384807e-05 -10.225396 0 582700 -10.225396 -10.225396 -1.3487138e-05 7.0227544e-05 -2.776816e-05 -8.2920796e-05 -10.225396 0 582800 -10.225396 -10.225396 1.5040757e-05 5.5426643e-06 1.5136169e-06 3.806599e-05 -10.225396 0 582900 -10.225396 -10.225396 -5.5501079e-07 -1.2524027e-06 -3.1377306e-07 -9.88566e-08 -10.225396 0 583000 -10.225396 -10.225396 2.412552e-07 3.3650841e-08 3.3172399e-07 3.5839078e-07 -10.225396 0 583100 -10.225396 -10.225396 2.5500941e-08 -1.5074004e-08 2.6032658e-07 -1.6874976e-07 -10.225396 0 583200 -10.225396 -10.225396 -1.5103731e-07 -1.901565e-07 -1.3005331e-07 -1.3290212e-07 -10.225396 0 583300 -10.225396 -10.225396 8.71068e-09 3.5779198e-08 1.7551864e-08 -2.7199022e-08 -10.225396 0 583400 -10.225396 -10.225396 -1.7321985e-10 -6.7736663e-11 -2.6691114e-10 -1.8501174e-10 -10.225396 0 583403 -10.225396 -10.225396 -6.6519961e-11 -9.3951462e-11 -4.2860922e-11 -6.2747499e-11 -10.225396 0 Loop time of 25.2619 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2253459556 -10.2253956686 -10.2253956686 Force two-norm initial, final = 0.0283026 3.55332e-13 Force max component initial, final = 0.0272179 2.46162e-13 Final line search alpha, max atom move = 1 2.46162e-13 Iterations, force evaluations = 1260 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.742 | 24.742 | 24.742 | 0.0 | 97.94 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.07 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.52 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 0.3688 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139118 ave 139118 max 139118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139118 Ave neighs/atom = 1199.29 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583403 -10.224543 -10.224543 1.7189924 -0.70553553 0.658942 5.2035708 -10.224543 0 583500 -10.224556 -10.224556 -0.21926114 -0.36561939 -0.24015312 -0.052010902 -10.224556 0 583600 -10.224557 -10.224557 -0.0059448735 -0.021912886 0.048341929 -0.044263664 -10.224557 0 583700 -10.224557 -10.224557 0.028630088 0.046638324 -0.008856101 0.048108041 -10.224557 0 583800 -10.224557 -10.224557 -0.00343793 -0.003611597 -0.0037581012 -0.0029440918 -10.224557 0 583900 -10.224557 -10.224557 -8.0976773e-06 -8.2270334e-05 -9.1920462e-05 0.00014989776 -10.224557 0 584000 -10.224557 -10.224557 0.00011654931 0.00016713782 0.00017702865 5.4814519e-06 -10.224557 0 584100 -10.224557 -10.224557 -1.0479656e-05 -8.6941132e-06 -9.6436786e-06 -1.3101175e-05 -10.224557 0 584111 -10.224557 -10.224557 -4.2334593e-07 -4.1063629e-07 -4.2091798e-07 -4.384835e-07 -10.224557 0 Loop time of 14.2409 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2245433519 -10.2245566885 -10.2245566885 Force two-norm initial, final = 0.0141835 3.32343e-09 Force max component initial, final = 0.0136336 1.14885e-09 Final line search alpha, max atom move = 0.5 5.74424e-10 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 97.96 Neigh | 0.008533 | 0.008533 | 0.008533 | 0.0 | 0.06 Comm | 0.073551 | 0.073551 | 0.073551 | 0.0 | 0.52 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.2074 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584111 -10.224544 -10.224544 0.040895483 0.0075664181 0.0078855962 0.10723444 -10.224544 0 584200 -10.224545 -10.224545 0.015320045 -0.018031135 0.092693111 -0.028701841 -10.224545 0 584300 -10.224545 -10.224545 -0.022357576 -0.019407126 0.013476204 -0.061141808 -10.224545 0 584400 -10.224545 -10.224545 -0.002200842 -0.0031776145 -0.0016922889 -0.0017326226 -10.224545 0 584466 -10.224545 -10.224545 -4.5045187e-08 -6.2977055e-06 5.7372384e-06 4.2533147e-07 -10.224545 0 Loop time of 7.17564 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2245436859 -10.2245446369 -10.2245446369 Force two-norm initial, final = 0.000836918 1.5389e-07 Force max component initial, final = 0.000294739 4.08781e-08 Final line search alpha, max atom move = 0.5 2.0439e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0337 | 7.0337 | 7.0337 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036457 | 0.036457 | 0.036457 | 0.0 | 0.51 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Other | | 0.1048 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139079 ave 139079 max 139079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139079 Ave neighs/atom = 1198.96 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584466 -10.225348 -10.225348 -1.5901387 0.71646171 -0.59957643 -4.8873014 -10.225348 0 584500 -10.225359 -10.225359 -0.40859021 -0.44741695 -0.7057397 -0.072613982 -10.225359 0 584600 -10.22536 -10.22536 0.072809017 0.14619836 0.048294142 0.02393455 -10.22536 0 584700 -10.22536 -10.22536 -0.066881159 -0.023862791 -0.064335094 -0.11244559 -10.22536 0 584800 -10.22536 -10.22536 -0.01025485 -0.011372519 -0.031502061 0.012110029 -10.22536 0 584900 -10.22536 -10.22536 0.00015304185 0.0089019458 0.014219159 -0.022661979 -10.22536 0 585000 -10.22536 -10.22536 0.0028097004 0.0030167709 0.0025156072 0.0028967233 -10.22536 0 585100 -10.22536 -10.22536 7.7144704e-05 -0.0010785822 -0.00047816627 0.0017881825 -10.22536 0 585192 -10.22536 -10.22536 4.1234902e-06 8.7411137e-05 -7.9866392e-05 4.8257255e-06 -10.22536 0 Loop time of 14.5789 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.225347901 -10.2253602043 -10.2253602043 Force two-norm initial, final = 0.013336 7.06285e-07 Force max component initial, final = 0.0128059 2.29021e-07 Final line search alpha, max atom move = 0.5 1.1451e-07 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.285 | 14.285 | 14.285 | 0.0 | 97.99 Neigh | 0.0037608 | 0.0037608 | 0.0037608 | 0.0 | 0.03 Comm | 0.075339 | 0.075339 | 0.075339 | 0.0 | 0.52 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.2131 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585192 -10.226957 -10.226957 -3.188295 1.3751496 -1.2255135 -9.7145212 -10.226957 0 585200 -10.226989 -10.226989 0.33681514 0.40297143 0.34428691 0.26318707 -10.226989 0 585300 -10.227004 -10.227004 0.016409858 -0.027025433 -0.014317211 0.090572217 -10.227004 0 585400 -10.227004 -10.227004 0.0023508404 0.0055025521 0.0018843694 -0.00033440024 -10.227004 0 585492 -10.227004 -10.227004 0.00020778592 -9.8182719e-05 -7.612912e-05 0.00079766959 -10.227004 0 Loop time of 6.0172 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2269570641 -10.2270035798 -10.2270035798 Force two-norm initial, final = 0.0264651 3.51584e-06 Force max component initial, final = 0.0254527 2.08996e-06 Final line search alpha, max atom move = 1 2.08996e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8836 | 5.8836 | 5.8836 | 0.0 | 97.78 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 0.22 Comm | 0.03154 | 0.03154 | 0.03154 | 0.0 | 0.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.01 Other | | 0.08832 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 1199.52 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585492 -10.229369 -10.229369 -4.7380538 1.9446398 -1.8362612 -14.32254 -10.229369 0 585500 -10.229438 -10.229438 0.7241686 1.1769952 1.0869774 -0.091466753 -10.229438 0 585600 -10.229471 -10.229471 -0.2075777 -0.27948828 -0.18755719 -0.15568764 -10.229471 0 585700 -10.229471 -10.229471 -0.0022195368 -0.0015562222 -0.00022096898 -0.0048814193 -10.229471 0 585800 -10.229471 -10.229471 -5.7983052e-05 0.00022645796 0.0012043485 -0.0016047557 -10.229471 0 585848 -10.229471 -10.229471 1.3491562e-06 3.4537882e-06 -1.1467759e-06 1.7404561e-06 -10.229471 0 Loop time of 7.08417 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2293692078 -10.2294709247 -10.2294709247 Force two-norm initial, final = 0.038988 2.10428e-07 Force max component initial, final = 0.0375209 5.58551e-08 Final line search alpha, max atom move = 0.5 2.79275e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9123 | 6.9123 | 6.9123 | 0.0 | 97.57 Neigh | 0.031715 | 0.031715 | 0.031715 | 0.0 | 0.45 Comm | 0.037619 | 0.037619 | 0.037619 | 0.0 | 0.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.01 Other | | 0.1019 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 1200.19 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 : 585848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585848 -10.232568 -10.232568 -6.1232599 2.5531806 -2.4052977 -18.517663 -10.232568 0 585900 -10.232728 -10.232728 -0.46365873 -0.22304583 0.9550226 -2.122953 -10.232728 0 586000 -10.232738 -10.232738 0.49830354 0.9217726 0.016278103 0.55685992 -10.232738 0 586100 -10.232741 -10.232741 -0.0653146 0.15543235 -0.28195146 -0.069424692 -10.232741 0 586200 -10.232741 -10.232741 0.033665035 0.15979082 0.025382322 -0.084178039 -10.232741 0 586300 -10.232742 -10.232742 0.005182456 0.003758263 0.012771678 -0.00098257307 -10.232742 0 586400 -10.232742 -10.232742 -6.5447184e-05 0.00027326507 0.00040424742 -0.00087385404 -10.232742 0 586450 -10.232742 -10.232742 0.00017549019 0.00018797872 0.00017241728 0.00016607458 -10.232742 0 Loop time of 12.0537 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.232567946 -10.2327416808 -10.2327416808 Force two-norm initial, final = 0.0504335 7.99117e-07 Force max component initial, final = 0.0485011 4.92198e-07 Final line search alpha, max atom move = 1 4.92198e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 97.74 Neigh | 0.034299 | 0.034299 | 0.034299 | 0.0 | 0.28 Comm | 0.063027 | 0.063027 | 0.063027 | 0.0 | 0.52 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.01 Other | | 0.1745 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139198 ave 139198 max 139198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139198 Ave neighs/atom = 1199.98 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586450 -10.236505 -10.236505 -7.4304553 2.9931692 -3.0124816 -22.272054 -10.236505 0 586500 -10.23675 -10.23675 0.085246082 0.047865097 -0.36208342 0.56995657 -10.23675 0 586600 -10.236759 -10.236759 0.10765103 0.19609407 0.0084452774 0.11841374 -10.236759 0 586700 -10.236759 -10.236759 -0.04606222 -0.030973885 0.066631276 -0.17384405 -10.236759 0 586800 -10.23676 -10.23676 -0.029101088 -0.15565578 -0.0048036096 0.073156125 -10.23676 0 586900 -10.23676 -10.23676 0.012911948 0.016399547 0.0083987905 0.013937507 -10.23676 0 587000 -10.23676 -10.23676 -0.00024766582 -0.00029488486 0.0001441869 -0.00059229951 -10.23676 0 587100 -10.23676 -10.23676 1.1678705e-06 -6.4353714e-06 1.8858115e-06 8.0531714e-06 -10.23676 0 587157 -10.23676 -10.23676 -3.6020785e-08 -1.1245366e-07 1.5092449e-10 4.2403785e-09 -10.23676 0 Loop time of 14.4485 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2365046297 -10.2367599058 -10.2367599058 Force two-norm initial, final = 0.0606656 6.18762e-09 Force max component initial, final = 0.0583192 1.56148e-09 Final line search alpha, max atom move = 0.5 7.80742e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 97.51 Neigh | 0.068917 | 0.068917 | 0.068917 | 0.0 | 0.48 Comm | 0.078218 | 0.078218 | 0.078218 | 0.0 | 0.54 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Other | | 0.2111 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139332 ave 139332 max 139332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139332 Ave neighs/atom = 1201.14 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 : 587157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587157 -10.241065 -10.241065 -8.410205 3.4266131 -3.5493721 -25.107856 -10.241065 0 587200 -10.241382 -10.241382 0.1360591 -1.2989286 0.49896977 1.2081361 -10.241382 0 587300 -10.241396 -10.241396 -0.15672352 0.084962135 0.21685571 -0.7719884 -10.241396 0 587400 -10.241396 -10.241396 -0.013689938 -0.0093367591 -0.010320212 -0.021412843 -10.241396 0 587500 -10.241396 -10.241396 -0.039166081 -0.034569202 -0.039058971 -0.043870071 -10.241396 0 587600 -10.241396 -10.241396 -0.0005567245 0.00019907975 -0.0014152497 -0.00045400356 -10.241396 0 587700 -10.241396 -10.241396 -3.8219203e-05 0.00038962135 -0.0002557579 -0.00024852106 -10.241396 0 587800 -10.241396 -10.241396 4.1980156e-05 3.4297119e-05 6.7685563e-05 2.3957788e-05 -10.241396 0 587834 -10.241396 -10.241396 2.5682027e-05 4.9257125e-05 5.0283876e-06 2.2760568e-05 -10.241396 0 Loop time of 13.7211 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2410650674 -10.2413961784 -10.2413961784 Force two-norm initial, final = 0.0684629 1.44939e-07 Force max component initial, final = 0.0657241 1.28882e-07 Final line search alpha, max atom move = 1 1.28882e-07 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 97.66 Neigh | 0.047112 | 0.047112 | 0.047112 | 0.0 | 0.34 Comm | 0.072783 | 0.072783 | 0.072783 | 0.0 | 0.53 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.1996 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 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 : 587834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587834 -10.246017 -10.246017 -8.9336702 3.7486861 -4.0194357 -26.530261 -10.246017 0 587900 -10.24639 -10.24639 -0.3060361 -0.1897776 -0.33330813 -0.39502256 -10.24639 0 588000 -10.246393 -10.246393 -0.080811051 -0.032151173 -0.17708529 -0.03319669 -10.246393 0 588100 -10.246394 -10.246394 -0.056430611 -0.30089905 0.10255817 0.029049045 -10.246394 0 588200 -10.246394 -10.246394 -0.024699374 -0.065831443 -0.071321949 0.063055271 -10.246394 0 588300 -10.246394 -10.246394 -0.0017368096 0.000300131 -0.00029768683 -0.0052128729 -10.246394 0 588400 -10.246394 -10.246394 6.6058437e-05 0.00010822818 3.7736381e-05 5.2210748e-05 -10.246394 0 588500 -10.246394 -10.246394 -9.6489585e-05 -5.8605654e-05 -8.893634e-05 -0.00014192676 -10.246394 0 588550 -10.246394 -10.246394 -1.5325103e-08 1.6708247e-08 -1.8962803e-08 -4.3720752e-08 -10.246394 0 Loop time of 14.5872 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.246017496 -10.2463942153 -10.2463942153 Force two-norm initial, final = 0.0724888 1.25548e-09 Force max component initial, final = 0.069423 2.66423e-10 Final line search alpha, max atom move = 0.5 1.33211e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 97.65 Neigh | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.36 Comm | 0.076854 | 0.076854 | 0.076854 | 0.0 | 0.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.01 Other | | 0.213 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139402 ave 139402 max 139402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139402 Ave neighs/atom = 1201.74 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588550 -10.250944 -10.250944 -8.6915065 3.9595389 -4.3184846 -25.715574 -10.250944 0 588600 -10.251293 -10.251293 -0.10700574 -0.040433904 -0.016873347 -0.26370997 -10.251293 0 588700 -10.251303 -10.251303 0.040334748 0.052281362 0.017700121 0.051022761 -10.251303 0 588800 -10.251303 -10.251303 0.087284892 0.13172253 0.045709449 0.084422697 -10.251303 0 588900 -10.251303 -10.251303 0.086368071 0.10818955 0.13275626 0.018158403 -10.251303 0 589000 -10.251304 -10.251304 0.0066531924 0.027787952 0.011384385 -0.01921276 -10.251304 0 589100 -10.251304 -10.251304 0.013738661 0.020325501 0.010403529 0.010486953 -10.251304 0 589200 -10.251304 -10.251304 -0.0002764128 -0.0026217335 -0.00013125352 0.0019237486 -10.251304 0 589300 -10.251304 -10.251304 -6.1513031e-06 -0.00092836596 -0.00053803751 0.0014479496 -10.251304 0 589400 -10.251304 -10.251304 0.00074461665 0.0006841632 0.00019022133 0.0013594654 -10.251304 0 589500 -10.251304 -10.251304 0.0001322467 5.5151818e-05 0.00044709419 -0.00010550592 -10.251304 0 589522 -10.251304 -10.251304 -9.3680265e-06 -0.00010692026 -3.7944553e-05 0.00011676073 -10.251304 0 Loop time of 19.5617 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2509442457 -10.2513036257 -10.2513036257 Force two-norm initial, final = 0.0705583 4.37039e-07 Force max component initial, final = 0.0672665 3.05442e-07 Final line search alpha, max atom move = 1 3.05442e-07 Iterations, force evaluations = 972 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.123 | 19.123 | 19.123 | 0.0 | 97.76 Neigh | 0.049856 | 0.049856 | 0.049856 | 0.0 | 0.25 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 0.53 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.2843 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139224 ave 139224 max 139224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139224 Ave neighs/atom = 1200.21 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 : 589522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589522 -10.255176 -10.255176 -7.3188037 3.9955878 -4.3309453 -21.621053 -10.255176 0 589600 -10.255429 -10.255429 -0.5421707 -0.93303796 -0.72428511 0.030810975 -10.255429 0 589700 -10.255432 -10.255432 -0.1366758 -0.17318159 -0.28306442 0.046218613 -10.255432 0 589800 -10.255432 -10.255432 -0.02662576 -0.052520836 0.15664461 -0.18400106 -10.255432 0 589900 -10.255433 -10.255433 -0.0068260554 -0.044758661 -0.019828437 0.044108932 -10.255433 0 590000 -10.255433 -10.255433 0.0082420612 -0.002166648 0.011858602 0.01503423 -10.255433 0 590100 -10.255433 -10.255433 -0.00012375381 0.010421448 -0.0037401713 -0.0070525377 -10.255433 0 590200 -10.255433 -10.255433 -0.00069873412 -0.0063239248 -0.0064098222 0.010637545 -10.255433 0 590300 -10.255433 -10.255433 0.00013404703 0.00022994279 -0.00013258136 0.00030477967 -10.255433 0 590400 -10.255433 -10.255433 1.9318755e-05 -7.7649111e-05 6.2254441e-05 7.3350935e-05 -10.255433 0 590500 -10.255433 -10.255433 4.4056335e-05 3.7957645e-05 4.8095069e-05 4.6116289e-05 -10.255433 0 590532 -10.255433 -10.255433 -1.7624826e-05 -9.5071748e-06 -2.4805433e-05 -1.8561869e-05 -10.255433 0 Loop time of 20.2839 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2551763201 -10.2554329337 -10.2554329337 Force two-norm initial, final = 0.0599337 8.67391e-08 Force max component initial, final = 0.0565365 6.48517e-08 Final line search alpha, max atom move = 1 6.48517e-08 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 97.78 Neigh | 0.048955 | 0.048955 | 0.048955 | 0.0 | 0.24 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.52 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.01 Other | | 0.2941 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139242 ave 139242 max 139242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139242 Ave neighs/atom = 1200.36 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 : 590532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590532 -10.257818 -10.257818 -4.4447169 3.7930451 -3.8961923 -13.231003 -10.257818 0 590600 -10.257917 -10.257917 0.061822705 -0.00076037992 -0.017534286 0.20376278 -10.257917 0 590700 -10.257919 -10.257919 -0.018781633 0.00485875 -0.023198355 -0.038005295 -10.257919 0 590800 -10.257919 -10.257919 0.021603527 0.032700367 0.046023425 -0.013913212 -10.257919 0 590888 -10.257919 -10.257919 8.0964714e-05 8.8901251e-05 7.3949625e-05 8.0043266e-05 -10.257919 0 Loop time of 7.08717 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578184995 -10.2579188354 -10.2579188354 Force two-norm initial, final = 0.0382286 8.21276e-07 Force max component initial, final = 0.0345878 2.32329e-07 Final line search alpha, max atom move = 0.5 1.16164e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9243 | 6.9243 | 6.9243 | 0.0 | 97.70 Neigh | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.30 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.01 Other | | 0.1029 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139403 ave 139403 max 139403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139403 Ave neighs/atom = 1201.75 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 : 590888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590888 -10.258004 -10.258004 -0.097604389 3.3221575 -2.9432609 -0.67170973 -10.258004 0 590900 -10.258012 -10.258012 0.10990388 0.50249222 -0.76565808 0.59287749 -10.258012 0 591000 -10.258014 -10.258014 0.092014926 0.064644689 0.12542352 0.085976571 -10.258014 0 591100 -10.258014 -10.258014 0.028486568 0.017498874 0.033238221 0.03472261 -10.258014 0 591200 -10.258014 -10.258014 0.00038123028 -0.00059249959 0.00028402322 0.0014521672 -10.258014 0 591300 -10.258014 -10.258014 -0.00018006986 0.00024762547 -0.00026465498 -0.00052318006 -10.258014 0 591309 -10.258014 -10.258014 0.00026707464 -9.0843245e-05 0.00070795696 0.00018411022 -10.258014 0 Loop time of 8.52982 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2580043835 -10.25801374 -10.25801374 Force two-norm initial, final = 0.0119773 2.01358e-06 Force max component initial, final = 0.00868319 1.85053e-06 Final line search alpha, max atom move = 1 1.85053e-06 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3559 | 8.3559 | 8.3559 | 0.0 | 97.96 Neigh | 0.005235 | 0.005235 | 0.005235 | 0.0 | 0.06 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.52 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.01 Other | | 0.1238 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 591309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591309 -10.255382 -10.255382 4.9882576 2.4336007 -1.6086748 14.139847 -10.255382 0 591400 -10.255486 -10.255486 0.10724649 0.18512934 -0.057852697 0.19446281 -10.255486 0 591500 -10.255487 -10.255487 0.10816857 0.16411984 0.0047703249 0.15561554 -10.255487 0 591600 -10.255487 -10.255487 0.12066186 0.28981893 -0.01725659 0.089423235 -10.255487 0 591700 -10.255488 -10.255488 0.018384132 -0.11279238 0.065844814 0.10209996 -10.255488 0 591800 -10.255488 -10.255488 0.010665166 -0.029164026 0.082318907 -0.021159384 -10.255488 0 591900 -10.255488 -10.255488 0.016342481 0.045003504 0.024029625 -0.020005688 -10.255488 0 592000 -10.255488 -10.255488 0.002932753 0.0095378417 -0.012425917 0.011686335 -10.255488 0 592100 -10.255488 -10.255488 0.0041333108 0.0070791274 0.0031673801 0.0021534249 -10.255488 0 592200 -10.255488 -10.255488 -0.0024625842 -0.0030605233 -0.0040999718 -0.00022725759 -10.255488 0 592300 -10.255488 -10.255488 0.0001755143 0.00017847857 0.00036859696 -2.0532614e-05 -10.255488 0 592400 -10.255488 -10.255488 2.9482491e-06 1.727039e-05 -2.5211616e-05 1.6785973e-05 -10.255488 0 592500 -10.255488 -10.255488 1.3591833e-05 -1.6930289e-05 1.6344037e-05 4.1361751e-05 -10.255488 0 592509 -10.255488 -10.255488 -1.4687125e-06 -9.3630377e-07 -3.7566047e-06 2.8677085e-07 -10.255488 0 Loop time of 24.0523 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 = -10.2553820604 -10.2554879078 -10.2554879078 Force two-norm initial, final = 0.0387223 1.16832e-08 Force max component initial, final = 0.0369574 9.82066e-09 Final line search alpha, max atom move = 1 9.82066e-09 Iterations, force evaluations = 1200 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.552 | 23.552 | 23.552 | 0.0 | 97.92 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 0.10 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 0.51 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.01 Other | | 0.3508 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 592509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592509 -10.250432 -10.250432 9.5356137 1.2376295 -0.25343739 27.622649 -10.250432 0 592600 -10.250784 -10.250784 -0.39238603 -0.93930736 -0.32707865 0.089227937 -10.250784 0 592700 -10.25079 -10.25079 0.0030724574 -0.001087693 0.01618307 -0.0058780051 -10.25079 0 592800 -10.25079 -10.25079 0.0053426557 -0.0080879922 0.025004205 -0.00088824616 -10.25079 0 592900 -10.25079 -10.25079 -0.00049709083 -0.0020224289 -9.5461083e-05 0.00062661751 -10.25079 0 593000 -10.25079 -10.25079 -0.00057520859 -0.00021425308 -0.00036654472 -0.001144828 -10.25079 0 593064 -10.25079 -10.25079 1.7744036e-05 2.1029386e-05 1.9182106e-05 1.3020615e-05 -10.25079 0 Loop time of 11.2081 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 = -10.2504316222 -10.250790068 -10.250790068 Force two-norm initial, final = 0.0741019 8.25382e-08 Force max component initial, final = 0.0722098 5.49963e-08 Final line search alpha, max atom move = 1 5.49963e-08 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 97.63 Neigh | 0.042038 | 0.042038 | 0.042038 | 0.0 | 0.38 Comm | 0.059349 | 0.059349 | 0.059349 | 0.0 | 0.53 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.163 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139326 ave 139326 max 139326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139326 Ave neighs/atom = 1201.09 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 : 593064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593064 -10.244168 -10.244168 12.554177 -0.032818783 0.80024469 36.895105 -10.244168 0 593100 -10.244727 -10.244727 -4.5894453 -3.9327892 -4.3169783 -5.5185683 -10.244727 0 593200 -10.244772 -10.244772 -0.16428346 -0.12711211 -0.2786185 -0.087119775 -10.244772 0 593300 -10.244772 -10.244772 -0.064432901 -0.02024258 -0.086128445 -0.086927676 -10.244772 0 593400 -10.244772 -10.244772 -0.0029715014 -0.008745807 0.011230995 -0.011399692 -10.244772 0 593500 -10.244772 -10.244772 0.00024412673 -9.5940338e-05 -0.00053748921 0.0013658097 -10.244772 0 593600 -10.244772 -10.244772 -6.0241331e-07 -6.3310923e-07 -8.8161343e-07 -2.9251726e-07 -10.244772 0 593700 -10.244772 -10.244772 -1.3309066e-08 7.425765e-08 8.6310181e-08 -2.0049503e-07 -10.244772 0 593772 -10.244772 -10.244772 -6.1839256e-10 -6.643136e-10 -4.7146266e-10 -7.1940143e-10 -10.244772 0 Loop time of 14.3398 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2441681808 -10.244772328 -10.244772328 Force two-norm initial, final = 0.0988579 2.91824e-12 Force max component initial, final = 0.0964805 1.88108e-12 Final line search alpha, max atom move = 1 1.88108e-12 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 97.55 Neigh | 0.064374 | 0.064374 | 0.064374 | 0.0 | 0.45 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 0.53 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.209 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139186 ave 139186 max 139186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139186 Ave neighs/atom = 1199.88 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 : 593772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593772 -10.237558 -10.237558 13.782749 -1.1956164 1.4174497 41.126413 -10.237558 0 593800 -10.23821 -10.23821 2.7365947 -2.0736686 1.2242949 9.0591577 -10.23821 0 593900 -10.23828 -10.23828 -0.10065107 -0.091545242 -0.16786752 -0.04254045 -10.23828 0 594000 -10.238282 -10.238282 -0.12947321 -0.06950426 -0.086070708 -0.23284465 -10.238282 0 594100 -10.238282 -10.238282 0.0024307081 0.021557515 0.0018315735 -0.016096964 -10.238282 0 594200 -10.238282 -10.238282 0.004295556 0.0067655274 0.009111106 -0.0029899654 -10.238282 0 594300 -10.238282 -10.238282 -0.00012046593 -0.00024838536 -0.00049042982 0.00037741737 -10.238282 0 594400 -10.238282 -10.238282 2.1232651e-05 0.00013292395 -5.6748921e-05 -1.2477077e-05 -10.238282 0 594439 -10.238282 -10.238282 9.9753797e-06 1.2615781e-05 7.2876102e-06 1.0022748e-05 -10.238282 0 Loop time of 13.587 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2375578042 -10.2382823203 -10.2382823203 Force two-norm initial, final = 0.110254 5.36903e-08 Force max component initial, final = 0.107591 3.30245e-08 Final line search alpha, max atom move = 1 3.30245e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 97.41 Neigh | 0.080887 | 0.080887 | 0.080887 | 0.0 | 0.60 Comm | 0.073231 | 0.073231 | 0.073231 | 0.0 | 0.54 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.1964 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139062 ave 139062 max 139062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139062 Ave neighs/atom = 1198.81 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 : 594439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594439 -10.231228 -10.231228 13.627509 -2.0064249 1.6764284 41.212523 -10.231228 0 594500 -10.231924 -10.231924 0.348503 -0.5117875 1.9442887 -0.38699217 -10.231924 0 594600 -10.231941 -10.231941 0.16096795 0.070677819 0.27093675 0.14128928 -10.231941 0 594700 -10.231941 -10.231941 0.033134452 0.095473416 0.066651796 -0.062721857 -10.231941 0 594800 -10.231941 -10.231941 -0.011117508 -0.019315041 -0.0033242497 -0.010713233 -10.231941 0 594900 -10.231941 -10.231941 -0.011518427 0.0096622927 0.01321667 -0.057434245 -10.231941 0 595000 -10.231941 -10.231941 -0.0008569377 -0.00099893814 0.0011540156 -0.0027258905 -10.231941 0 595100 -10.231941 -10.231941 4.3757303e-05 0.00024719349 0.00013052812 -0.0002464497 -10.231941 0 595200 -10.231941 -10.231941 -2.9796968e-05 8.6933962e-06 1.0742774e-05 -0.00010882707 -10.231941 0 595300 -10.231941 -10.231941 -1.6889432e-05 -3.284031e-05 -3.7992186e-05 2.0164198e-05 -10.231941 0 595400 -10.231941 -10.231941 8.0907859e-06 7.5256636e-06 7.5450685e-06 9.2016256e-06 -10.231941 0 595500 -10.231941 -10.231941 1.1779036e-07 -2.5561937e-07 -2.9416058e-07 9.0315102e-07 -10.231941 0 595600 -10.231941 -10.231941 -5.3183185e-08 -7.475181e-08 -3.3232806e-08 -5.1564941e-08 -10.231941 0 595659 -10.231941 -10.231941 1.0678982e-07 4.468398e-08 1.7320653e-07 1.0247895e-07 -10.231941 0 Loop time of 24.5113 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.231228315 -10.2319413829 -10.2319413829 Force two-norm initial, final = 0.110574 5.41256e-10 Force max component initial, final = 0.107869 4.53542e-10 Final line search alpha, max atom move = 1 4.53542e-10 Iterations, force evaluations = 1220 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.983 | 23.983 | 23.983 | 0.0 | 97.84 Neigh | 0.041826 | 0.041826 | 0.041826 | 0.0 | 0.17 Comm | 0.1277 | 0.1277 | 0.1277 | 0.0 | 0.52 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 0.3565 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138957 ave 138957 max 138957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138957 Ave neighs/atom = 1197.91 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 : 595659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595659 -10.229516 -10.229516 4.7710176 1.1346226 -1.3153224 14.493753 -10.229516 0 595700 -10.229606 -10.229606 -0.34164783 -0.95304227 -0.28442667 0.21252546 -10.229606 0 595800 -10.229611 -10.229611 -0.018264624 0.012464547 -0.039044734 -0.028213684 -10.229611 0 595900 -10.229611 -10.229611 -0.0041460175 0.00034336862 -0.0030951254 -0.0096862957 -10.229611 0 596000 -10.229611 -10.229611 0.00025390103 0.00079614805 -0.00035165572 0.00031721076 -10.229611 0 596100 -10.229611 -10.229611 -6.391914e-05 -6.0909789e-05 -0.0001173947 -1.3452934e-05 -10.229611 0 596149 -10.229611 -10.229611 6.9582513e-05 4.7332726e-05 0.00010121589 6.0198919e-05 -10.229611 0 Loop time of 9.96801 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.229516344 -10.2296105897 -10.2296105897 Force two-norm initial, final = 0.0390725 3.36513e-07 Force max component initial, final = 0.0379543 2.65106e-07 Final line search alpha, max atom move = 1 2.65106e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7474 | 9.7474 | 9.7474 | 0.0 | 97.79 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.22 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.01 Other | | 0.1454 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 1197.84 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 : 596149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596149 -10.223115 -10.223115 12.752372 -2.2491732 1.2867364 39.219552 -10.223115 0 596200 -10.223725 -10.223725 0.035955328 -1.0530012 1.3673567 -0.20648948 -10.223725 0 596300 -10.22375 -10.22375 0.14165009 0.14270887 0.18168007 0.10056134 -10.22375 0 596400 -10.22375 -10.22375 0.022136814 0.015974235 -0.040135286 0.090571493 -10.22375 0 596500 -10.22375 -10.22375 -0.011567033 -0.0052674966 -0.031534644 0.0021010404 -10.22375 0 596600 -10.22375 -10.22375 -4.0940607e-05 5.7830802e-05 -0.00019059917 9.9465531e-06 -10.22375 0 596700 -10.22375 -10.22375 -1.1327459e-05 -7.6663472e-06 -1.465557e-05 -1.1660459e-05 -10.22375 0 596706 -10.22375 -10.22375 8.8011169e-06 1.7357548e-05 -6.6566262e-06 1.5702429e-05 -10.22375 0 Loop time of 11.4422 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2231145385 -10.2237504199 -10.2237504199 Force two-norm initial, final = 0.105234 8.11793e-08 Force max component initial, final = 0.102722 4.54879e-08 Final line search alpha, max atom move = 0.5 2.2744e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 97.65 Neigh | 0.040685 | 0.040685 | 0.040685 | 0.0 | 0.36 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 0.53 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.01 Other | | 0.166 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138945 ave 138945 max 138945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138945 Ave neighs/atom = 1197.8 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 : 596706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596706 -10.218162 -10.218162 11.113701 -2.4004279 1.1997202 34.54181 -10.218162 0 596800 -10.218653 -10.218653 0.03965938 0.76663638 0.15552492 -0.80318316 -10.218653 0 596900 -10.218656 -10.218656 -0.011019777 9.1142045e-05 0.035809452 -0.068959926 -10.218656 0 597000 -10.218656 -10.218656 -0.0040231348 0.0020157871 -0.005745894 -0.0083392975 -10.218656 0 597100 -10.218656 -10.218656 0.0045400399 0.0077667334 -0.0022773516 0.008130738 -10.218656 0 597200 -10.218656 -10.218656 -0.0012073717 0.0028744713 -0.0073678355 0.00087124915 -10.218656 0 597300 -10.218656 -10.218656 -5.6793473e-05 0.00035178139 -0.00093664488 0.00041448307 -10.218656 0 597400 -10.218656 -10.218656 4.6372125e-05 0.00016255773 -0.0004541015 0.00043066014 -10.218656 0 597412 -10.218656 -10.218656 -5.6424928e-07 -9.8364076e-07 -4.4216807e-07 -2.6693901e-07 -10.218656 0 Loop time of 14.4283 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2181615137 -10.2186558219 -10.2186558219 Force two-norm initial, final = 0.0927537 7.80334e-08 Force max component initial, final = 0.0905141 1.49679e-08 Final line search alpha, max atom move = 0.5 7.48395e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 97.82 Neigh | 0.028073 | 0.028073 | 0.028073 | 0.0 | 0.19 Comm | 0.07488 | 0.07488 | 0.07488 | 0.0 | 0.52 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.2105 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139058 ave 139058 max 139058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139058 Ave neighs/atom = 1198.78 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 : 597412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597412 -10.214022 -10.214022 9.3214036 -2.3535825 1.0416843 29.276109 -10.214022 0 597500 -10.214376 -10.214376 -1.2991854 -2.0220547 -0.56757143 -1.3079302 -10.214376 0 597600 -10.214379 -10.214379 0.085207006 0.043208859 0.011456561 0.2009556 -10.214379 0 597700 -10.214379 -10.214379 -0.049228563 -0.036650621 -0.033637203 -0.077397866 -10.214379 0 597800 -10.214379 -10.214379 0.023672767 0.052270872 0.0064914913 0.012255938 -10.214379 0 597900 -10.214379 -10.214379 0.002710464 -0.0048541589 0.0092849599 0.0037005909 -10.214379 0 598000 -10.214379 -10.214379 0.00015323399 0.00024071473 0.00046819707 -0.00024920981 -10.214379 0 598100 -10.214379 -10.214379 2.3028674e-05 -1.2697686e-07 8.9358766e-05 -2.0145766e-05 -10.214379 0 598124 -10.214379 -10.214379 -4.69967e-06 -4.5379439e-06 -5.017494e-06 -4.5435721e-06 -10.214379 0 Loop time of 14.2319 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2140220744 -10.2143791155 -10.2143791155 Force two-norm initial, final = 0.0786745 6.91645e-08 Force max component initial, final = 0.0767493 1.44964e-08 Final line search alpha, max atom move = 0.5 7.2482e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 97.81 Neigh | 0.029484 | 0.029484 | 0.029484 | 0.0 | 0.21 Comm | 0.074236 | 0.074236 | 0.074236 | 0.0 | 0.52 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2065 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139046 ave 139046 max 139046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139046 Ave neighs/atom = 1198.67 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 : 598124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598124 -10.210685 -10.210685 7.5328501 -2.0780619 0.86829938 23.808313 -10.210685 0 598200 -10.210921 -10.210921 -2.1449264 -3.775768 -2.5786543 -0.080356876 -10.210921 0 598300 -10.210923 -10.210923 0.015517416 0.037969127 -0.014782786 0.023365906 -10.210923 0 598400 -10.210923 -10.210923 -0.028212514 -0.0013155554 -0.046953121 -0.036368866 -10.210923 0 598500 -10.210923 -10.210923 0.0011125947 0.0011771767 0.0010906754 0.001069932 -10.210923 0 598600 -10.210923 -10.210923 3.870389e-05 3.2584706e-05 7.3514694e-06 7.6175494e-05 -10.210923 0 598700 -10.210923 -10.210923 1.1661699e-06 -8.3010445e-06 -5.4658566e-05 6.645812e-05 -10.210923 0 598776 -10.210923 -10.210923 -5.4774116e-07 -7.0634745e-07 -1.0119138e-06 7.5037811e-08 -10.210923 0 Loop time of 13.1144 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2106850118 -10.2109232846 -10.2109232846 Force two-norm initial, final = 0.0640159 3.80517e-09 Force max component initial, final = 0.0624387 2.65455e-09 Final line search alpha, max atom move = 1 2.65455e-09 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.83 | 12.83 | 12.83 | 0.0 | 97.83 Neigh | 0.023915 | 0.023915 | 0.023915 | 0.0 | 0.18 Comm | 0.068434 | 0.068434 | 0.068434 | 0.0 | 0.52 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.01 Other | | 0.1913 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 1198.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598776 -10.208127 -10.208127 5.7478273 -1.7160857 0.68796233 18.271605 -10.208127 0 598800 -10.208254 -10.208254 0.91211347 -1.3898903 1.6675652 2.4586655 -10.208254 0 598900 -10.20827 -10.20827 -0.0097746969 0.0022297683 -0.0047406046 -0.026813254 -10.20827 0 599000 -10.20827 -10.20827 -0.01155153 -0.022405448 -0.010875913 -0.0013732281 -10.20827 0 599100 -10.20827 -10.20827 0.03201841 0.029186603 0.033170108 0.03369852 -10.20827 0 599200 -10.20827 -10.20827 -0.002083463 -0.0022367654 0.00052694191 -0.0045405655 -10.20827 0 599300 -10.20827 -10.20827 -0.00024343565 -0.00025923852 -0.00037427039 -9.6798056e-05 -10.20827 0 599400 -10.20827 -10.20827 6.2855003e-06 5.4923547e-06 -3.1839533e-05 4.5203679e-05 -10.20827 0 599482 -10.20827 -10.20827 -1.7632247e-09 1.365665e-08 -6.51333e-09 -1.2432994e-08 -10.20827 0 Loop time of 14.1678 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2081269816 -10.2082698752 -10.2082698752 Force two-norm initial, final = 0.0491651 3.00151e-09 Force max component initial, final = 0.0479335 6.95359e-10 Final line search alpha, max atom move = 0.5 3.47679e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 97.79 Neigh | 0.030712 | 0.030712 | 0.030712 | 0.0 | 0.22 Comm | 0.074356 | 0.074356 | 0.074356 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.2065 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 1198.44 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599482 -10.206322 -10.206322 4.0353087 -1.2558101 0.46755286 12.894183 -10.206322 0 599500 -10.206384 -10.206384 0.7680409 0.12900431 1.0640429 1.1110755 -10.206384 0 599600 -10.206395 -10.206395 0.032510392 -0.16004942 0.14485208 0.11272851 -10.206395 0 599700 -10.206395 -10.206395 -0.0034456318 -0.0030015747 -0.0031371319 -0.0041981889 -10.206395 0 599800 -10.206395 -10.206395 -0.0010314055 0.0010327557 -0.005341789 0.0012148168 -10.206395 0 599847 -10.206395 -10.206395 -1.0400031e-06 1.0486837e-05 -1.5262715e-05 1.6558687e-06 -10.206395 0 Loop time of 7.31198 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2063222051 -10.2063947209 -10.2063947209 Force two-norm initial, final = 0.0347083 1.424e-07 Force max component initial, final = 0.0338348 4.00563e-08 Final line search alpha, max atom move = 0.5 2.00282e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1505 | 7.1505 | 7.1505 | 0.0 | 97.79 Neigh | 0.016748 | 0.016748 | 0.016748 | 0.0 | 0.23 Comm | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.52 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Other | | 0.106 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138996 ave 138996 max 138996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138996 Ave neighs/atom = 1198.24 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599847 -10.205249 -10.205249 2.3828494 -0.76424031 0.27814 7.6346484 -10.205249 0 599900 -10.205275 -10.205275 -0.021385811 -0.058396114 0.059599124 -0.065360445 -10.205275 0 600000 -10.205276 -10.205276 0.073191437 0.056478154 0.13803794 0.025058221 -10.205276 0 600100 -10.205276 -10.205276 -0.015639252 -0.048801186 0.00794478 -0.0060613492 -10.205276 0 600200 -10.205276 -10.205276 0.0010571472 -0.052703812 0.0098440474 0.046031206 -10.205276 0 600300 -10.205276 -10.205276 0.0059599788 0.00374898 -0.0092226946 0.023353651 -10.205276 0 600400 -10.205276 -10.205276 0.0020782918 -0.0011598325 0.0058279337 0.0015667742 -10.205276 0 600500 -10.205276 -10.205276 0.00059913646 6.7534426e-05 0.0033728 -0.0016429251 -10.205276 0 600600 -10.205276 -10.205276 0.00056456171 0.0010130745 0.00081333638 -0.0001327258 -10.205276 0 600700 -10.205276 -10.205276 -3.8332817e-05 -0.00016611686 -2.1869297e-06 5.3305338e-05 -10.205276 0 600800 -10.205276 -10.205276 1.3406684e-06 1.5805639e-06 1.8234053e-06 6.1803615e-07 -10.205276 0 600900 -10.205276 -10.205276 -4.0873004e-07 -4.3588605e-07 -1.5837944e-07 -6.3192462e-07 -10.205276 0 600914 -10.205276 -10.205276 1.2951131e-07 2.3262697e-07 1.7309709e-08 1.3859724e-07 -10.205276 0 Loop time of 21.4896 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2052493692 -10.205275831 -10.205275831 Force two-norm initial, final = 0.0205669 8.19719e-10 Force max component initial, final = 0.0200371 6.106e-10 Final line search alpha, max atom move = 0.5 3.053e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.049 | 21.049 | 21.049 | 0.0 | 97.95 Neigh | 0.014743 | 0.014743 | 0.014743 | 0.0 | 0.07 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.51 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.01 Other | | 0.3132 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 600914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600914 -10.204895 -10.204895 0.79450991 -0.24969414 0.083683207 2.5495407 -10.204895 0 601000 -10.204899 -10.204899 0.0068243247 0.01334664 0.0058808673 0.0012454666 -10.204899 0 601100 -10.204899 -10.204899 0.0034808791 0.0091138705 0.0013966844 -6.7917664e-05 -10.204899 0 601200 -10.204899 -10.204899 6.3128694e-05 -0.0003430784 0.0008710502 -0.00033858572 -10.204899 0 601300 -10.204899 -10.204899 0.00056845462 0.0022399454 -0.00092829186 0.00039371032 -10.204899 0 601400 -10.204899 -10.204899 0.00031129881 0.00044114579 -0.00025214277 0.00074489341 -10.204899 0 601500 -10.204899 -10.204899 2.8454463e-05 9.7655156e-06 5.410739e-06 7.0187135e-05 -10.204899 0 601512 -10.204899 -10.204899 2.0575468e-05 3.7923266e-05 -7.9872799e-06 3.1790417e-05 -10.204899 0 Loop time of 12.0199 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2048950591 -10.2048988363 -10.2048988363 Force two-norm initial, final = 0.00690195 1.58742e-07 Force max component initial, final = 0.00669199 9.95442e-08 Final line search alpha, max atom move = 1 9.95442e-08 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.778 | 11.778 | 11.778 | 0.0 | 97.98 Neigh | 0.0038221 | 0.0038221 | 0.0038221 | 0.0 | 0.03 Comm | 0.062066 | 0.062066 | 0.062066 | 0.0 | 0.52 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.1753 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138912 ave 138912 max 138912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138912 Ave neighs/atom = 1197.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601512 -10.205255 -10.205255 -0.7406249 0.26232704 -0.098319868 -2.3858819 -10.205255 0 601600 -10.205258 -10.205258 -0.11994275 -0.16790147 -0.15580152 -0.036125261 -10.205258 0 601700 -10.205258 -10.205258 0.00034755133 -0.00043802865 0.00045832428 0.0010223584 -10.205258 0 601800 -10.205258 -10.205258 0.0014417873 0.0006654775 0.0016646827 0.0019952017 -10.205258 0 601900 -10.205258 -10.205258 -1.7495936e-05 -2.1163361e-05 -1.2073821e-05 -1.9250626e-05 -10.205258 0 601905 -10.205258 -10.205258 1.1555587e-06 -2.8092999e-06 -3.4507018e-06 9.7266778e-06 -10.205258 0 Loop time of 7.9746 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2052549563 -10.2052584214 -10.2052584214 Force two-norm initial, final = 0.00647135 6.38148e-08 Force max component initial, final = 0.00626265 2.55313e-08 Final line search alpha, max atom move = 0.5 1.27657e-08 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.812 | 7.812 | 7.812 | 0.0 | 97.96 Neigh | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 0.06 Comm | 0.040785 | 0.040785 | 0.040785 | 0.0 | 0.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.01 Other | | 0.1162 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138815 ave 138815 max 138815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138815 Ave neighs/atom = 1196.68 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601905 -10.206335 -10.206335 -2.2586053 0.72199479 -0.2765777 -7.221233 -10.206335 0 602000 -10.206359 -10.206359 -0.017569164 -0.2038973 0.0051512341 0.14603857 -10.206359 0 602100 -10.20636 -10.20636 -0.025825804 -0.034376935 -0.012234005 -0.030866472 -10.20636 0 602200 -10.20636 -10.20636 0.0054869709 0.016262968 0.042710095 -0.04251215 -10.20636 0 602300 -10.20636 -10.20636 -0.00079551229 0.0045106301 0.0009650397 -0.0078622067 -10.20636 0 602400 -10.20636 -10.20636 -0.0011101665 0.00045822624 -0.00035324533 -0.0034354804 -10.20636 0 602500 -10.20636 -10.20636 -0.00047456656 -0.00033403488 -0.00042387469 -0.0006657901 -10.20636 0 602600 -10.20636 -10.20636 -0.00025637796 -0.00028283761 -0.00038568331 -0.00010061297 -10.20636 0 602611 -10.20636 -10.20636 1.6218714e-07 3.5615722e-06 -4.0035042e-06 9.2849343e-07 -10.20636 0 Loop time of 14.248 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2063348367 -10.2063597789 -10.2063597789 Force two-norm initial, final = 0.0194518 2.99704e-07 Force max component initial, final = 0.0189542 5.50378e-08 Final line search alpha, max atom move = 0.5 2.75189e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 97.91 Neigh | 0.014595 | 0.014595 | 0.014595 | 0.0 | 0.10 Comm | 0.073592 | 0.073592 | 0.073592 | 0.0 | 0.52 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.2087 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 1197 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602611 -10.208149 -10.208149 -3.7459494 1.1714263 -0.46787091 -11.941403 -10.208149 0 602700 -10.208216 -10.208216 -0.25369555 -0.24499258 -0.1353494 -0.38074467 -10.208216 0 602800 -10.208217 -10.208217 0.11145345 -0.044613615 0.20192086 0.17705312 -10.208217 0 602900 -10.208217 -10.208217 -0.16289783 -0.20555173 -0.10591532 -0.17722643 -10.208217 0 603000 -10.208217 -10.208217 0.0038194741 0.012505318 0.0074315876 -0.0084784831 -10.208217 0 603100 -10.208217 -10.208217 0.0090686069 -0.0051441554 0.01324927 0.019100706 -10.208217 0 603200 -10.208217 -10.208217 -0.0069495669 -0.012217104 -0.010919306 0.0022877092 -10.208217 0 603300 -10.208217 -10.208217 -0.0025148153 -0.0015910398 -0.00056050056 -0.0053929056 -10.208217 0 603400 -10.208217 -10.208217 0.00021354095 0.00048138222 -0.00016610643 0.00032534707 -10.208217 0 603500 -10.208217 -10.208217 1.8937959e-06 3.1083073e-06 -1.7180168e-05 1.9753249e-05 -10.208217 0 603600 -10.208217 -10.208217 4.0043796e-08 -3.1918243e-07 9.8690888e-08 3.4062293e-07 -10.208217 0 603668 -10.208217 -10.208217 3.7219692e-10 -2.1246925e-09 2.1312574e-09 1.1100259e-09 -10.208217 0 Loop time of 21.2929 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2081492442 -10.2082171597 -10.2082171597 Force two-norm initial, final = 0.0321469 4.14079e-10 Force max component initial, final = 0.0313403 8.40552e-11 Final line search alpha, max atom move = 0.5 4.20276e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.856 | 20.856 | 20.856 | 0.0 | 97.95 Neigh | 0.013667 | 0.013667 | 0.013667 | 0.0 | 0.06 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 0.52 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.3111 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603668 -10.21072 -10.21072 -5.1914267 1.5555825 -0.61698189 -16.512881 -10.21072 0 603700 -10.210843 -10.210843 0.84291873 -0.23193837 1.8078421 0.95285245 -10.210843 0 603800 -10.210852 -10.210852 0.060214749 -0.062037264 0.035243162 0.20743835 -10.210852 0 603900 -10.210852 -10.210852 -0.011858175 0.0085812787 -0.0023715511 -0.041784253 -10.210852 0 604000 -10.210852 -10.210852 -0.027990897 -0.0012861265 -0.0013735967 -0.081312968 -10.210852 0 604100 -10.210852 -10.210852 0.0024782005 0.0022243796 0.0015588774 0.0036513443 -10.210852 0 604200 -10.210852 -10.210852 -6.6234345e-05 6.9057529e-05 -0.0005832947 0.00031553413 -10.210852 0 604300 -10.210852 -10.210852 -4.9732209e-05 3.9398354e-05 -7.6769708e-05 -0.00011182527 -10.210852 0 604328 -10.210852 -10.210852 1.1156546e-05 3.750311e-05 3.1394807e-06 -7.1729534e-06 -10.210852 0 Loop time of 13.3725 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 = -10.2107196596 -10.2108517541 -10.2108517541 Force two-norm initial, final = 0.0444323 1.00752e-07 Force max component initial, final = 0.0433306 9.83834e-08 Final line search alpha, max atom move = 1 9.83834e-08 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 97.79 Neigh | 0.030176 | 0.030176 | 0.030176 | 0.0 | 0.23 Comm | 0.069916 | 0.069916 | 0.069916 | 0.0 | 0.52 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.1947 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 604328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604328 -10.214071 -10.214071 -6.6616994 1.8001452 -0.77359432 -21.011649 -10.214071 0 604400 -10.214285 -10.214285 -0.0081214816 0.066488541 0.018144481 -0.10899747 -10.214285 0 604500 -10.214288 -10.214288 0.10430668 0.13050824 0.04228382 0.14012798 -10.214288 0 604600 -10.214288 -10.214288 0.012653443 0.014013434 -0.025528694 0.04947559 -10.214288 0 604700 -10.214288 -10.214288 -0.020407393 -0.0035518638 -0.068607781 0.010937464 -10.214288 0 604800 -10.214288 -10.214288 0.0038005369 0.0020195262 0.0096518335 -0.000269749 -10.214288 0 604900 -10.214288 -10.214288 -0.0011245496 -0.00081213171 -0.0022200663 -0.00034145088 -10.214288 0 605000 -10.214288 -10.214288 0.00032824814 0.00024727632 0.00053218694 0.00020528118 -10.214288 0 605034 -10.214288 -10.214288 -5.2749872e-07 -2.1222894e-06 8.3471959e-07 -2.9492637e-07 -10.214288 0 Loop time of 14.1892 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2140711206 -10.2142883858 -10.2142883858 Force two-norm initial, final = 0.0564877 2.41617e-07 Force max component initial, final = 0.055122 5.27376e-08 Final line search alpha, max atom move = 0.5 2.63688e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 97.70 Neigh | 0.043134 | 0.043134 | 0.043134 | 0.0 | 0.30 Comm | 0.07464 | 0.07464 | 0.07464 | 0.0 | 0.53 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.2079 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139061 ave 139061 max 139061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139061 Ave neighs/atom = 1198.8 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 : 605034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605034 -10.218225 -10.218225 -8.0480147 1.958925 -0.90267054 -25.200298 -10.218225 0 605100 -10.218541 -10.218541 0.032306478 -0.42009414 0.6643277 -0.14731413 -10.218541 0 605200 -10.218545 -10.218545 0.13984239 0.1034701 0.14602722 0.17002984 -10.218545 0 605300 -10.218545 -10.218545 0.061972753 0.033828609 0.071964279 0.080125369 -10.218545 0 605400 -10.218545 -10.218545 0.0017577883 0.0034911092 -0.0022055982 0.0039878537 -10.218545 0 605500 -10.218545 -10.218545 -0.00035617318 -0.00053650256 -0.00021083483 -0.00032118216 -10.218545 0 605600 -10.218545 -10.218545 1.9159115e-06 4.9899865e-06 4.0431768e-06 -3.2854289e-06 -10.218545 0 605700 -10.218545 -10.218545 1.4659676e-07 -2.9393034e-07 -2.6147143e-07 9.9519204e-07 -10.218545 0 605740 -10.218545 -10.218545 -1.027248e-09 -2.0222491e-09 -1.0410478e-09 -1.8447055e-11 -10.218545 0 Loop time of 14.4643 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2182248983 -10.218545367 -10.218545367 Force two-norm initial, final = 0.0677103 8.70011e-11 Force max component initial, final = 0.0660898 2.11849e-11 Final line search alpha, max atom move = 0.5 1.05924e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 97.67 Neigh | 0.048562 | 0.048562 | 0.048562 | 0.0 | 0.34 Comm | 0.076708 | 0.076708 | 0.076708 | 0.0 | 0.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.2107 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139093 ave 139093 max 139093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139093 Ave neighs/atom = 1199.08 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605740 -10.223182 -10.223182 -9.4154785 1.9395873 -1.0273087 -29.158714 -10.223182 0 605800 -10.223613 -10.223613 -0.055054976 0.063104186 -0.52961693 0.30134782 -10.223613 0 605900 -10.223619 -10.223619 -0.17309156 -0.051946387 -0.39844958 -0.068878711 -10.223619 0 606000 -10.22362 -10.22362 -0.13634306 -0.15616559 -0.25895232 0.0060887352 -10.22362 0 606100 -10.22362 -10.22362 -0.25310653 -0.19757842 -0.30708081 -0.25466037 -10.22362 0 606200 -10.22362 -10.22362 -0.00051348417 -0.0078886303 0.0064382838 -9.0106043e-05 -10.22362 0 606300 -10.22362 -10.22362 0.0011075749 -0.0014338748 0.003014729 0.0017418706 -10.22362 0 606400 -10.22362 -10.22362 0.0019386841 0.00081446867 0.0028145572 0.0021870264 -10.22362 0 606446 -10.22362 -10.22362 -1.0184191e-06 -1.224642e-06 2.0629174e-06 -3.8935326e-06 -10.22362 0 Loop time of 14.3394 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2231824431 -10.2236202061 -10.2236202061 Force two-norm initial, final = 0.0782796 3.72857e-07 Force max component initial, final = 0.0764422 1.11256e-07 Final line search alpha, max atom move = 0.5 5.5628e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.99 | 13.99 | 13.99 | 0.0 | 97.57 Neigh | 0.062199 | 0.062199 | 0.062199 | 0.0 | 0.43 Comm | 0.076675 | 0.076675 | 0.076675 | 0.0 | 0.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.2088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139101 ave 139101 max 139101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139101 Ave neighs/atom = 1199.15 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 : 606446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606446 -10.228906 -10.228906 -10.591776 1.7868152 -1.054597 -32.507545 -10.228906 0 606500 -10.229442 -10.229442 0.3124623 -0.44577597 1.5175336 -0.13437075 -10.229442 0 606600 -10.229461 -10.229461 0.060535825 0.5766263 -0.43868876 0.043669928 -10.229461 0 606700 -10.229462 -10.229462 0.068252107 -0.03832257 0.18882034 0.054258551 -10.229462 0 606800 -10.229462 -10.229462 -0.15991159 -0.15343606 -0.12834195 -0.19795676 -10.229462 0 606900 -10.229462 -10.229462 -0.0065818278 -0.00015144618 0.031741416 -0.051335453 -10.229462 0 607000 -10.229462 -10.229462 -0.010911071 -0.01554868 -0.012364097 -0.0048204364 -10.229462 0 607100 -10.229462 -10.229462 0.014906035 0.026260223 0.016873778 0.0015841042 -10.229462 0 607200 -10.229462 -10.229462 0.0034563502 -0.0040121312 0.0066069305 0.0077742512 -10.229462 0 607300 -10.229462 -10.229462 -6.84184e-05 -0.00037941732 0.00016051963 1.364249e-05 -10.229462 0 607400 -10.229462 -10.229462 -8.218035e-05 -0.00013552787 -6.432044e-05 -4.6692742e-05 -10.229462 0 607500 -10.229462 -10.229462 2.4328664e-06 -1.021339e-06 -7.8234305e-06 1.6143369e-05 -10.229462 0 607503 -10.229462 -10.229462 -7.0098915e-07 -8.6140471e-07 -6.4331379e-07 -5.9824896e-07 -10.229462 0 Loop time of 21.3053 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2289058256 -10.2294624756 -10.2294624756 Force two-norm initial, final = 0.0872058 6.72318e-08 Force max component initial, final = 0.0851844 1.15788e-08 Final line search alpha, max atom move = 0.5 5.78941e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.823 | 20.823 | 20.823 | 0.0 | 97.74 Neigh | 0.059757 | 0.059757 | 0.059757 | 0.0 | 0.28 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.53 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 0.3084 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 1197.22 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 : 607503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607503 -10.235273 -10.235273 -11.516493 1.3759168 -1.0119755 -34.913422 -10.235273 0 607600 -10.23592 -10.23592 0.031593718 0.027213009 0.083286329 -0.015718184 -10.23592 0 607700 -10.235928 -10.235928 -0.039539473 0.0069269205 -0.021565413 -0.10397993 -10.235928 0 607800 -10.235928 -10.235928 -0.039768082 -0.083995826 0.06590713 -0.10121555 -10.235928 0 607900 -10.235928 -10.235928 0.014330467 0.013369695 0.031770416 -0.0021487102 -10.235928 0 608000 -10.235928 -10.235928 0.011499291 0.0057576155 0.010059151 0.018681108 -10.235928 0 608100 -10.235928 -10.235928 0.0041208779 0.0086460254 0.0076226629 -0.0039060547 -10.235928 0 608200 -10.235928 -10.235928 -0.014478596 -0.012866499 -0.012523882 -0.018045407 -10.235928 0 608300 -10.235928 -10.235928 0.0012222666 0.0018907201 0.0046703963 -0.0028943165 -10.235928 0 608400 -10.235928 -10.235928 0.00060679254 0.00087617359 -0.0011796465 0.0021238505 -10.235928 0 608500 -10.235928 -10.235928 6.6977503e-06 -2.1681109e-06 9.3273608e-06 1.2934001e-05 -10.235928 0 608545 -10.235928 -10.235928 5.7783356e-06 1.1943531e-05 7.1345405e-06 -1.7430645e-06 -10.235928 0 Loop time of 21.1424 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 = -10.2352729663 -10.2359281053 -10.2359281053 Force two-norm initial, final = 0.0935859 3.89231e-08 Force max component initial, final = 0.0914447 3.1263e-08 Final line search alpha, max atom move = 1 3.1263e-08 Iterations, force evaluations = 1042 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.649 | 20.649 | 20.649 | 0.0 | 97.67 Neigh | 0.073789 | 0.073789 | 0.073789 | 0.0 | 0.35 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.53 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.3063 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139016 ave 139016 max 139016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139016 Ave neighs/atom = 1198.41 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 : 608545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608545 -10.242018 -10.242018 -11.909038 0.69255352 -0.77858013 -35.641087 -10.242018 0 608600 -10.24267 -10.24267 -1.6215798 -0.51304015 -1.8104983 -2.541201 -10.24267 0 608700 -10.242708 -10.242708 -0.21386785 -0.50448923 -0.67248912 0.53537481 -10.242708 0 608800 -10.242712 -10.242712 0.1430135 0.06876526 -0.037134772 0.39741002 -10.242712 0 608900 -10.242714 -10.242714 0.12442309 0.16763646 0.087911092 0.11772172 -10.242714 0 609000 -10.242715 -10.242715 0.012018105 0.0020294981 0.024084582 0.0099402356 -10.242715 0 609100 -10.242715 -10.242715 -0.074053576 -0.027430658 -0.11051422 -0.084215851 -10.242715 0 609200 -10.242715 -10.242715 -0.00014033264 -0.00022788871 -2.4585231e-05 -0.00016852398 -10.242715 0 609239 -10.242715 -10.242715 -0.00094885487 -0.0014992595 -0.00016277853 -0.0011845266 -10.242715 0 Loop time of 13.9895 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2420181022 -10.2427149849 -10.2427149849 Force two-norm initial, final = 0.0954773 5.04431e-06 Force max component initial, final = 0.0933029 3.92234e-06 Final line search alpha, max atom move = 1 3.92234e-06 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 97.24 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.75 Comm | 0.077168 | 0.077168 | 0.077168 | 0.0 | 0.55 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.2028 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139146 ave 139146 max 139146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139146 Ave neighs/atom = 1199.53 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 : 609239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609239 -10.248652 -10.248652 -11.497973 -0.33029386 -0.29373647 -33.869888 -10.248652 0 609300 -10.249273 -10.249273 -0.081642665 0.14167361 -0.027734859 -0.35886675 -10.249273 0 609400 -10.249289 -10.249289 0.08804887 0.32154438 0.1105519 -0.16794966 -10.249289 0 609500 -10.249289 -10.249289 -0.0033902644 -0.0057287578 -0.0027149166 -0.0017271188 -10.249289 0 609600 -10.249289 -10.249289 6.2323919e-06 -7.5540946e-05 4.6065715e-06 8.963155e-05 -10.249289 0 609700 -10.249289 -10.249289 -0.00021504209 -0.00039909155 -0.00018955665 -5.647806e-05 -10.249289 0 609800 -10.249289 -10.249289 -2.0686619e-05 7.0562379e-07 -2.1912011e-05 -4.0853471e-05 -10.249289 0 609900 -10.249289 -10.249289 3.5368903e-07 1.4613028e-06 2.3310147e-07 -6.333372e-07 -10.249289 0 610000 -10.249289 -10.249289 1.2087751e-08 1.7143004e-07 -1.218379e-07 -1.3328881e-08 -10.249289 0 610080 -10.249289 -10.249289 5.254446e-10 2.3224367e-09 1.1753317e-09 -1.9214346e-09 -10.249289 0 Loop time of 17.026 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2486520747 -10.249288987 -10.249288987 Force two-norm initial, final = 0.0907138 1.00993e-11 Force max component initial, final = 0.0886208 6.07305e-12 Final line search alpha, max atom move = 1 6.07305e-12 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.605 | 16.605 | 16.605 | 0.0 | 97.53 Neigh | 0.080393 | 0.080393 | 0.080393 | 0.0 | 0.47 Comm | 0.091338 | 0.091338 | 0.091338 | 0.0 | 0.54 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.2475 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139223 ave 139223 max 139223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139223 Ave neighs/atom = 1200.2 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 : 610080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610080 -10.254408 -10.254408 -9.8231838 -1.5704113 0.56665096 -28.465791 -10.254408 0 610100 -10.254802 -10.254802 3.6736932 6.3100473 3.8404987 0.87053355 -10.254802 0 610200 -10.254856 -10.254856 0.040080446 0.52960881 0.069466572 -0.47883404 -10.254856 0 610300 -10.254858 -10.254858 0.13813021 0.023580291 -0.050353356 0.44116368 -10.254858 0 610400 -10.254859 -10.254859 0.13105433 0.19014824 -0.0012271672 0.20424192 -10.254859 0 610500 -10.25486 -10.25486 0.00082927085 0.00063094514 0.0040730728 -0.0022162054 -10.25486 0 610600 -10.25486 -10.25486 0.00049576313 0.0011160062 0.0003854534 -1.4170246e-05 -10.25486 0 610700 -10.25486 -10.25486 -0.00031342162 -0.00043585831 0.00026201299 -0.00076641954 -10.25486 0 610800 -10.25486 -10.25486 1.0673264e-07 -5.2294908e-06 7.9390433e-07 4.7557843e-06 -10.25486 0 610801 -10.25486 -10.25486 1.0673264e-07 -5.2294908e-06 7.9390433e-07 4.7557843e-06 -10.25486 0 Loop time of 14.5025 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2544077595 -10.2548602657 -10.2548602657 Force two-norm initial, final = 0.0763798 4.35698e-08 Force max component initial, final = 0.0744456 1.367e-08 Final line search alpha, max atom move = 0.5 6.835e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 97.61 Neigh | 0.057384 | 0.057384 | 0.057384 | 0.0 | 0.40 Comm | 0.076966 | 0.076966 | 0.076966 | 0.0 | 0.53 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.01 Other | | 0.2104 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139324 ave 139324 max 139324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139324 Ave neighs/atom = 1201.07 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 : 610801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610801 -10.258329 -10.258329 -6.6496728 -2.9153574 1.8298072 -18.863468 -10.258329 0 610900 -10.258525 -10.258525 0.48262655 0.10494876 0.94813587 0.39479501 -10.258525 0 611000 -10.258527 -10.258527 0.25506216 0.2805011 0.30097468 0.1837107 -10.258527 0 611100 -10.258528 -10.258528 0.047380286 0.10193356 0.12738315 -0.087175854 -10.258528 0 611200 -10.258529 -10.258529 0.0088168353 -0.0071757666 0.020011726 0.013614547 -10.258529 0 611300 -10.258529 -10.258529 0.00076175206 -0.00074807793 0.0004109051 0.002622429 -10.258529 0 611400 -10.258529 -10.258529 0.010607108 0.010496425 0.012008918 0.0093159818 -10.258529 0 611500 -10.258529 -10.258529 0.001461214 0.0025597497 0.0011850231 0.00063886908 -10.258529 0 611600 -10.258529 -10.258529 0.00071784103 0.00038316781 0.00061887122 0.001151484 -10.258529 0 611639 -10.258529 -10.258529 0.00057675037 0.0007094837 0.00084507992 0.0001756875 -10.258529 0 Loop time of 16.8119 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583286089 -10.258528704 -10.258528704 Force two-norm initial, final = 0.0513606 2.93208e-06 Force max component initial, final = 0.0493139 2.20863e-06 Final line search alpha, max atom move = 1 2.20863e-06 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.414 | 16.414 | 16.414 | 0.0 | 97.63 Neigh | 0.061764 | 0.061764 | 0.061764 | 0.0 | 0.37 Comm | 0.089411 | 0.089411 | 0.089411 | 0.0 | 0.53 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.01 Other | | 0.245 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 611639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611639 -10.259625 -10.259625 -2.1760181 -4.1197541 3.3397956 -5.7480959 -10.259625 0 611700 -10.259651 -10.259651 -0.093084173 -0.035216632 -0.18631835 -0.057717534 -10.259651 0 611800 -10.259651 -10.259651 -0.011821955 -0.017880782 0.0026359264 -0.02022101 -10.259651 0 611900 -10.259651 -10.259651 0.0009871296 0.00013073981 0.0024699672 0.00036068184 -10.259651 0 611915 -10.259651 -10.259651 -5.7955103e-05 0.0003384336 -0.000426447 -8.5851904e-05 -10.259651 0 Loop time of 5.5395 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2596245843 -10.2596512277 -10.2596512277 Force two-norm initial, final = 0.020851 3.39583e-06 Force max component initial, final = 0.0150233 1.11439e-06 Final line search alpha, max atom move = 1 1.11439e-06 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4182 | 5.4182 | 5.4182 | 0.0 | 97.81 Neigh | 0.010715 | 0.010715 | 0.010715 | 0.0 | 0.19 Comm | 0.029068 | 0.029068 | 0.029068 | 0.0 | 0.52 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.08107 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139456 ave 139456 max 139456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139456 Ave neighs/atom = 1202.21 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611915 -10.25817 -10.25817 2.6557158 -4.9563459 4.7354511 8.1880423 -10.25817 0 612000 -10.258211 -10.258211 -0.065030709 0.006160385 0.062047666 -0.26330018 -10.258211 0 612100 -10.258212 -10.258212 -0.00035619762 -0.057938733 0.14176156 -0.084891418 -10.258212 0 612200 -10.258212 -10.258212 -0.068381269 -0.078427167 -0.093617412 -0.033099227 -10.258212 0 612300 -10.258212 -10.258212 -0.0051341029 -0.0011994125 -0.012342104 -0.0018607922 -10.258212 0 612400 -10.258212 -10.258212 -0.004887526 -0.0014478657 -0.012147731 -0.0010669815 -10.258212 0 612500 -10.258212 -10.258212 -0.0080278913 -0.0032143554 -0.016435715 -0.0044336034 -10.258212 0 612600 -10.258212 -10.258212 -0.00027899771 -0.00028033537 -0.00031520373 -0.00024145402 -10.258212 0 612700 -10.258212 -10.258212 -0.00059812467 -0.0010455579 -0.0012650142 0.00051619811 -10.258212 0 612800 -10.258212 -10.258212 -5.0598428e-05 -0.00013563086 -0.000201704 0.00018553958 -10.258212 0 612900 -10.258212 -10.258212 2.8247058e-05 -9.285866e-06 -5.7101351e-05 0.00015112839 -10.258212 0 612982 -10.258212 -10.258212 7.7229558e-06 2.1001795e-06 -3.3811618e-06 2.444985e-05 -10.258212 0 Loop time of 21.6833 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2581702023 -10.2582124417 -10.2582124417 Force two-norm initial, final = 0.0284125 1.39284e-07 Force max component initial, final = 0.0213987 6.38952e-08 Final line search alpha, max atom move = 0.5 3.19476e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 97.96 Neigh | 0.014243 | 0.014243 | 0.014243 | 0.0 | 0.07 Comm | 0.11174 | 0.11174 | 0.11174 | 0.0 | 0.52 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 0.3152 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139444 ave 139444 max 139444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139444 Ave neighs/atom = 1202.1 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612982 -10.254632 -10.254632 6.6573067 -5.3030303 5.642523 19.632427 -10.254632 0 613000 -10.254799 -10.254799 0.45914192 0.57732775 0.54343502 0.25666299 -10.254799 0 613100 -10.254817 -10.254817 0.24609089 0.28849882 0.13924497 0.31052887 -10.254817 0 613200 -10.254818 -10.254818 0.15706103 0.073071004 0.15946629 0.23864581 -10.254818 0 613300 -10.254819 -10.254819 0.16400656 0.13408623 0.14129976 0.21663368 -10.254819 0 613400 -10.254821 -10.254821 0.01931137 0.028303482 0.041449161 -0.011818534 -10.254821 0 613500 -10.254821 -10.254821 -0.010385454 -0.010027294 -0.0035810582 -0.017548011 -10.254821 0 613600 -10.254821 -10.254821 -0.00078804253 -0.006942185 -0.0043495529 0.0089276103 -10.254821 0 613700 -10.254821 -10.254821 0.0014850698 0.0018048018 0.0018512432 0.00079916436 -10.254821 0 613716 -10.254821 -10.254821 0.00011900258 -0.00013665456 -0.0001412198 0.00063488211 -10.254821 0 Loop time of 14.9086 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2546322887 -10.2548213641 -10.2548213641 Force two-norm initial, final = 0.0563756 2.11855e-06 Force max component initial, final = 0.0513122 1.65925e-06 Final line search alpha, max atom move = 1 1.65925e-06 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.576 | 14.576 | 14.576 | 0.0 | 97.77 Neigh | 0.036018 | 0.036018 | 0.036018 | 0.0 | 0.24 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.52 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.2174 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139282 ave 139282 max 139282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139282 Ave neighs/atom = 1200.71 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 : 613716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613716 -10.25002 -10.25002 9.0106426 -5.3058992 5.8883812 26.449446 -10.25002 0 613800 -10.25033 -10.25033 0.82558061 0.78697707 0.44801494 1.2417498 -10.25033 0 613900 -10.250341 -10.250341 -0.26552065 0.21888505 -0.80139707 -0.21404993 -10.250341 0 614000 -10.250344 -10.250344 -0.076720177 0.28460535 -0.10804259 -0.40672328 -10.250344 0 614100 -10.250345 -10.250345 -0.1723922 0.032243949 -0.28544041 -0.26398014 -10.250345 0 614200 -10.250345 -10.250345 0.033625803 0.017117055 0.049880542 0.033879812 -10.250345 0 614300 -10.250345 -10.250345 -0.0024891076 -0.012350449 -0.0058367751 0.010719901 -10.250345 0 614400 -10.250345 -10.250345 4.1315258e-05 0.00023201838 -3.8227177e-05 -6.9845429e-05 -10.250345 0 614425 -10.250345 -10.250345 2.6093967e-07 -3.3077767e-05 3.2141988e-05 1.7185978e-06 -10.250345 0 Loop time of 14.2727 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.250019526 -10.250344874 -10.250344874 Force two-norm initial, final = 0.0738278 2.29515e-07 Force max component initial, final = 0.069145 8.65142e-08 Final line search alpha, max atom move = 0.5 4.32571e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 97.80 Neigh | 0.032307 | 0.032307 | 0.032307 | 0.0 | 0.23 Comm | 0.07415 | 0.07415 | 0.07415 | 0.0 | 0.52 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.2061 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139414 ave 139414 max 139414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139414 Ave neighs/atom = 1201.84 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 : 614425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614425 -10.245178 -10.245178 9.8345286 -4.9563193 5.6066348 28.85327 -10.245178 0 614500 -10.24555 -10.24555 -0.22253981 -0.18999711 -0.18110938 -0.29651295 -10.24555 0 614600 -10.245554 -10.245554 -0.1147619 -0.12545445 -0.042690907 -0.17614034 -10.245554 0 614700 -10.245554 -10.245554 0.0026952973 0.024130792 0.015722566 -0.031767466 -10.245554 0 614800 -10.245554 -10.245554 -0.00025743102 -0.0005904408 -0.00022880831 4.6956065e-05 -10.245554 0 614900 -10.245554 -10.245554 0.00032745303 0.00023150806 0.00036881229 0.00038203872 -10.245554 0 615000 -10.245554 -10.245554 -3.8326869e-06 0.00012078462 -1.398183e-05 -0.00011830085 -10.245554 0 615100 -10.245554 -10.245554 -9.4581203e-07 -1.1975702e-06 -1.3014381e-06 -3.3842785e-07 -10.245554 0 615131 -10.245554 -10.245554 9.6575622e-10 1.7645995e-09 3.7536898e-10 7.573002e-10 -10.245554 0 Loop time of 14.2082 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2451779525 -10.2455539124 -10.2455539124 Force two-norm initial, final = 0.0797214 5.35581e-10 Force max component initial, final = 0.0754523 1.27075e-10 Final line search alpha, max atom move = 0.5 6.35376e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.89 | 13.89 | 13.89 | 0.0 | 97.76 Neigh | 0.037378 | 0.037378 | 0.037378 | 0.0 | 0.26 Comm | 0.074425 | 0.074425 | 0.074425 | 0.0 | 0.52 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.01 Other | | 0.2048 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139378 Ave neighs/atom = 1201.53 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 : 615131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615131 -10.240641 -10.240641 9.4302779 -4.467331 4.9404516 27.817713 -10.240641 0 615200 -10.240979 -10.240979 -0.19843353 -0.20843459 -0.18882381 -0.19804217 -10.240979 0 615300 -10.240986 -10.240986 0.034208404 0.036629846 0.050146768 0.015848599 -10.240986 0 615400 -10.240986 -10.240986 0.0055968804 0.031228044 -0.0035388513 -0.010898552 -10.240986 0 615500 -10.240986 -10.240986 -0.00076654852 -0.029426964 0.0008327347 0.026294583 -10.240986 0 615600 -10.240986 -10.240986 0.00046605976 0.00090629904 0.00038842084 0.0001034594 -10.240986 0 615700 -10.240986 -10.240986 -0.0027692401 -0.002413928 -0.0022877527 -0.0036060395 -10.240986 0 615800 -10.240986 -10.240986 1.3766201e-05 -6.1032928e-05 2.0313322e-05 8.2018208e-05 -10.240986 0 615900 -10.240986 -10.240986 7.4077592e-06 1.9322625e-05 1.0927505e-05 -8.0268527e-06 -10.240986 0 616000 -10.240986 -10.240986 2.0439995e-05 2.9233826e-05 1.5369404e-05 1.6716756e-05 -10.240986 0 616100 -10.240986 -10.240986 2.5408849e-06 3.2787453e-06 -1.6457041e-06 5.9896137e-06 -10.240986 0 616200 -10.240986 -10.240986 2.3718875e-09 4.321514e-09 1.3219236e-08 -1.0425088e-08 -10.240986 0 616300 -10.240986 -10.240986 2.9729705e-09 -6.6598747e-10 -3.3669751e-09 1.2951874e-08 -10.240986 0 616394 -10.240986 -10.240986 7.1538767e-11 9.3560025e-11 7.4418784e-11 4.6637493e-11 -10.240986 0 Loop time of 25.5314 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2406407157 -10.2409864132 -10.2409864132 Force two-norm initial, final = 0.0765157 3.98208e-13 Force max component initial, final = 0.0727692 2.44855e-13 Final line search alpha, max atom move = 1 2.44855e-13 Iterations, force evaluations = 1263 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.987 | 24.987 | 24.987 | 0.0 | 97.87 Neigh | 0.038523 | 0.038523 | 0.038523 | 0.0 | 0.15 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.52 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 0.01 Other | | 0.3712 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139254 ave 139254 max 139254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139254 Ave neighs/atom = 1200.47 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 : 616394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616394 -10.23669 -10.23669 8.3531751 -3.764818 4.1240105 24.700333 -10.23669 0 616400 -10.236871 -10.236871 -5.1025663 -8.8816281 -3.719 -2.7070706 -10.236871 0 616500 -10.236956 -10.236956 -0.57467368 -0.48854809 -0.27297053 -0.96250243 -10.236956 0 616600 -10.236959 -10.236959 -0.23620464 -0.19403797 -0.24026232 -0.27431363 -10.236959 0 616700 -10.23696 -10.23696 -0.25044872 -0.26037593 -0.39146276 -0.099507458 -10.23696 0 616800 -10.236962 -10.236962 0.047131952 0.012222474 0.047949473 0.081223907 -10.236962 0 616900 -10.236962 -10.236962 -0.0035401327 0.0078833651 -0.017393964 -0.0011097994 -10.236962 0 617000 -10.236962 -10.236962 0.00081644087 -0.00063257315 0.0061203646 -0.0030384689 -10.236962 0 617100 -10.236962 -10.236962 0.00047605922 0.00049576125 0.00049669339 0.00043572303 -10.236962 0 617200 -10.236962 -10.236962 -0.00021851678 -0.00015113752 -8.778603e-05 -0.00041662678 -10.236962 0 617300 -10.236962 -10.236962 -7.2409039e-05 7.2542589e-05 -5.6180158e-06 -0.00028415169 -10.236962 0 617400 -10.236962 -10.236962 3.1945612e-06 3.509348e-05 6.0638129e-05 -8.6147925e-05 -10.236962 0 617500 -10.236962 -10.236962 4.8730745e-07 -7.9061537e-08 7.7756208e-09 1.5332083e-06 -10.236962 0 617583 -10.236962 -10.236962 1.1721893e-08 -8.6571235e-10 5.610896e-08 -2.007757e-08 -10.236962 0 Loop time of 23.904 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2366899718 -10.2369618667 -10.2369618667 Force two-norm initial, final = 0.0677462 1.59019e-10 Force max component initial, final = 0.0646361 1.46865e-10 Final line search alpha, max atom move = 1 1.46865e-10 Iterations, force evaluations = 1189 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.414 | 23.414 | 23.414 | 0.0 | 97.95 Neigh | 0.017682 | 0.017682 | 0.017682 | 0.0 | 0.07 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.51 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 0.3475 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139209 ave 139209 max 139209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139209 Ave neighs/atom = 1200.08 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 : 617583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617583 -10.233465 -10.233465 6.852779 -3.0659992 3.25227 20.372066 -10.233465 0 617600 -10.233624 -10.233624 0.012796556 0.41121587 0.11084961 -0.48367581 -10.233624 0 617700 -10.233651 -10.233651 -0.073914323 0.036580942 -0.07925783 -0.17906608 -10.233651 0 617800 -10.233651 -10.233651 -0.03790498 -0.061374849 -0.063713099 0.011373007 -10.233651 0 617900 -10.233651 -10.233651 -0.011603641 -0.016403911 -0.019003933 0.00059691998 -10.233651 0 618000 -10.233651 -10.233651 0.0062299869 0.0023736643 0.0042637426 0.012052554 -10.233651 0 618100 -10.233651 -10.233651 0.00057638506 0.00018033533 -0.00020872678 0.0017575466 -10.233651 0 618200 -10.233651 -10.233651 3.1426107e-05 -9.7949363e-05 2.7785541e-07 0.00019194983 -10.233651 0 618289 -10.233651 -10.233651 -1.2373179e-07 -4.605123e-07 1.1453622e-07 -2.5219289e-08 -10.233651 0 Loop time of 14.2939 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.233465249 -10.2336513815 -10.2336513815 Force two-norm initial, final = 0.0558008 6.27077e-08 Force max component initial, final = 0.0533263 1.57345e-08 Final line search alpha, max atom move = 0.5 7.86725e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 97.75 Neigh | 0.03816 | 0.03816 | 0.03816 | 0.0 | 0.27 Comm | 0.074773 | 0.074773 | 0.074773 | 0.0 | 0.52 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.2077 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 1199.72 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 : 618289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618289 -10.231027 -10.231027 5.1909768 -2.3072425 2.387508 15.492665 -10.231027 0 618300 -10.231114 -10.231114 0.16313007 3.4072524 -0.027848715 -2.8900135 -10.231114 0 618400 -10.231134 -10.231134 0.39859738 0.23169007 0.33275528 0.63134679 -10.231134 0 618500 -10.231135 -10.231135 0.098902094 0.085632041 0.073936762 0.13713748 -10.231135 0 618600 -10.231135 -10.231135 -0.073964874 -0.20363796 -0.024256586 0.0059999233 -10.231135 0 618700 -10.231136 -10.231136 0.025607034 -0.03412343 0.029615208 0.081329325 -10.231136 0 618800 -10.231136 -10.231136 0.0025128056 -0.0096051011 0.022768168 -0.0056246505 -10.231136 0 618900 -10.231136 -10.231136 -0.0062059814 0.001137602 -0.010871386 -0.0088841606 -10.231136 0 619000 -10.231136 -10.231136 -0.006296397 -0.0084027722 -0.0092266853 -0.0012597334 -10.231136 0 619100 -10.231136 -10.231136 -4.9343622e-05 -0.00026036618 -0.00017096048 0.00028329579 -10.231136 0 619200 -10.231136 -10.231136 5.0968277e-06 6.5543351e-06 9.0572147e-06 -3.2106683e-07 -10.231136 0 619300 -10.231136 -10.231136 -7.560572e-07 -9.2687545e-07 -8.8283702e-07 -4.5845914e-07 -10.231136 0 619351 -10.231136 -10.231136 4.5981349e-10 -4.6617832e-09 -1.4260165e-08 2.0301389e-08 -10.231136 0 Loop time of 21.5864 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2310270773 -10.2311358304 -10.2311358304 Force two-norm initial, final = 0.0423929 2.63388e-10 Force max component initial, final = 0.0405644 5.31544e-11 Final line search alpha, max atom move = 0.5 2.65772e-11 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 97.81 Neigh | 0.041212 | 0.041212 | 0.041212 | 0.0 | 0.19 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.52 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.01 Other | | 0.3177 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139136 ave 139136 max 139136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139136 Ave neighs/atom = 1199.45 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 : 619351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619351 -10.229399 -10.229399 3.4552484 -1.5358497 1.563253 10.338342 -10.229399 0 619400 -10.229448 -10.229448 1.6652304 1.7809177 2.2168432 0.99793023 -10.229448 0 619500 -10.229449 -10.229449 -0.032526897 -0.051163135 0.0097034204 -0.056120978 -10.229449 0 619600 -10.229449 -10.229449 0.032615856 0.067105037 0.036970421 -0.0062278905 -10.229449 0 619700 -10.229449 -10.229449 0.023388373 -0.00018666399 0.027741414 0.042610369 -10.229449 0 619800 -10.229449 -10.229449 0.00028706513 0.00069382795 0.00023135226 -6.3984807e-05 -10.229449 0 619900 -10.229449 -10.229449 -8.1711447e-05 0.00010708268 -0.00019118948 -0.00016102754 -10.229449 0 620000 -10.229449 -10.229449 -1.290843e-05 -9.8712013e-06 -3.1818545e-05 2.9644558e-06 -10.229449 0 620037 -10.229449 -10.229449 1.7337037e-05 0.00011437174 -4.3932857e-05 -1.8427771e-05 -10.229449 0 Loop time of 13.7238 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2293993486 -10.2294489473 -10.2294489473 Force two-norm initial, final = 0.0282835 3.28453e-07 Force max component initial, final = 0.0270743 2.99566e-07 Final line search alpha, max atom move = 1 2.99566e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 97.89 Neigh | 0.016914 | 0.016914 | 0.016914 | 0.0 | 0.12 Comm | 0.070969 | 0.070969 | 0.070969 | 0.0 | 0.52 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.1998 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139114 ave 139114 max 139114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139114 Ave neighs/atom = 1199.26 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620037 -10.228589 -10.228589 1.7420884 -0.75356268 0.78397306 5.1958548 -10.228589 0 620100 -10.228602 -10.228602 0.25478954 0.44755519 -0.073944667 0.3907581 -10.228602 0 620200 -10.228602 -10.228602 0.042620107 -0.02248648 0.11653504 0.033811764 -10.228602 0 620300 -10.228602 -10.228602 -0.001844557 -0.010372811 0.014089422 -0.0092502818 -10.228602 0 620400 -10.228602 -10.228602 -0.00010695757 0.011830208 -0.0023487906 -0.0098022906 -10.228602 0 620500 -10.228602 -10.228602 0.003392626 0.0028818045 0.0065996982 0.00069637527 -10.228602 0 620600 -10.228602 -10.228602 0.00047477736 -1.3038848e-05 -0.0011128336 0.0025502045 -10.228602 0 620700 -10.228602 -10.228602 3.8576293e-05 0.00044681352 0.00020526854 -0.00053635319 -10.228602 0 620800 -10.228602 -10.228602 0.00055567247 0.00039911037 0.00081234524 0.0004555618 -10.228602 0 620900 -10.228602 -10.228602 -2.5664883e-08 1.3177116e-06 4.947144e-07 -1.8894206e-06 -10.228602 0 621000 -10.228602 -10.228602 -2.3776465e-08 -1.3507087e-08 -2.3894876e-08 -3.3927434e-08 -10.228602 0 621082 -10.228602 -10.228602 5.6902103e-12 -1.4418922e-11 1.6107465e-11 1.5382088e-11 -10.228602 0 Loop time of 21.0983 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2285887008 -10.2286019733 -10.2286019733 Force two-norm initial, final = 0.0142203 1.99156e-13 Force max component initial, final = 0.0136089 4.76012e-14 Final line search alpha, max atom move = 1 4.76012e-14 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.673 | 20.673 | 20.673 | 0.0 | 97.98 Neigh | 0.0075252 | 0.0075252 | 0.0075252 | 0.0 | 0.04 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.51 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.3075 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139128 ave 139128 max 139128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139128 Ave neighs/atom = 1199.38 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621082 -10.228596 -10.228596 0.017573622 0.0015255166 0.0090393948 0.042155954 -10.228596 0 621100 -10.228597 -10.228597 0.0013201578 0.0047548975 -0.021847547 0.021053123 -10.228597 0 621200 -10.228597 -10.228597 0.020018355 0.05651471 0.0082710417 -0.0047306871 -10.228597 0 621300 -10.228597 -10.228597 0.0082611994 0.01838852 0.0032154708 0.0031796068 -10.228597 0 621400 -10.228597 -10.228597 0.023565003 0.024510508 0.015458182 0.030726318 -10.228597 0 621500 -10.228597 -10.228597 0.013144671 0.016422011 0.012371464 0.010640539 -10.228597 0 621600 -10.228597 -10.228597 0.017811413 0.026271196 0.026435745 0.00072729707 -10.228597 0 621700 -10.228597 -10.228597 0.0025889734 0.0046247742 0.0065641656 -0.0034220195 -10.228597 0 621788 -10.228597 -10.228597 -6.8036898e-07 2.297452e-06 -8.2239236e-07 -3.5161666e-06 -10.228597 0 Loop time of 14.0801 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2285961309 -10.2285970855 -10.2285970855 Force two-norm initial, final = 0.000800805 9.75181e-07 Force max component initial, final = 0.000288681 2.1028e-07 Final line search alpha, max atom move = 0.5 1.0514e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.801 | 13.801 | 13.801 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072625 | 0.072625 | 0.072625 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.2056 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139127 ave 139127 max 139127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139127 Ave neighs/atom = 1199.37 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621788 -10.229422 -10.229422 -1.6244983 0.77218475 -0.72520669 -4.920473 -10.229422 0 621800 -10.229432 -10.229432 -0.11019802 0.21017514 -0.24785009 -0.29291912 -10.229432 0 621900 -10.229434 -10.229434 -0.17596439 -0.045636667 -0.1283914 -0.3538651 -10.229434 0 622000 -10.229435 -10.229435 -0.047100584 0.009737999 -0.074256127 -0.076783623 -10.229435 0 622100 -10.229435 -10.229435 -0.037559721 0.0097457947 -0.046099571 -0.076325385 -10.229435 0 622200 -10.229435 -10.229435 -0.027919524 -0.0559104 -0.043207567 0.015359394 -10.229435 0 622300 -10.229435 -10.229435 -0.0024622971 -0.0017063802 -0.0029610447 -0.0027194663 -10.229435 0 622400 -10.229435 -10.229435 0.0019066222 0.0025481001 0.00093947284 0.0022322936 -10.229435 0 622494 -10.229435 -10.229435 -6.2791332e-07 -1.0901928e-06 -6.7267686e-07 -1.2087033e-07 -10.229435 0 Loop time of 14.2932 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2294220254 -10.2294346392 -10.2294346392 Force two-norm initial, final = 0.0134883 1.75148e-07 Force max component initial, final = 0.0128885 4.94281e-08 Final line search alpha, max atom move = 0.5 2.47141e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.006 | 14.006 | 14.006 | 0.0 | 97.99 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.03 Comm | 0.07297 | 0.07297 | 0.07297 | 0.0 | 0.51 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.2092 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 1198.98 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622494 -10.231065 -10.231065 -3.2294798 1.4724243 -1.4373865 -9.7234771 -10.231065 0 622500 -10.231097 -10.231097 -1.5212591 -1.9491987 -1.1601473 -1.4544312 -10.231097 0 622600 -10.231112 -10.231112 -0.46519695 -0.470152 -0.39409758 -0.53134128 -10.231112 0 622700 -10.231112 -10.231112 0.0053745321 -0.041316836 0.072488243 -0.015047811 -10.231112 0 622800 -10.231112 -10.231112 0.021925626 0.007939845 0.033369176 0.024467856 -10.231112 0 622900 -10.231112 -10.231112 -0.016987211 -0.056663953 0.02635425 -0.020651929 -10.231112 0 623000 -10.231112 -10.231112 -0.00019287907 -0.00089311281 7.0582608e-05 0.00024389299 -10.231112 0 623100 -10.231112 -10.231112 -3.4317859e-06 -1.2901877e-05 -7.2343176e-07 3.329951e-06 -10.231112 0 623200 -10.231112 -10.231112 2.5319124e-08 9.2103428e-08 3.4885889e-08 -5.1031944e-08 -10.231112 0 623300 -10.231112 -10.231112 7.2238313e-09 1.6883958e-08 1.0692856e-08 -5.9053199e-09 -10.231112 0 623400 -10.231112 -10.231112 -3.8537244e-10 -3.0989299e-10 2.925919e-10 -1.1388162e-09 -10.231112 0 623423 -10.231112 -10.231112 7.9102038e-10 1.7219274e-09 6.4585364e-10 5.2800838e-12 -10.231112 0 Loop time of 18.8723 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2310651777 -10.2311122884 -10.2311122884 Force two-norm initial, final = 0.0265998 4.93017e-12 Force max component initial, final = 0.0254676 4.50935e-12 Final line search alpha, max atom move = 1 4.50935e-12 Iterations, force evaluations = 929 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.485 | 18.485 | 18.485 | 0.0 | 97.95 Neigh | 0.013113 | 0.013113 | 0.013113 | 0.0 | 0.07 Comm | 0.096783 | 0.096783 | 0.096783 | 0.0 | 0.51 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.2752 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623423 -10.233517 -10.233517 -4.7838579 2.1099369 -2.173644 -14.287866 -10.233517 0 623500 -10.233617 -10.233617 0.030433847 -0.38214693 -0.12863329 0.60208176 -10.233617 0 623600 -10.233619 -10.233619 -0.14774136 -0.20385374 -0.13669208 -0.10267826 -10.233619 0 623700 -10.233619 -10.233619 -0.013437519 -0.0032042991 0.026712287 -0.063820544 -10.233619 0 623800 -10.233619 -10.233619 -0.023406773 -0.030469085 -0.022798915 -0.01695232 -10.233619 0 623900 -10.233619 -10.233619 -0.003217759 -0.0050423848 -0.009877057 0.0052661647 -10.233619 0 624000 -10.233619 -10.233619 0.00040573325 0.00020011157 -0.0012112822 0.0022283704 -10.233619 0 624049 -10.233619 -10.233619 -0.00027078037 -0.00054862231 -0.00036868494 0.00010496613 -10.233619 0 Loop time of 12.8815 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2335170388 -10.2336192194 -10.2336192194 Force two-norm initial, final = 0.0390765 2.28611e-06 Force max component initial, final = 0.0374176 1.43642e-06 Final line search alpha, max atom move = 1 1.43642e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 97.74 Neigh | 0.034958 | 0.034958 | 0.034958 | 0.0 | 0.27 Comm | 0.067297 | 0.067297 | 0.067297 | 0.0 | 0.52 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Other | | 0.1872 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139254 ave 139254 max 139254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139254 Ave neighs/atom = 1200.47 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 : 624049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624049 -10.236749 -10.236749 -6.1765572 2.7564819 -2.8681787 -18.417975 -10.236749 0 624100 -10.236918 -10.236918 0.05301359 0.028021613 0.061602507 0.069416649 -10.236918 0 624200 -10.236921 -10.236921 -0.042651255 -0.020665122 -0.068545569 -0.038743076 -10.236921 0 624300 -10.236921 -10.236921 0.013710384 0.032660733 -0.0042990712 0.01276949 -10.236921 0 624400 -10.236921 -10.236921 0.0032019049 -0.003535509 0.010354174 0.0027870494 -10.236921 0 624500 -10.236921 -10.236921 -0.0058143356 -0.0094541189 9.9691162e-05 -0.0080885791 -10.236921 0 624550 -10.236921 -10.236921 -0.00045076725 -0.0013609052 3.8778366e-07 8.215655e-06 -10.236921 0 Loop time of 10.1972 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2367487864 -10.2369214906 -10.2369214906 Force two-norm initial, final = 0.0504085 3.56699e-06 Force max component initial, final = 0.048224 3.56217e-06 Final line search alpha, max atom move = 1 3.56217e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9606 | 9.9606 | 9.9606 | 0.0 | 97.68 Neigh | 0.034232 | 0.034232 | 0.034232 | 0.0 | 0.34 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.53 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.01 Other | | 0.1474 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139323 ave 139323 max 139323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139323 Ave neighs/atom = 1201.06 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 : 624550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624550 -10.24069 -10.24069 -7.3998083 3.3043724 -3.582768 -21.921029 -10.24069 0 624600 -10.240933 -10.240933 -0.13377935 -0.16485307 -0.33576757 0.099282588 -10.240933 0 624700 -10.240939 -10.240939 -0.017831651 -0.17021593 0.020105057 0.096615921 -10.240939 0 624800 -10.240939 -10.240939 -0.030510442 -0.067036636 -0.011926554 -0.012568136 -10.240939 0 624900 -10.240939 -10.240939 -0.0015261972 -0.0039668929 0.00015568433 -0.00076738304 -10.240939 0 625000 -10.240939 -10.240939 -0.00016739662 -2.1969149e-05 -0.000335727 -0.0001444937 -10.240939 0 625100 -10.240939 -10.240939 1.2311843e-05 3.5847399e-05 -5.7077236e-06 6.7958541e-06 -10.240939 0 625200 -10.240939 -10.240939 -7.4614816e-06 5.5204485e-06 -2.1830624e-05 -6.0742692e-06 -10.240939 0 625261 -10.240939 -10.240939 -4.3614918e-09 9.4201144e-07 -1.6290995e-06 6.7400359e-07 -10.240939 0 Loop time of 14.2392 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2406900536 -10.2409394091 -10.2409394091 Force two-norm initial, final = 0.0600715 5.57433e-09 Force max component initial, final = 0.0573813 4.26327e-09 Final line search alpha, max atom move = 0.5 2.13164e-09 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 97.69 Neigh | 0.044389 | 0.044389 | 0.044389 | 0.0 | 0.31 Comm | 0.075436 | 0.075436 | 0.075436 | 0.0 | 0.53 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.2073 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 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 : 625261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625261 -10.245189 -10.245189 -8.2415039 3.8375346 -4.1939519 -24.368094 -10.245189 0 625300 -10.245487 -10.245487 0.24082878 0.3438695 0.33522393 0.043392919 -10.245487 0 625400 -10.245503 -10.245503 -0.05846745 -0.17048156 -0.024224431 0.019303639 -10.245503 0 625500 -10.245504 -10.245504 0.025924406 0.040848298 -0.024909791 0.061834712 -10.245504 0 625600 -10.245504 -10.245504 0.0045494566 0.0084425381 0.0047228254 0.00048300632 -10.245504 0 625700 -10.245504 -10.245504 -0.00047799056 -0.0032291743 0.0018224258 -2.7223121e-05 -10.245504 0 625764 -10.245504 -10.245504 -0.00010097663 0.00015284272 -0.0010144333 0.00055866066 -10.245504 0 Loop time of 10.1152 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2451890707 -10.2455036059 -10.2455036059 Force two-norm initial, final = 0.0669322 3.10813e-06 Force max component initial, final = 0.0637673 2.65387e-06 Final line search alpha, max atom move = 1 2.65387e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8527 | 9.8527 | 9.8527 | 0.0 | 97.40 Neigh | 0.05921 | 0.05921 | 0.05921 | 0.0 | 0.59 Comm | 0.054823 | 0.054823 | 0.054823 | 0.0 | 0.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.01 Other | | 0.1477 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 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 : 625764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625764 -10.249955 -10.249955 -8.5533957 4.2458148 -4.7560592 -25.149943 -10.249955 0 625800 -10.250275 -10.250275 -0.24703723 0.43821257 -1.328373 0.14904873 -10.250275 0 625900 -10.250296 -10.250296 -0.06239227 -0.14379236 0.18782983 -0.23121428 -10.250296 0 626000 -10.250296 -10.250296 0.015797979 -0.0058553569 0.045019475 0.0082298188 -10.250296 0 626100 -10.250296 -10.250296 0.00084787468 0.0030055157 0.012763715 -0.013225606 -10.250296 0 626200 -10.250296 -10.250296 -0.0016612465 -0.0004825786 -4.6280622e-05 -0.0044548803 -10.250296 0 626300 -10.250296 -10.250296 2.6271995e-05 -0.00039433028 0.00027936341 0.00019378285 -10.250296 0 626400 -10.250296 -10.250296 2.1173027e-05 3.7752614e-05 -1.0601158e-06 2.6826583e-05 -10.250296 0 626478 -10.250296 -10.250296 -1.3711618e-08 1.5479773e-08 -2.7386211e-08 -2.9228417e-08 -10.250296 0 Loop time of 14.3114 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.249954712 -10.2502959768 -10.2502959768 Force two-norm initial, final = 0.0693926 1.72488e-09 Force max component initial, final = 0.0657911 4.4989e-10 Final line search alpha, max atom move = 0.5 2.24945e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 97.62 Neigh | 0.053554 | 0.053554 | 0.053554 | 0.0 | 0.37 Comm | 0.076288 | 0.076288 | 0.076288 | 0.0 | 0.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.01 Other | | 0.2093 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139462 ave 139462 max 139462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139462 Ave neighs/atom = 1202.26 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 : 626478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626478 -10.254485 -10.254485 -7.9419284 4.6126941 -5.0780391 -23.36044 -10.254485 0 626500 -10.254748 -10.254748 0.017626603 0.44349613 -0.42889466 0.038278349 -10.254748 0 626600 -10.254783 -10.254783 0.22112716 0.24656432 0.11626356 0.30055361 -10.254783 0 626700 -10.254783 -10.254783 0.074669899 0.027526415 0.04541378 0.1510695 -10.254783 0 626800 -10.254783 -10.254783 -0.016101667 -0.095451078 -0.078613905 0.12575998 -10.254783 0 626900 -10.254783 -10.254783 -0.0056192902 0.019465649 -0.014047906 -0.022275613 -10.254783 0 627000 -10.254783 -10.254783 -0.00057273719 -0.0033485923 -0.00014425191 0.0017746326 -10.254783 0 627100 -10.254783 -10.254783 -3.8166163e-05 -0.00024367397 -4.1938068e-05 0.00017111355 -10.254783 0 627157 -10.254783 -10.254783 -5.0545764e-06 6.8224408e-06 -1.7767162e-05 -4.2190085e-06 -10.254783 0 Loop time of 13.6296 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2544848478 -10.2547833975 -10.2547833975 Force two-norm initial, final = 0.0650948 6.63339e-08 Force max component initial, final = 0.0610889 4.64525e-08 Final line search alpha, max atom move = 1 4.64525e-08 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.316 | 13.316 | 13.316 | 0.0 | 97.70 Neigh | 0.043052 | 0.043052 | 0.043052 | 0.0 | 0.32 Comm | 0.07191 | 0.07191 | 0.07191 | 0.0 | 0.53 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.01 Other | | 0.1977 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139308 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 1200.93 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 : 627157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627157 -10.258019 -10.258019 -6.0568555 4.7897343 -5.0778905 -17.88241 -10.258019 0 627200 -10.258191 -10.258191 0.068107308 0.1196643 0.012785122 0.071872499 -10.258191 0 627300 -10.258197 -10.258197 -0.10385101 -0.13483789 -0.025039876 -0.15167527 -10.258197 0 627400 -10.258197 -10.258197 -0.00049872871 -0.0002881859 -0.0012420113 3.4011044e-05 -10.258197 0 627500 -10.258197 -10.258197 -0.00080198458 -0.000653371 0.00012629421 -0.001878877 -10.258197 0 627510 -10.258197 -10.258197 1.3834058e-05 -0.00046603945 6.4830273e-05 0.00044271135 -10.258197 0 Loop time of 7.04434 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2580194414 -10.2581974901 -10.2581974901 Force two-norm initial, final = 0.0512776 1.69388e-06 Force max component initial, final = 0.0467491 1.21785e-06 Final line search alpha, max atom move = 1 1.21785e-06 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8733 | 6.8733 | 6.8733 | 0.0 | 97.57 Neigh | 0.030412 | 0.030412 | 0.030412 | 0.0 | 0.43 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 0.53 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.01 Other | | 0.1024 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139370 ave 139370 max 139370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139370 Ave neighs/atom = 1201.47 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627510 -10.259627 -10.259627 -2.6288923 4.6764099 -4.5544034 -8.0086833 -10.259627 0 627600 -10.259668 -10.259668 0.078701072 -0.054791328 0.11557235 0.1753222 -10.259668 0 627700 -10.259669 -10.259669 -0.04283982 -0.028691738 -0.13300147 0.03317375 -10.259669 0 627800 -10.259669 -10.259669 -0.035892762 -0.038534514 -0.0796914 0.010547628 -10.259669 0 627900 -10.259669 -10.259669 -0.010323047 -0.018720869 -0.00055914019 -0.011689132 -10.259669 0 628000 -10.259669 -10.259669 0.016158013 0.0094929096 0.036309859 0.0026712689 -10.259669 0 628100 -10.259669 -10.259669 -0.0038678888 -0.0019671007 -0.0030147298 -0.0066218358 -10.259669 0 628200 -10.259669 -10.259669 0.0043934649 0.0085759466 0.0015471492 0.0030572988 -10.259669 0 628300 -10.259669 -10.259669 0.00010472484 0.00011566676 6.7022286e-06 0.00019180552 -10.259669 0 628348 -10.259669 -10.259669 1.2229791e-06 4.4223484e-06 -4.6034587e-06 3.8500476e-06 -10.259669 0 Loop time of 16.976 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2596273388 -10.2596694054 -10.2596694054 Force two-norm initial, final = 0.0274833 5.30662e-08 Force max component initial, final = 0.020932 1.20321e-08 Final line search alpha, max atom move = 1 1.20321e-08 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 97.94 Neigh | 0.013244 | 0.013244 | 0.013244 | 0.0 | 0.08 Comm | 0.087289 | 0.087289 | 0.087289 | 0.0 | 0.51 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.2474 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139407 ave 139407 max 139407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139407 Ave neighs/atom = 1201.78 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 : 628348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628348 -10.258557 -10.258557 2.1671451 4.2096252 -3.4793794 5.7711895 -10.258557 0 628400 -10.258583 -10.258583 -0.37116277 -0.49496279 -0.28295574 -0.33556978 -10.258583 0 628500 -10.258583 -10.258583 0.011372262 0.023882173 0.032610654 -0.022376042 -10.258583 0 628600 -10.258584 -10.258584 0.014776935 0.0068475446 0.012053756 0.025429504 -10.258584 0 628700 -10.258584 -10.258584 -0.0065857467 -0.0057913756 -0.010294743 -0.0036711212 -10.258584 0 628800 -10.258584 -10.258584 0.0015787801 0.00017616656 0.0022890444 0.0022711292 -10.258584 0 628900 -10.258584 -10.258584 0.0011374357 -0.00027916986 0.00085298634 0.0028384908 -10.258584 0 628986 -10.258584 -10.258584 -0.00011334437 -0.00018904427 -7.6050588e-05 -7.4938245e-05 -10.258584 0 Loop time of 12.7781 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2585573147 -10.2585836497 -10.2585836497 Force two-norm initial, final = 0.0211919 5.99992e-07 Force max component initial, final = 0.0150825 4.94051e-07 Final line search alpha, max atom move = 1 4.94051e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 97.96 Neigh | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 0.07 Comm | 0.065382 | 0.065382 | 0.065382 | 0.0 | 0.51 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.1857 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139477 ave 139477 max 139477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139477 Ave neighs/atom = 1202.39 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628986 -10.254734 -10.254734 7.2863499 3.232531 -2.0547779 20.681297 -10.254734 0 629000 -10.254904 -10.254904 -0.08352915 -0.15379109 -3.0225422 2.9257458 -10.254904 0 629100 -10.254945 -10.254945 0.17510872 -0.045095301 -0.067048257 0.63746972 -10.254945 0 629200 -10.254946 -10.254946 0.010258085 -0.0019497926 0.020366154 0.012357893 -10.254946 0 629300 -10.254946 -10.254946 0.025218294 0.039194487 0.03004995 0.0064104443 -10.254946 0 629400 -10.254946 -10.254946 -0.041442841 -0.016071214 -0.05823064 -0.050026669 -10.254946 0 629500 -10.254946 -10.254946 0.00028866976 0.014105379 -0.0048674282 -0.0083719412 -10.254946 0 629600 -10.254946 -10.254946 0.0017949241 0.0053114075 -0.00010321963 0.00017658458 -10.254946 0 629700 -10.254946 -10.254946 0.00040787425 0.0016484603 0.0011047478 -0.0015295854 -10.254946 0 629800 -10.254946 -10.254946 -1.9988881e-05 1.4025193e-05 -4.1919495e-05 -3.207234e-05 -10.254946 0 629900 -10.254946 -10.254946 -8.3685531e-07 2.1731815e-06 6.5910462e-07 -5.3428521e-06 -10.254946 0 630000 -10.254946 -10.254946 8.4660459e-07 -2.2134436e-07 3.0329283e-06 -2.7177022e-07 -10.254946 0 630043 -10.254946 -10.254946 -1.1736805e-09 -2.8204581e-08 -4.8595162e-08 7.3278701e-08 -10.254946 0 Loop time of 21.3214 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.254733567 -10.2549456173 -10.2549456173 Force two-norm initial, final = 0.0563579 1.15602e-09 Force max component initial, final = 0.0540528 2.31688e-10 Final line search alpha, max atom move = 0.5 1.15844e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.884 | 20.884 | 20.884 | 0.0 | 97.95 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 0.06 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.51 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.3125 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139253 ave 139253 max 139253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139253 Ave neighs/atom = 1200.46 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630043 -10.24889 -10.24889 11.444281 1.8698069 -0.67597153 33.139009 -10.24889 0 630100 -10.24938 -10.24938 0.090649177 2.3155447 -1.0516141 -0.99198313 -10.24938 0 630200 -10.249392 -10.249392 0.13082207 0.78586389 0.058981425 -0.45237911 -10.249392 0 630300 -10.249392 -10.249392 0.0091973006 0.057887832 0.045074362 -0.075370292 -10.249392 0 630400 -10.249392 -10.249392 0.085048956 0.13387908 0.14803432 -0.026766534 -10.249392 0 630500 -10.249392 -10.249392 -0.0066545681 -0.020317616 -0.013695298 0.01404921 -10.249392 0 630600 -10.249392 -10.249392 -0.00027167358 -0.00020429323 -7.075451e-05 -0.00053997299 -10.249392 0 630700 -10.249392 -10.249392 -9.7739929e-05 -3.000387e-05 -0.00017150456 -9.1711352e-05 -10.249392 0 630748 -10.249392 -10.249392 2.5843621e-08 3.9316796e-07 -1.4302859e-08 -3.0133424e-07 -10.249392 0 Loop time of 14.1626 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2488895816 -10.24939211 -10.24939211 Force two-norm initial, final = 0.0889477 1.63439e-09 Force max component initial, final = 0.0866335 1.02832e-09 Final line search alpha, max atom move = 0.5 5.14162e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 97.73 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 0.28 Comm | 0.074377 | 0.074377 | 0.074377 | 0.0 | 0.53 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.206 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139294 ave 139294 max 139294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139294 Ave neighs/atom = 1200.81 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630748 -10.242098 -10.242098 13.855049 0.41096469 0.35371744 40.800466 -10.242098 0 630800 -10.242802 -10.242802 4.3103742 6.8135991 4.6569481 1.4605753 -10.242802 0 630900 -10.242824 -10.242824 -0.016446247 -0.0055408573 -0.031474042 -0.012323843 -10.242824 0 631000 -10.242824 -10.242824 -0.01802206 0.0081901098 0.039534794 -0.10179108 -10.242824 0 631100 -10.242824 -10.242824 0.0010250908 0.00011099587 0.0020458941 0.0009183824 -10.242824 0 631197 -10.242824 -10.242824 -0.0024546765 -0.00077326092 -0.0046930161 -0.0018977524 -10.242824 0 Loop time of 9.12367 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2420976877 -10.2428237199 -10.2428237199 Force two-norm initial, final = 0.109302 1.34907e-05 Force max component initial, final = 0.106703 1.22787e-05 Final line search alpha, max atom move = 1 1.22787e-05 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.902 | 8.902 | 8.902 | 0.0 | 97.57 Neigh | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.43 Comm | 0.048612 | 0.048612 | 0.048612 | 0.0 | 0.53 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.133 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 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 : 631197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631197 -10.23523 -10.23523 14.577637 -0.83610266 0.97600536 43.593008 -10.23523 0 631200 -10.235297 -10.235297 11.374513 6.9418603 4.8639592 22.317719 -10.235297 0 631300 -10.236027 -10.236027 0.28255197 0.013659929 0.82422122 0.0097747742 -10.236027 0 631400 -10.236031 -10.236031 -0.13502268 0.097433836 -0.20332893 -0.29917293 -10.236031 0 631500 -10.236033 -10.236033 0.033267659 0.085221947 0.034201055 -0.019620026 -10.236033 0 631600 -10.236033 -10.236033 -0.012797958 -0.015899981 -0.01559379 -0.0069001039 -10.236033 0 631700 -10.236033 -10.236033 0.0021344902 0.00061366251 0.00063115876 0.0051586494 -10.236033 0 631800 -10.236033 -10.236033 0.00039167379 0.00037359843 0.0005823792 0.00021904373 -10.236033 0 631869 -10.236033 -10.236033 -0.00010885154 -9.563048e-05 -3.3797095e-05 -0.00019712705 -10.236033 0 Loop time of 13.772 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2352304377 -10.2360329886 -10.2360329886 Force two-norm initial, final = 0.116795 6.03311e-07 Force max component initial, final = 0.114061 5.15746e-07 Final line search alpha, max atom move = 1 5.15746e-07 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 97.57 Neigh | 0.059674 | 0.059674 | 0.059674 | 0.0 | 0.43 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.53 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.2002 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139029 ave 139029 max 139029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139029 Ave neighs/atom = 1198.53 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 : 631869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631869 -10.228804 -10.228804 14.024682 -1.7463844 1.2446847 42.575747 -10.228804 0 631900 -10.229489 -10.229489 -3.247143 -4.2468229 -4.0258044 -1.4688017 -10.229489 0 632000 -10.229557 -10.229557 0.046408355 0.070920525 0.2801824 -0.21187786 -10.229557 0 632100 -10.229558 -10.229558 -0.040597105 -0.11368406 -0.037885604 0.029778353 -10.229558 0 632200 -10.229558 -10.229558 -0.032904364 -0.044103507 -0.026024202 -0.028585381 -10.229558 0 632300 -10.229558 -10.229558 -0.003608458 -0.0067820738 0.0098857671 -0.013929067 -10.229558 0 632400 -10.229558 -10.229558 -8.6446648e-05 -3.2218889e-05 -0.00011473602 -0.00011238503 -10.229558 0 632500 -10.229558 -10.229558 -9.2820525e-07 -1.9523412e-06 -6.1925123e-07 -2.1302335e-07 -10.229558 0 632600 -10.229558 -10.229558 -7.1112251e-10 -7.8513798e-10 -5.5737481e-10 -7.9085474e-10 -10.229558 0 632641 -10.229558 -10.229558 -2.5009704e-10 -1.4934274e-10 -5.0536301e-10 -9.5585357e-11 -10.229558 0 Loop time of 15.7225 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 = -10.228804381 -10.2295578846 -10.2295578846 Force two-norm initial, final = 0.114147 1.72286e-12 Force max component initial, final = 0.111456 1.32355e-12 Final line search alpha, max atom move = 1 1.32355e-12 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.70 Neigh | 0.048429 | 0.048429 | 0.048429 | 0.0 | 0.31 Comm | 0.08259 | 0.08259 | 0.08259 | 0.0 | 0.53 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.2297 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138933 ave 138933 max 138933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138933 Ave neighs/atom = 1197.7 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632641 -10.227412 -10.227412 4.2416979 0.99643616 -1.2299244 12.958582 -10.227412 0 632700 -10.227486 -10.227486 0.0065585155 0.010241599 0.17956707 -0.17013312 -10.227486 0 632800 -10.227487 -10.227487 0.029062177 0.024403105 0.11897092 -0.05618749 -10.227487 0 632900 -10.227487 -10.227487 -0.068819861 0.00087165436 -0.022449918 -0.18488132 -10.227487 0 633000 -10.227487 -10.227487 -0.13851409 -0.13684358 -0.17305906 -0.10563962 -10.227487 0 633100 -10.227487 -10.227487 0.014403049 0.016811 0.045110036 -0.01871189 -10.227487 0 633200 -10.227487 -10.227487 -0.0021229449 -0.0015853031 -0.0018582661 -0.0029252655 -10.227487 0 633300 -10.227487 -10.227487 -7.4559923e-05 -0.00054768297 0.00021089638 0.00011310682 -10.227487 0 633347 -10.227487 -10.227487 -6.8440721e-06 7.1543138e-06 -2.432425e-05 -3.3622798e-06 -10.227487 0 Loop time of 14.3231 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2274120538 -10.2274873153 -10.2274873153 Force two-norm initial, final = 0.0349417 7.94282e-07 Force max component initial, final = 0.0339407 1.33128e-07 Final line search alpha, max atom move = 0.5 6.65642e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.91 Neigh | 0.013569 | 0.013569 | 0.013569 | 0.0 | 0.09 Comm | 0.074232 | 0.074232 | 0.074232 | 0.0 | 0.52 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.2105 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 633347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633347 -10.220958 -10.220958 12.879369 -2.0782824 0.95307379 39.763316 -10.220958 0 633400 -10.221593 -10.221593 -0.22879281 -1.3726694 -0.30400074 0.99029171 -10.221593 0 633500 -10.221606 -10.221606 0.053255235 -0.4507989 0.12081143 0.48975317 -10.221606 0 633600 -10.221607 -10.221607 -0.052341057 0.0026600159 -0.090829389 -0.068853799 -10.221607 0 633700 -10.221607 -10.221607 0.019865306 0.0088774344 0.069149556 -0.018431073 -10.221607 0 633800 -10.221607 -10.221607 -0.0043716246 -0.0022803121 -0.004874665 -0.0059598967 -10.221607 0 633900 -10.221607 -10.221607 0.0011399892 0.0013203447 0.0005637489 0.0015358741 -10.221607 0 634000 -10.221607 -10.221607 -0.00012573415 4.7343604e-05 -0.00010512755 -0.00031941851 -10.221607 0 634053 -10.221607 -10.221607 -5.9054075e-09 -7.6951453e-07 4.8996318e-07 2.6183513e-07 -10.221607 0 Loop time of 14.2719 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2209579549 -10.2216070124 -10.2216070124 Force two-norm initial, final = 0.106636 5.42136e-08 Force max component initial, final = 0.104164 1.27703e-08 Final line search alpha, max atom move = 0.5 6.38514e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.957 | 13.957 | 13.957 | 0.0 | 97.80 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 0.20 Comm | 0.075869 | 0.075869 | 0.075869 | 0.0 | 0.53 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.01 Other | | 0.2082 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 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 : 634053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634053 -10.216035 -10.216035 11.140119 -2.2633825 0.92175986 34.76198 -10.216035 0 634100 -10.216518 -10.216518 -1.0875675 -0.70286709 -1.1914624 -1.368373 -10.216518 0 634200 -10.216533 -10.216533 0.063466847 -0.066860982 0.11798702 0.1392745 -10.216533 0 634300 -10.216533 -10.216533 -0.0091735607 -0.0062307005 -0.040981702 0.01969172 -10.216533 0 634400 -10.216533 -10.216533 -0.024188076 -0.08363619 -0.024750135 0.035822098 -10.216533 0 634500 -10.216533 -10.216533 0.0031079233 -0.016903764 0.020021349 0.0062061854 -10.216533 0 634600 -10.216533 -10.216533 -0.015095368 -0.018282387 -0.017203899 -0.0097998164 -10.216533 0 634700 -10.216533 -10.216533 -0.00019235957 -0.0021626828 -0.0027100845 0.0042956886 -10.216533 0 634751 -10.216533 -10.216533 2.1863631e-05 -0.00049070703 0.00026662684 0.00028967108 -10.216533 0 Loop time of 14.1295 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.216035243 -10.2165328844 -10.2165328844 Force two-norm initial, final = 0.0932938 2.76367e-06 Force max component initial, final = 0.0911076 1.28674e-06 Final line search alpha, max atom move = 1 1.28674e-06 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 97.53 Neigh | 0.066612 | 0.066612 | 0.066612 | 0.0 | 0.47 Comm | 0.075863 | 0.075863 | 0.075863 | 0.0 | 0.54 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.01 Other | | 0.2058 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 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 : 634751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634751 -10.211937 -10.211937 9.3003812 -2.2381524 0.82032333 29.318973 -10.211937 0 634800 -10.21228 -10.21228 -0.41137074 -0.066056959 -0.55523014 -0.61282512 -10.21228 0 634900 -10.212293 -10.212293 0.091502796 0.012514252 0.13857986 0.12341428 -10.212293 0 635000 -10.212293 -10.212293 -0.048673373 0.0060952366 -0.058380068 -0.093735289 -10.212293 0 635100 -10.212294 -10.212294 -0.054313608 0.023596262 -0.143869 -0.042668085 -10.212294 0 635200 -10.212294 -10.212294 -0.0071486597 -0.008438236 -0.0054618968 -0.0075458462 -10.212294 0 635300 -10.212294 -10.212294 -0.00090178497 0.0076949142 -0.0030124422 -0.0073878269 -10.212294 0 635400 -10.212294 -10.212294 -0.00020601757 0.00013384231 4.2937982e-05 -0.00079483301 -10.212294 0 635500 -10.212294 -10.212294 -0.002370548 -0.0029450486 -0.0023800912 -0.0017865041 -10.212294 0 635600 -10.212294 -10.212294 -9.8227738e-05 -0.00038802292 -0.00025924098 0.00035258068 -10.212294 0 635700 -10.212294 -10.212294 -1.8889467e-07 -5.7326915e-07 -9.5481638e-07 9.6140151e-07 -10.212294 0 635782 -10.212294 -10.212294 3.32955e-08 -1.996044e-08 -1.4344298e-08 1.3419124e-07 -10.212294 0 Loop time of 20.7131 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2119372315 -10.2122936811 -10.2122936811 Force two-norm initial, final = 0.0787462 5.41593e-10 Force max component initial, final = 0.0768759 3.51855e-10 Final line search alpha, max atom move = 1 3.51855e-10 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.263 | 20.263 | 20.263 | 0.0 | 97.83 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 0.18 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.52 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.3033 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139038 ave 139038 max 139038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139038 Ave neighs/atom = 1198.6 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 : 635782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635782 -10.208643 -10.208643 7.4743217 -1.9957299 0.68194941 23.736746 -10.208643 0 635800 -10.208844 -10.208844 -1.231362 -0.24612443 -3.0226627 -0.42529887 -10.208844 0 635900 -10.208879 -10.208879 -0.048226138 0.076309149 -0.18848452 -0.032503041 -10.208879 0 636000 -10.208879 -10.208879 -0.035164186 -0.093884734 -0.016436391 0.0048285681 -10.208879 0 636100 -10.208879 -10.208879 -0.0093943022 -0.010096228 0.022149008 -0.040235687 -10.208879 0 636200 -10.208879 -10.208879 0.0073100121 0.0047090789 0.011093496 0.0061274611 -10.208879 0 636300 -10.208879 -10.208879 0.0038865965 0.0072306015 0.0031933905 0.0012357974 -10.208879 0 636400 -10.208879 -10.208879 0.0022447629 0.0041592171 0.0045317421 -0.0019566704 -10.208879 0 636500 -10.208879 -10.208879 3.7753353e-05 2.4361536e-05 1.0109317e-05 7.8789206e-05 -10.208879 0 636600 -10.208879 -10.208879 7.3561247e-07 1.8850259e-06 3.1757594e-06 -2.8539479e-06 -10.208879 0 636700 -10.208879 -10.208879 -9.1652015e-08 -1.0811615e-07 -1.0415871e-07 -6.2681194e-08 -10.208879 0 636800 -10.208879 -10.208879 3.6089599e-08 3.503371e-08 1.4715768e-08 5.8519317e-08 -10.208879 0 636870 -10.208879 -10.208879 8.6322558e-11 1.7773218e-11 1.9057785e-10 5.0616607e-11 -10.208879 0 Loop time of 22.1546 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2086431373 -10.2088794927 -10.2088794927 Force two-norm initial, final = 0.0637937 7.71203e-13 Force max component initial, final = 0.0622628 5.00038e-13 Final line search alpha, max atom move = 1 5.00038e-13 Iterations, force evaluations = 1088 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.696 | 21.696 | 21.696 | 0.0 | 97.93 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.08 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.51 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.01 Other | | 0.324 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 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 : 636870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636870 -10.206123 -10.206123 5.6908225 -1.6595839 0.52789947 18.204152 -10.206123 0 636900 -10.20625 -10.20625 0.13623678 -0.54943789 1.0747695 -0.11662126 -10.20625 0 637000 -10.206261 -10.206261 0.3105736 -0.67022745 1.3369262 0.26502209 -10.206261 0 637100 -10.206264 -10.206264 -0.020909706 -0.1901814 0.074128235 0.053324048 -10.206264 0 637200 -10.206264 -10.206264 -0.02394036 -0.045343038 -0.078065391 0.051587348 -10.206264 0 637300 -10.206264 -10.206264 -0.019413664 -0.0011621901 0.016754083 -0.073832886 -10.206264 0 637400 -10.206264 -10.206264 -0.0031826299 -0.0057020684 -0.0028113004 -0.0010345208 -10.206264 0 637500 -10.206264 -10.206264 0.00018588911 0.0011094508 -0.0024609892 0.0019092058 -10.206264 0 637600 -10.206264 -10.206264 0.0024213154 -0.007834747 0.0059168738 0.0091818195 -10.206264 0 637700 -10.206264 -10.206264 0.0017503882 0.0021352184 0.001324333 0.0017916134 -10.206264 0 637800 -10.206264 -10.206264 3.7274267e-05 7.7850967e-05 9.7033935e-06 2.4268442e-05 -10.206264 0 637878 -10.206264 -10.206264 -2.0682565e-05 -6.3585208e-06 3.243221e-05 -8.8121385e-05 -10.206264 0 Loop time of 20.3846 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2061228061 -10.206263976 -10.206263976 Force two-norm initial, final = 0.0489569 2.51135e-07 Force max component initial, final = 0.0477656 2.31221e-07 Final line search alpha, max atom move = 1 2.31221e-07 Iterations, force evaluations = 1008 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.947 | 19.947 | 19.947 | 0.0 | 97.85 Neigh | 0.030804 | 0.030804 | 0.030804 | 0.0 | 0.15 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.52 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 0.2993 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637878 -10.204348 -10.204348 3.9951415 -1.2008959 0.37534597 12.810975 -10.204348 0 637900 -10.204412 -10.204412 0.32934226 0.34787473 0.29045699 0.34969507 -10.204412 0 638000 -10.204418 -10.204418 -0.058985546 -0.11055392 0.31627181 -0.38267453 -10.204418 0 638100 -10.204419 -10.204419 0.032459729 0.033403013 0.11069943 -0.046723258 -10.204419 0 638200 -10.204419 -10.204419 0.022976401 0.0039217395 -0.057431454 0.12243892 -10.204419 0 638300 -10.204419 -10.204419 0.022067339 0.017187925 0.023416899 0.025597192 -10.204419 0 638400 -10.204419 -10.204419 -0.0071447247 -0.015479101 -0.0094360574 0.0034809842 -10.204419 0 638500 -10.204419 -10.204419 -0.0014923251 0.00021314303 0.020774353 -0.025464471 -10.204419 0 638600 -10.204419 -10.204419 0.0023461788 0.00039049046 0.005019423 0.0016286231 -10.204419 0 638669 -10.204419 -10.204419 -7.2248495e-05 -8.7133424e-05 -5.0660521e-05 -7.8951541e-05 -10.204419 0 Loop time of 15.9371 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 = -10.2043480263 -10.2044193889 -10.2044193889 Force two-norm initial, final = 0.0344655 4.62506e-07 Force max component initial, final = 0.0336228 2.28728e-07 Final line search alpha, max atom move = 1 2.28728e-07 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.608 | 15.608 | 15.608 | 0.0 | 97.94 Neigh | 0.012826 | 0.012826 | 0.012826 | 0.0 | 0.08 Comm | 0.082003 | 0.082003 | 0.082003 | 0.0 | 0.51 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.01 Other | | 0.2326 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 1197.4 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 : 638669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638669 -10.203296 -10.203296 2.3485851 -0.72800064 0.21422308 7.5595329 -10.203296 0 638700 -10.20332 -10.20332 0.14687228 0.16719106 0.32453617 -0.051110402 -10.20332 0 638800 -10.203322 -10.203322 0.027905707 -0.025551042 0.10723556 0.0020326036 -10.203322 0 638900 -10.203322 -10.203322 0.0026792508 -0.0062393897 -0.0016433772 0.015920519 -10.203322 0 638947 -10.203322 -10.203322 -0.00043371618 -0.00047614448 -9.7171972e-05 -0.00072783208 -10.203322 0 Loop time of 5.61572 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2032957937 -10.2033216842 -10.2033216842 Force two-norm initial, final = 0.0203528 3.51504e-06 Force max component initial, final = 0.0198438 1.91056e-06 Final line search alpha, max atom move = 1 1.91056e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4853 | 5.4853 | 5.4853 | 0.0 | 97.68 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.32 Comm | 0.029837 | 0.029837 | 0.029837 | 0.0 | 0.53 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Other | | 0.08202 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 1197.08 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638947 -10.202952 -10.202952 0.77232868 -0.22866802 0.055716104 2.489938 -10.202952 0 639000 -10.202956 -10.202956 -0.13509662 -0.12441367 -0.11179026 -0.16908591 -10.202956 0 639100 -10.202956 -10.202956 0.061266041 0.055644517 0.068979603 0.059174004 -10.202956 0 639200 -10.202956 -10.202956 -0.053449306 -0.052399206 -0.058309511 -0.049639201 -10.202956 0 639300 -10.202956 -10.202956 -9.3093159e-05 0.011884657 -0.0095625031 -0.002601433 -10.202956 0 639400 -10.202956 -10.202956 -7.969056e-06 3.7362282e-05 2.8872176e-05 -9.0141626e-05 -10.202956 0 639500 -10.202956 -10.202956 -0.00044909686 -0.00028442605 -0.00027724322 -0.0007856213 -10.202956 0 639600 -10.202956 -10.202956 -3.3034377e-05 -3.9731704e-05 -3.7147331e-05 -2.2224096e-05 -10.202956 0 639700 -10.202956 -10.202956 -3.5345171e-07 3.901011e-07 -5.2144865e-07 -9.2900757e-07 -10.202956 0 639800 -10.202956 -10.202956 2.4514843e-06 3.3545577e-06 -1.7508504e-06 5.7507456e-06 -10.202956 0 639900 -10.202956 -10.202956 -5.9717032e-07 -7.8699836e-07 -3.5698574e-07 -6.4752685e-07 -10.202956 0 640000 -10.202956 -10.202956 2.4589788e-08 7.5614884e-08 5.739648e-09 -7.5851674e-09 -10.202956 0 640010 -10.202956 -10.202956 3.0395752e-09 3.9394863e-09 2.5673496e-09 2.6118896e-09 -10.202956 0 Loop time of 21.3649 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2029523211 -10.2029559699 -10.2029559699 Force two-norm initial, final = 0.00673737 8.78311e-11 Force max component initial, final = 0.00653678 1.88479e-11 Final line search alpha, max atom move = 0.5 9.42394e-12 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 97.98 Neigh | 0.004931 | 0.004931 | 0.004931 | 0.0 | 0.02 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.52 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 0.3138 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640010 -10.203313 -10.203313 -0.74973676 0.24748722 -0.087055812 -2.4096417 -10.203313 0 640100 -10.203317 -10.203317 0.041831657 0.026733712 0.036402643 0.062358615 -10.203317 0 640200 -10.203317 -10.203317 -0.0017963733 -0.0059796225 -0.0054480267 0.0060385293 -10.203317 0 640300 -10.203317 -10.203317 -6.5247124e-05 7.571851e-05 -0.00067334783 0.00040188795 -10.203317 0 640365 -10.203317 -10.203317 -8.6207096e-07 6.4609377e-07 -4.3560637e-06 1.1237571e-06 -10.203317 0 Loop time of 7.09558 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2033132031 -10.2033167142 -10.2033167142 Force two-norm initial, final = 0.00652915 5.40706e-07 Force max component initial, final = 0.0063262 9.44834e-08 Final line search alpha, max atom move = 0.5 4.72417e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.95 | 6.95 | 6.95 | 0.0 | 97.95 Neigh | 0.0043669 | 0.0043669 | 0.0043669 | 0.0 | 0.06 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 0.52 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.01 Other | | 0.1039 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138771 ave 138771 max 138771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138771 Ave neighs/atom = 1196.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640365 -10.204384 -10.204384 -2.2275795 0.72326574 -0.21156926 -7.1944349 -10.204384 0 640400 -10.204407 -10.204407 -0.60789555 -0.96108201 -0.52868577 -0.33391886 -10.204407 0 640500 -10.204409 -10.204409 0.14817531 -0.095608613 0.37254568 0.16758885 -10.204409 0 640600 -10.204409 -10.204409 0.073505888 0.07665964 0.05182753 0.092030494 -10.204409 0 640700 -10.204409 -10.204409 0.02064943 0.04468588 0.0059843986 0.011278012 -10.204409 0 640800 -10.204409 -10.204409 0.01263395 0.0082160029 0.025362981 0.0043228648 -10.204409 0 640900 -10.204409 -10.204409 0.0010655157 0.0015327628 -0.001332863 0.0029966473 -10.204409 0 641000 -10.204409 -10.204409 -0.00021105479 -7.8128662e-05 -0.00037854736 -0.00017648834 -10.204409 0 641100 -10.204409 -10.204409 -1.1922464e-05 -0.00011471623 9.2954343e-05 -1.4005504e-05 -10.204409 0 641172 -10.204409 -10.204409 -2.0640066e-06 -1.8544349e-06 -2.4824988e-06 -1.8550862e-06 -10.204409 0 Loop time of 16.1783 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2043842977 -10.204409166 -10.204409166 Force two-norm initial, final = 0.0193789 1.33333e-08 Force max component initial, final = 0.0188874 6.51663e-09 Final line search alpha, max atom move = 1 6.51663e-09 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 97.93 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.08 Comm | 0.083701 | 0.083701 | 0.083701 | 0.0 | 0.52 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.01 Other | | 0.2374 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 1196.4 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641172 -10.206181 -10.206181 -3.7368654 1.1236817 -0.37942139 -11.954857 -10.206181 0 641200 -10.206243 -10.206243 0.18328814 0.44638879 -0.099677695 0.20315333 -10.206243 0 641300 -10.206248 -10.206248 -0.0098087066 -0.018405475 -0.0035610387 -0.0074596064 -10.206248 0 641400 -10.206248 -10.206248 0.031366985 0.0092679878 0.058037161 0.026795805 -10.206248 0 641500 -10.206248 -10.206248 0.00012248983 0.00020614952 -2.5005364e-05 0.00018632532 -10.206248 0 641527 -10.206248 -10.206248 -2.6190021e-07 -7.0395779e-07 -2.9574764e-06 2.8757335e-06 -10.206248 0 Loop time of 7.17577 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2061806967 -10.2062484677 -10.2062484677 Force two-norm initial, final = 0.0321617 2.78044e-07 Force max component initial, final = 0.0313815 6.30804e-08 Final line search alpha, max atom move = 0.5 3.15402e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0184 | 7.0184 | 7.0184 | 0.0 | 97.81 Neigh | 0.015057 | 0.015057 | 0.015057 | 0.0 | 0.21 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 0.52 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.01 Other | | 0.1042 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 1196.94 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641527 -10.208727 -10.208727 -5.1573365 1.5060493 -0.49137343 -16.486685 -10.208727 0 641600 -10.208854 -10.208854 0.40733717 0.2876168 0.61620273 0.31819197 -10.208854 0 641700 -10.208858 -10.208858 0.053508253 0.30063925 -0.17064152 0.030527022 -10.208858 0 641800 -10.208858 -10.208858 -0.10175817 -0.23773407 0.03702641 -0.10456685 -10.208858 0 641900 -10.208858 -10.208858 -0.007619855 -0.024883571 -0.013222255 0.01524626 -10.208858 0 642000 -10.208858 -10.208858 0.0053060903 0.0052296398 0.0059849276 0.0047037036 -10.208858 0 642100 -10.208858 -10.208858 -0.0005092509 -0.00025852747 0.00025564818 -0.0015248734 -10.208858 0 642200 -10.208858 -10.208858 -7.447126e-05 -9.084525e-05 -0.00010289246 -2.967607e-05 -10.208858 0 642233 -10.208858 -10.208858 9.7317907e-10 -1.8626548e-06 2.5851303e-07 1.6070613e-06 -10.208858 0 Loop time of 14.1574 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2087265094 -10.2088581374 -10.2088581374 Force two-norm initial, final = 0.0443427 7.1034e-08 Force max component initial, final = 0.0432699 1.3602e-08 Final line search alpha, max atom move = 0.5 6.80098e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.865 | 13.865 | 13.865 | 0.0 | 97.94 Neigh | 0.0099401 | 0.0099401 | 0.0099401 | 0.0 | 0.07 Comm | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.52 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.2073 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642233 -10.212049 -10.212049 -6.6345659 1.7206021 -0.60716166 -21.017138 -10.212049 0 642300 -10.212257 -10.212257 0.57746636 0.54769111 -0.70447856 1.8891865 -10.212257 0 642400 -10.212266 -10.212266 -0.15803031 -0.73266848 -0.16108134 0.41965889 -10.212266 0 642500 -10.212266 -10.212266 -0.014670559 0.01242805 0.0074545986 -0.063894327 -10.212266 0 642600 -10.212266 -10.212266 0.012038609 0.020740484 0.0034293624 0.011945982 -10.212266 0 642700 -10.212266 -10.212266 -0.0091789696 -0.009521941 -0.0093853937 -0.0086295742 -10.212266 0 642800 -10.212266 -10.212266 0.0066548614 0.00790054 0.0086542446 0.0034097996 -10.212266 0 642900 -10.212266 -10.212266 -0.0098556226 -0.011599622 -0.010402362 -0.0075648834 -10.212266 0 642969 -10.212266 -10.212266 2.804411e-05 -1.6939565e-05 4.3660601e-05 5.7411293e-05 -10.212266 0 Loop time of 14.9428 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2120492473 -10.2122662919 -10.2122662919 Force two-norm initial, final = 0.0564729 9.64223e-07 Force max component initial, final = 0.0551467 2.25252e-07 Final line search alpha, max atom move = 0.5 1.12626e-07 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.606 | 14.606 | 14.606 | 0.0 | 97.74 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.27 Comm | 0.078322 | 0.078322 | 0.078322 | 0.0 | 0.52 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.01 Other | | 0.2176 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 1197.66 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 : 642969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642969 -10.216178 -10.216178 -8.0518842 1.8557765 -0.71862759 -25.292801 -10.216178 0 643000 -10.216478 -10.216478 -4.1373214 -3.8712944 -5.5518611 -2.9888088 -10.216478 0 643100 -10.216498 -10.216498 0.014892117 -0.23053822 0.039861975 0.23535259 -10.216498 0 643200 -10.216499 -10.216499 0.030947498 -0.1958214 0.027527777 0.26113612 -10.216499 0 643300 -10.216499 -10.216499 0.00026664912 0.0031732121 -0.050526955 0.048153691 -10.216499 0 643400 -10.216499 -10.216499 0.0061828126 0.011527142 0.019536838 -0.012515543 -10.216499 0 643500 -10.216499 -10.216499 0.016172017 0.033234052 0.050048207 -0.034766208 -10.216499 0 643600 -10.216499 -10.216499 0.0030687792 0.0062872651 0.0056400815 -0.0027210091 -10.216499 0 643700 -10.216499 -10.216499 -0.0016457436 -0.00046335652 -0.0027622196 -0.0017116546 -10.216499 0 643800 -10.216499 -10.216499 0.0015725553 0.00091942867 -0.00011080486 0.003909042 -10.216499 0 643900 -10.216499 -10.216499 0.00020485 -0.00025785631 8.3052879e-05 0.00078935342 -10.216499 0 644000 -10.216499 -10.216499 -4.1288017e-05 -0.00046733376 -4.1179667e-05 0.00038464937 -10.216499 0 644036 -10.216499 -10.216499 -5.4261558e-06 -1.7756239e-05 -1.0488901e-05 1.1966673e-05 -10.216499 0 Loop time of 21.4646 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2161775059 -10.2164992092 -10.2164992092 Force two-norm initial, final = 0.06792 1.57811e-07 Force max component initial, final = 0.0663446 4.65559e-08 Final line search alpha, max atom move = 0.5 2.32779e-08 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.989 | 20.989 | 20.989 | 0.0 | 97.79 Neigh | 0.050322 | 0.050322 | 0.050322 | 0.0 | 0.23 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.52 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.3111 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138941 ave 138941 max 138941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138941 Ave neighs/atom = 1197.77 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644036 -10.221124 -10.221124 -9.435118 1.8224093 -0.78641088 -29.341352 -10.221124 0 644100 -10.221544 -10.221544 -0.75591061 -1.5034476 0.22487933 -0.98916358 -10.221544 0 644200 -10.221566 -10.221566 -0.049150513 -0.07334777 -0.04937312 -0.024730649 -10.221566 0 644300 -10.221566 -10.221566 0.0050239829 0.04706815 -0.032225003 0.00022880242 -10.221566 0 644400 -10.221566 -10.221566 0.11167506 0.3244728 0.071777292 -0.061224903 -10.221566 0 644500 -10.221566 -10.221566 0.011291675 0.027799603 0.0048317191 0.0012437016 -10.221566 0 644600 -10.221566 -10.221566 -0.0049751805 -0.0071226196 -0.0099158327 0.0021129108 -10.221566 0 644700 -10.221566 -10.221566 0.0092977081 0.0068348742 0.0080259396 0.01303231 -10.221566 0 644800 -10.221566 -10.221566 -0.00016589185 -0.00025063921 0.00055885443 -0.00080589076 -10.221566 0 644900 -10.221566 -10.221566 -7.6298356e-05 -9.3615144e-05 -0.00011060217 -2.4677757e-05 -10.221566 0 645000 -10.221566 -10.221566 2.3075433e-05 1.8222925e-05 4.2157156e-05 8.8462161e-06 -10.221566 0 645093 -10.221566 -10.221566 -7.2916881e-10 4.2420568e-08 1.3406177e-07 -1.7866985e-07 -10.221566 0 Loop time of 21.3637 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2211241905 -10.2215664927 -10.2215664927 Force two-norm initial, final = 0.078729 1.42976e-09 Force max component initial, final = 0.0769349 4.68489e-10 Final line search alpha, max atom move = 0.5 2.34244e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.871 | 20.871 | 20.871 | 0.0 | 97.70 Neigh | 0.066965 | 0.066965 | 0.066965 | 0.0 | 0.31 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.53 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.01 Other | | 0.3109 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 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 : 645093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645093 -10.226871 -10.226871 -10.694148 1.6281491 -0.79569429 -32.914899 -10.226871 0 645100 -10.227251 -10.227251 -2.771945 -2.9200439 -3.2518568 -2.1439343 -10.227251 0 645200 -10.227437 -10.227437 -0.11716815 -0.015008033 -0.077166823 -0.2593296 -10.227437 0 645300 -10.22744 -10.22744 0.007553426 -0.00056194108 -0.023444901 0.04666712 -10.22744 0 645400 -10.22744 -10.22744 -0.0094977599 0.01283121 0.0059782357 -0.047302726 -10.22744 0 645500 -10.22744 -10.22744 -0.019431834 -0.0063867741 0.048032125 -0.099940854 -10.22744 0 645600 -10.22744 -10.22744 0.0081817099 0.019038331 0.060618549 -0.05511175 -10.22744 0 645700 -10.22744 -10.22744 0.022870529 0.022486325 0.029698438 0.016426824 -10.22744 0 645800 -10.22744 -10.22744 0.0019765441 0.002134944 0.0021404145 0.001654274 -10.22744 0 645900 -10.22744 -10.22744 0.00042469091 -0.00044145509 0.00040192135 0.0013136065 -10.22744 0 646000 -10.22744 -10.22744 0.00043497724 0.00035649795 0.00058681555 0.00036161822 -10.22744 0 646025 -10.22744 -10.22744 6.5646397e-05 -0.00012774657 0.00010847603 0.00021620974 -10.22744 0 Loop time of 18.8077 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.226871126 -10.2274401514 -10.2274401514 Force two-norm initial, final = 0.0882521 7.42852e-07 Force max component initial, final = 0.0862668 5.66679e-07 Final line search alpha, max atom move = 1 5.66679e-07 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.375 | 18.375 | 18.375 | 0.0 | 97.70 Neigh | 0.056753 | 0.056753 | 0.056753 | 0.0 | 0.30 Comm | 0.099322 | 0.099322 | 0.099322 | 0.0 | 0.53 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.01 Other | | 0.2745 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 1197.5 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 : 646025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646025 -10.23333 -10.23333 -11.727827 1.1871878 -0.71579392 -35.654876 -10.23333 0 646100 -10.233999 -10.233999 -0.085433035 -1.0266668 0.42839268 0.34197502 -10.233999 0 646200 -10.234013 -10.234013 0.0020827878 0.0012942556 0.0036524225 0.0013016852 -10.234013 0 646300 -10.234013 -10.234013 0.011063034 0.015069989 0.044878438 -0.026759325 -10.234013 0 646400 -10.234013 -10.234013 0.019015374 0.011765084 0.037315535 0.0079655039 -10.234013 0 646500 -10.234013 -10.234013 0.0034448429 0.0089435358 -0.00050306178 0.0018940547 -10.234013 0 646600 -10.234013 -10.234013 0.00021701531 0.00040038598 0.00024069059 9.9693567e-06 -10.234013 0 646700 -10.234013 -10.234013 -5.9361691e-05 1.7209069e-05 -5.8365039e-05 -0.0001369291 -10.234013 0 646729 -10.234013 -10.234013 8.2977613e-06 2.9980646e-06 2.4921354e-06 1.9403084e-05 -10.234013 0 Loop time of 14.4416 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2333300111 -10.2340127755 -10.2340127755 Force two-norm initial, final = 0.0955327 6.80482e-08 Force max component initial, final = 0.0934021 5.08307e-08 Final line search alpha, max atom move = 0.5 2.54153e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 97.31 Neigh | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.69 Comm | 0.079115 | 0.079115 | 0.079115 | 0.0 | 0.55 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.2092 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138972 ave 138972 max 138972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138972 Ave neighs/atom = 1198.03 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 : 646729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646729 -10.240289 -10.240289 -12.340154 0.43973773 -0.46475483 -36.995444 -10.240289 0 646800 -10.241024 -10.241024 -0.22831448 0.41787583 0.21701668 -1.319836 -10.241024 0 646900 -10.24104 -10.24104 0.10576181 0.12512981 0.012115343 0.18004029 -10.24104 0 647000 -10.24104 -10.24104 -0.085277416 -0.048892036 -0.21034003 0.0033998212 -10.24104 0 647100 -10.24104 -10.24104 0.00026946107 -6.0018063e-05 -0.0024956183 0.0033640196 -10.24104 0 647200 -10.24104 -10.24104 3.0422239e-06 -0.00019890465 0.00034421168 -0.00013618035 -10.24104 0 647300 -10.24104 -10.24104 -0.00023591407 -0.00026112386 -0.00017741626 -0.00026920208 -10.24104 0 647400 -10.24104 -10.24104 -1.0551955e-05 1.3110276e-05 -5.0118642e-05 5.352501e-06 -10.24104 0 647434 -10.24104 -10.24104 1.1691975e-07 -1.3153999e-07 1.9542648e-06 -1.4719655e-06 -10.24104 0 Loop time of 14.3266 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2402891745 -10.2410397939 -10.2410397939 Force two-norm initial, final = 0.099075 7.72755e-09 Force max component initial, final = 0.0968628 5.11427e-09 Final line search alpha, max atom move = 0.5 2.55714e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.955 | 13.955 | 13.955 | 0.0 | 97.41 Neigh | 0.083314 | 0.083314 | 0.083314 | 0.0 | 0.58 Comm | 0.077204 | 0.077204 | 0.077204 | 0.0 | 0.54 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.2096 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 1198.68 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647434 -10.247336 -10.247336 -12.235845 -0.64040104 0.037659704 -36.104792 -10.247336 0 647500 -10.248045 -10.248045 0.33486089 -0.12420645 2.5682757 -1.4394866 -10.248045 0 647600 -10.248061 -10.248061 0.00063747664 -0.2102707 -0.11794831 0.33013144 -10.248061 0 647700 -10.248061 -10.248061 0.035169421 0.025624848 0.05506739 0.024816025 -10.248061 0 647800 -10.248061 -10.248061 -0.04733101 -0.057990571 -0.040004985 -0.043997475 -10.248061 0 647900 -10.248062 -10.248062 -0.00090435074 -0.032340095 -0.011346823 0.040973866 -10.248062 0 648000 -10.248062 -10.248062 0.037369872 0.021398138 0.037032667 0.053678809 -10.248062 0 648100 -10.248062 -10.248062 0.0071131733 0.011040164 0.016542802 -0.006243447 -10.248062 0 648200 -10.248062 -10.248062 0.0024841197 0.0018608886 0.0035668785 0.002024592 -10.248062 0 648300 -10.248062 -10.248062 -0.0010703426 -0.0005037178 -0.0017725987 -0.00093471138 -10.248062 0 648400 -10.248062 -10.248062 0.00082181124 0.00019268915 0.0016795567 0.00059318787 -10.248062 0 648496 -10.248062 -10.248062 2.1639707e-08 7.3450431e-06 -2.927703e-06 -4.352421e-06 -10.248062 0 Loop time of 21.5501 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2473355146 -10.2480615292 -10.2480615292 Force two-norm initial, final = 0.0967027 3.6181e-08 Force max component initial, final = 0.0944801 1.92086e-08 Final line search alpha, max atom move = 0.5 9.60429e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.051 | 21.051 | 21.051 | 0.0 | 97.68 Neigh | 0.070372 | 0.070372 | 0.070372 | 0.0 | 0.33 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.53 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.01 Other | | 0.3134 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 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 : 648496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648496 -10.253782 -10.253782 -11.006373 -2.0049558 0.90388738 -31.91805 -10.253782 0 648500 -10.254064 -10.254064 -6.2420812 13.325096 9.9466808 -41.998021 -10.254064 0 648600 -10.254352 -10.254352 0.016818329 0.02219 0.019339171 0.0089258158 -10.254352 0 648700 -10.254354 -10.254354 -0.018582336 -0.13589995 0.077308312 0.0028446259 -10.254354 0 648800 -10.254354 -10.254354 -0.022581444 -0.027566157 -0.016710532 -0.023467644 -10.254354 0 648900 -10.254354 -10.254354 -0.002738995 0.0064409187 -0.0057130902 -0.0089448135 -10.254354 0 649000 -10.254354 -10.254354 0.0017012643 0.0034421491 0.0027377249 -0.001076081 -10.254354 0 649100 -10.254354 -10.254354 0.0026618786 0.0022954141 0.0020401887 0.0036500329 -10.254354 0 649200 -10.254354 -10.254354 0.00023219211 -0.007950603 0.0050261979 0.0036209814 -10.254354 0 649281 -10.254354 -10.254354 9.4041343e-05 6.3682019e-05 -0.00011558898 0.00033403099 -10.254354 0 Loop time of 15.7288 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2537821778 -10.2543544614 -10.2543544614 Force two-norm initial, final = 0.085689 1.14836e-06 Force max component initial, final = 0.0834813 8.73729e-07 Final line search alpha, max atom move = 1 8.73729e-07 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 97.70 Neigh | 0.049289 | 0.049289 | 0.049289 | 0.0 | 0.31 Comm | 0.082782 | 0.082782 | 0.082782 | 0.0 | 0.53 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.01 Other | | 0.2288 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139348 ave 139348 max 139348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139348 Ave neighs/atom = 1201.28 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 : 649281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649281 -10.258698 -10.258698 -8.3175156 -3.4837353 2.1722373 -23.641049 -10.258698 0 649300 -10.25897 -10.25897 2.4801733 7.7544236 -1.7683228 1.454419 -10.25897 0 649400 -10.259011 -10.259011 -0.12521831 -0.061853201 -0.087842138 -0.22595958 -10.259011 0 649500 -10.259012 -10.259012 -0.16512163 -0.056724795 -0.30934948 -0.1292906 -10.259012 0 649600 -10.259012 -10.259012 -0.012495636 0.0044363258 0.093475988 -0.13539922 -10.259012 0 649700 -10.259012 -10.259012 0.0018848651 0.0034620652 0.0031900516 -0.00099752148 -10.259012 0 649800 -10.259012 -10.259012 6.2125064e-05 0.00015495659 6.0262185e-05 -2.8843584e-05 -10.259012 0 649900 -10.259012 -10.259012 5.2999728e-05 8.2967258e-05 0.00012136836 -4.5336435e-05 -10.259012 0 649992 -10.259012 -10.259012 5.0086275e-09 6.628693e-07 -1.7289267e-06 1.0810833e-06 -10.259012 0 Loop time of 14.1537 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2586977338 -10.2590121255 -10.2590121255 Force two-norm initial, final = 0.0642543 9.83142e-09 Force max component initial, final = 0.0618057 4.51839e-09 Final line search alpha, max atom move = 0.5 2.2592e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 97.80 Neigh | 0.030562 | 0.030562 | 0.030562 | 0.0 | 0.22 Comm | 0.07462 | 0.07462 | 0.07462 | 0.0 | 0.53 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.2052 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649992 -10.261176 -10.261176 -4.1925481 -4.8513233 3.7283221 -11.454643 -10.261176 0 650000 -10.261228 -10.261228 0.4624899 0.42616787 0.38994752 0.5713543 -10.261228 0 650100 -10.261254 -10.261254 0.43758456 0.33703604 0.43275266 0.54296498 -10.261254 0 650200 -10.261255 -10.261255 0.088632782 0.29622309 -0.13039407 0.10006933 -10.261255 0 650300 -10.261255 -10.261255 -0.08982623 0.034176807 -0.077140866 -0.22651463 -10.261255 0 650400 -10.261255 -10.261255 -0.0011891603 5.8211045e-05 -0.00026270183 -0.0033629902 -10.261255 0 650500 -10.261255 -10.261255 -0.00024054346 0.0013112677 -0.00369351 0.0016606118 -10.261255 0 650600 -10.261255 -10.261255 -0.00023554737 0.0011839119 0.0012690649 -0.0031596189 -10.261255 0 650700 -10.261255 -10.261255 0.011054095 0.013965143 0.011772957 0.0074241846 -10.261255 0 650726 -10.261255 -10.261255 -0.00043361714 0.0014651805 -0.00051776993 -0.002248262 -10.261255 0 Loop time of 14.6594 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2611755223 -10.261255097 -10.261255097 Force two-norm initial, final = 0.0346781 7.22144e-06 Force max component initial, final = 0.0299369 5.87607e-06 Final line search alpha, max atom move = 1 5.87607e-06 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 97.88 Neigh | 0.021113 | 0.021113 | 0.021113 | 0.0 | 0.14 Comm | 0.075974 | 0.075974 | 0.075974 | 0.0 | 0.52 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.212 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139444 ave 139444 max 139444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139444 Ave neighs/atom = 1202.1 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 : 650726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650726 -10.260834 -10.260834 0.6676083 -5.7822865 5.2908436 2.4942678 -10.260834 0 650800 -10.260847 -10.260847 -0.10762049 -0.0058419549 0.19000082 -0.50702032 -10.260847 0 650900 -10.260847 -10.260847 -0.067233331 -0.0094261632 -0.1013384 -0.090935431 -10.260847 0 651000 -10.260847 -10.260847 -0.012696978 -0.00033688975 -0.079255347 0.041501301 -10.260847 0 651100 -10.260847 -10.260847 -0.0058483764 -0.0041747798 -0.0050364023 -0.008333947 -10.260847 0 651200 -10.260847 -10.260847 -0.0027024073 -0.021808406 0.0067716933 0.0069294903 -10.260847 0 651300 -10.260847 -10.260847 -0.00011353636 -0.00019264432 -8.3673873e-05 -6.4290884e-05 -10.260847 0 651400 -10.260847 -10.260847 -8.4465677e-06 -3.9234343e-05 -3.6709235e-07 1.4261733e-05 -10.260847 0 651432 -10.260847 -10.260847 1.0974433e-10 7.8522306e-09 -2.1202059e-08 1.3679061e-08 -10.260847 0 Loop time of 14.3497 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.260834279 -10.2608472904 -10.2608472904 Force two-norm initial, final = 0.0216683 5.90412e-09 Force max component initial, final = 0.0151099 1.2752e-09 Final line search alpha, max atom move = 0.5 6.37602e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.06 | 14.06 | 14.06 | 0.0 | 97.98 Neigh | 0.0044248 | 0.0044248 | 0.0044248 | 0.0 | 0.03 Comm | 0.073813 | 0.073813 | 0.073813 | 0.0 | 0.51 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.2098 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139488 ave 139488 max 139488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139488 Ave neighs/atom = 1202.48 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 : 651432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651432 -10.258117 -10.258117 5.0313248 -6.1527754 6.3756951 14.871055 -10.258117 0 651500 -10.258227 -10.258227 0.10968395 -0.32143449 0.63313849 0.017347854 -10.258227 0 651600 -10.258232 -10.258232 0.018745499 -0.018169839 0.051954934 0.022451403 -10.258232 0 651700 -10.258233 -10.258233 -0.035768196 -0.10885408 0.11531868 -0.11376919 -10.258233 0 651800 -10.258233 -10.258233 0.0004796508 -0.0018120752 -2.3957569e-05 0.0032749851 -10.258233 0 651900 -10.258233 -10.258233 -0.002592934 0.0039319464 -0.0028119192 -0.0088988293 -10.258233 0 652000 -10.258233 -10.258233 0.00036694725 0.0011061585 -0.0026259426 0.0026206258 -10.258233 0 652023 -10.258233 -10.258233 0.00017548149 -5.1876864e-06 0.001134449 -0.00060281689 -10.258233 0 Loop time of 12.2249 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2581174955 -10.2582327458 -10.2582327458 Force two-norm initial, final = 0.046118 5.6482e-06 Force max component initial, final = 0.0388609 2.96462e-06 Final line search alpha, max atom move = 1 2.96462e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.958 | 11.958 | 11.958 | 0.0 | 97.82 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 0.21 Comm | 0.062779 | 0.062779 | 0.062779 | 0.0 | 0.51 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.01 Other | | 0.1766 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139450 ave 139450 max 139450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139450 Ave neighs/atom = 1202.16 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 : 652023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652023 -10.253992 -10.253992 7.9037333 -6.0690327 6.7204742 23.059758 -10.253992 0 652100 -10.254236 -10.254236 -0.12038742 0.73241722 -0.77873537 -0.31484412 -10.254236 0 652200 -10.254245 -10.254245 0.0076728184 -0.055220941 -0.018428055 0.096667452 -10.254245 0 652300 -10.254246 -10.254246 0.020444393 0.084298124 -0.01426387 -0.0087010746 -10.254246 0 652400 -10.254247 -10.254247 -0.048242602 -0.053870543 -0.037382928 -0.053474337 -10.254247 0 652500 -10.254247 -10.254247 0.022866493 -0.0017856429 0.03566703 0.034718093 -10.254247 0 652600 -10.254247 -10.254247 -0.004512108 -0.0052555664 -0.0003884965 -0.0078922611 -10.254247 0 652700 -10.254247 -10.254247 0.01149999 0.011146043 0.010826443 0.012527482 -10.254247 0 652800 -10.254247 -10.254247 0.0011484622 0.0023973295 0.002557668 -0.0015096108 -10.254247 0 652900 -10.254247 -10.254247 -0.0018184346 -0.0014877549 -0.00097564496 -0.002991904 -10.254247 0 652947 -10.254247 -10.254247 -0.00074295687 -0.00017079937 0.00018406607 -0.0022421373 -10.254247 0 Loop time of 18.6022 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539915534 -10.2542465548 -10.2542465548 Force two-norm initial, final = 0.0661707 5.95951e-06 Force max component initial, final = 0.0602696 5.85971e-06 Final line search alpha, max atom move = 1 5.85971e-06 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.205 | 18.205 | 18.205 | 0.0 | 97.87 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 0.15 Comm | 0.096359 | 0.096359 | 0.096359 | 0.0 | 0.52 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.01 Other | | 0.2713 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139378 Ave neighs/atom = 1201.53 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 : 652947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652947 -10.249388 -10.249388 9.1583861 -5.6220584 6.4453586 26.651858 -10.249388 0 653000 -10.249703 -10.249703 -0.30532953 -1.3359564 -0.34706311 0.76703094 -10.249703 0 653100 -10.249717 -10.249717 -0.0020141328 -0.19002551 0.28626906 -0.10228595 -10.249717 0 653200 -10.249717 -10.249717 0.068846241 0.10242401 0.079770614 0.024344098 -10.249717 0 653300 -10.249717 -10.249717 2.7606243e-05 -0.0023490107 0.00059901406 0.0018328154 -10.249717 0 653400 -10.249717 -10.249717 -0.00080537267 0.00042263646 -0.00021449012 -0.0026242644 -10.249717 0 653500 -10.249717 -10.249717 -0.00024142004 -0.00031241202 -0.00018488665 -0.00022696146 -10.249717 0 653539 -10.249717 -10.249717 3.8739072e-05 9.3535818e-05 2.9868297e-05 -7.1869006e-06 -10.249717 0 Loop time of 11.9806 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2493881536 -10.249717321 -10.249717321 Force two-norm initial, final = 0.0748228 2.62026e-07 Force max component initial, final = 0.0696765 2.44647e-07 Final line search alpha, max atom move = 1 2.44647e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.71 | 11.71 | 11.71 | 0.0 | 97.74 Neigh | 0.033322 | 0.033322 | 0.033322 | 0.0 | 0.28 Comm | 0.06281 | 0.06281 | 0.06281 | 0.0 | 0.52 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139466 ave 139466 max 139466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139466 Ave neighs/atom = 1202.29 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 : 653539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653539 -10.244941 -10.244941 9.1618858 -4.9225489 5.771179 26.637027 -10.244941 0 653600 -10.245256 -10.245256 -0.27931219 -0.12250735 1.208226 -1.9236552 -10.245256 0 653700 -10.245263 -10.245263 0.20419067 0.074755686 0.20153224 0.33628408 -10.245263 0 653800 -10.245263 -10.245263 0.01552501 0.040069764 0.017109036 -0.010603771 -10.245263 0 653900 -10.245263 -10.245263 0.020442299 0.026555435 0.031378717 0.0033927453 -10.245263 0 654000 -10.245263 -10.245263 0.0048470632 -0.0011115924 0.0029035574 0.012749225 -10.245263 0 654100 -10.245263 -10.245263 -0.0021347882 -0.0029044429 -0.0044279378 0.00092801597 -10.245263 0 654200 -10.245263 -10.245263 -0.0001550069 -8.0802766e-05 -8.1737818e-05 -0.00030248011 -10.245263 0 654245 -10.245263 -10.245263 4.7274309e-09 3.3957282e-07 -3.8108054e-07 5.5690005e-08 -10.245263 0 Loop time of 14.312 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2449414805 -10.2452630812 -10.2452630812 Force two-norm initial, final = 0.0740509 1.27714e-08 Force max component initial, final = 0.0696596 2.20341e-09 Final line search alpha, max atom move = 0.5 1.1017e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 97.79 Neigh | 0.031879 | 0.031879 | 0.031879 | 0.0 | 0.22 Comm | 0.074439 | 0.074439 | 0.074439 | 0.0 | 0.52 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.2081 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139330 ave 139330 max 139330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139330 Ave neighs/atom = 1201.12 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 : 654245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654245 -10.241008 -10.241008 8.2378456 -4.1664596 4.8319722 24.048024 -10.241008 0 654300 -10.241261 -10.241261 0.084573612 -0.22431679 0.20645608 0.27158155 -10.241261 0 654400 -10.241265 -10.241265 0.027943761 -0.025158641 0.1279336 -0.018943672 -10.241265 0 654500 -10.241267 -10.241267 0.0035168204 -0.14080963 0.11629422 0.035065867 -10.241267 0 654600 -10.241269 -10.241269 -0.04541859 -0.055192717 -0.050642773 -0.03042028 -10.241269 0 654700 -10.241269 -10.241269 -0.014575824 -0.018776529 -0.013861338 -0.011089604 -10.241269 0 654800 -10.241269 -10.241269 0.00037510804 0.00038165624 -0.00011022954 0.00085389743 -10.241269 0 654900 -10.241269 -10.241269 -0.0008134565 -0.0011412726 -0.00043599214 -0.00086310477 -10.241269 0 654969 -10.241269 -10.241269 8.0002293e-05 7.2790215e-05 8.7072683e-05 8.0143982e-05 -10.241269 0 Loop time of 14.7847 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2410078057 -10.2412690183 -10.2412690183 Force two-norm initial, final = 0.0665355 3.84448e-07 Force max component initial, final = 0.0629092 2.27837e-07 Final line search alpha, max atom move = 0.5 1.13919e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 97.79 Neigh | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.22 Comm | 0.077067 | 0.077067 | 0.077067 | 0.0 | 0.52 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.2159 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139225 ave 139225 max 139225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139225 Ave neighs/atom = 1200.22 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 : 654969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654969 -10.237768 -10.237768 6.8364631 -3.337234 3.8110967 20.035527 -10.237768 0 655000 -10.237937 -10.237937 -0.45030344 0.33265315 -0.084802959 -1.5987605 -10.237937 0 655100 -10.23795 -10.23795 0.018542768 0.095866307 -0.016945648 -0.023292355 -10.23795 0 655200 -10.23795 -10.23795 0.086970124 0.084912518 0.020540174 0.15545768 -10.23795 0 655300 -10.23795 -10.23795 0.0035635093 0.028538904 -0.0056977211 -0.012150655 -10.23795 0 655400 -10.23795 -10.23795 -0.0016859053 -0.0026078759 -0.0027392286 0.00028938862 -10.23795 0 655500 -10.23795 -10.23795 -9.6212074e-07 -8.8001468e-07 -9.6859356e-07 -1.037754e-06 -10.23795 0 655600 -10.23795 -10.23795 -1.2947675e-07 -8.0548362e-08 -1.9141026e-07 -1.1647162e-07 -10.23795 0 655693 -10.23795 -10.23795 -4.3547509e-10 -4.6978328e-11 -5.3048611e-10 -7.2896082e-10 -10.23795 0 Loop time of 14.4815 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 = -10.2377675441 -10.2379497782 -10.2379497782 Force two-norm initial, final = 0.0552751 2.69793e-12 Force max component initial, final = 0.0524281 1.90747e-12 Final line search alpha, max atom move = 1 1.90747e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.172 | 14.172 | 14.172 | 0.0 | 97.86 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.16 Comm | 0.07509 | 0.07509 | 0.07509 | 0.0 | 0.52 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.2104 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139256 ave 139256 max 139256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139256 Ave neighs/atom = 1200.48 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 : 655693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655693 -10.235306 -10.235306 5.2201716 -2.4926621 2.8090721 15.344105 -10.235306 0 655700 -10.235377 -10.235377 0.39483703 -0.27455977 1.6205543 -0.16148347 -10.235377 0 655800 -10.23541 -10.23541 -0.05858148 -0.2161667 0.38856686 -0.3481446 -10.23541 0 655900 -10.235413 -10.235413 -0.07294662 -0.15329382 -0.11320005 0.04765401 -10.235413 0 656000 -10.235413 -10.235413 -0.013101848 -0.040976371 -0.046506048 0.048176875 -10.235413 0 656100 -10.235413 -10.235413 -0.00086057396 -0.012695499 -0.0033579556 0.013471732 -10.235413 0 656200 -10.235413 -10.235413 -0.001208565 -0.0017518479 -0.0018702542 -3.5926773e-06 -10.235413 0 656300 -10.235413 -10.235413 -1.8418658e-05 0.00078104475 0.00013449128 -0.000970792 -10.235413 0 656399 -10.235413 -10.235413 -4.7772303e-08 1.2562782e-05 9.3550456e-06 -2.2061145e-05 -10.235413 0 Loop time of 14.3345 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2353055068 -10.2354131261 -10.2354131261 Force two-norm initial, final = 0.0422533 1.0808e-07 Force max component initial, final = 0.040162 5.77424e-08 Final line search alpha, max atom move = 0.5 2.88712e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 97.82 Neigh | 0.027468 | 0.027468 | 0.027468 | 0.0 | 0.19 Comm | 0.074476 | 0.074476 | 0.074476 | 0.0 | 0.52 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.2094 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 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 : 656399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656399 -10.233659 -10.233659 3.5013851 -1.6410183 1.8437236 10.30145 -10.233659 0 656400 -10.233661 -10.233661 -2.1344272 -3.0432462 -2.0249211 -1.3351144 -10.233661 0 656500 -10.233706 -10.233706 -0.17649043 -0.16189725 -0.10078095 -0.26679309 -10.233706 0 656600 -10.233707 -10.233707 -0.10256669 -0.1404711 -0.14175016 -0.025478822 -10.233707 0 656700 -10.233707 -10.233707 -0.14385883 -0.1685558 -0.11833026 -0.14469043 -10.233707 0 656800 -10.233708 -10.233708 0.020307942 0.033984428 0.0085941378 0.018345259 -10.233708 0 656900 -10.233708 -10.233708 -0.00078566259 -0.0014949371 -0.00029214291 -0.00056990776 -10.233708 0 657000 -10.233708 -10.233708 8.5171452e-05 0.00030777023 -0.00029347678 0.00024122091 -10.233708 0 657100 -10.233708 -10.233708 2.8563623e-06 7.4038527e-06 4.6338458e-06 -3.4686118e-06 -10.233708 0 657110 -10.233708 -10.233708 -5.0580032e-10 1.7619347e-06 -2.2684053e-07 -1.5366116e-06 -10.233708 0 Loop time of 14.2385 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2336587663 -10.2337081062 -10.2337081062 Force two-norm initial, final = 0.0283384 7.97493e-09 Force max component initial, final = 0.0269686 4.61336e-09 Final line search alpha, max atom move = 0.5 2.30668e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 97.88 Neigh | 0.019061 | 0.019061 | 0.019061 | 0.0 | 0.13 Comm | 0.07375 | 0.07375 | 0.07375 | 0.0 | 0.52 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.2077 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139251 ave 139251 max 139251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139251 Ave neighs/atom = 1200.44 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657110 -10.232841 -10.232841 1.733802 -0.80104977 0.90062927 5.1018266 -10.232841 0 657200 -10.232854 -10.232854 0.091226833 0.098115979 0.11224879 0.063315725 -10.232854 0 657300 -10.232854 -10.232854 -0.014719283 0.014264594 -0.11488893 0.056466491 -10.232854 0 657400 -10.232854 -10.232854 -0.0034962027 0.037732593 0.030653325 -0.078874526 -10.232854 0 657500 -10.232854 -10.232854 -0.0058322535 -0.0042843654 -0.010160953 -0.0030514417 -10.232854 0 657600 -10.232854 -10.232854 0.010600159 0.015628539 0.012553252 0.0036186859 -10.232854 0 657700 -10.232854 -10.232854 -0.00036195155 -0.00065943678 -0.00010127055 -0.00032514732 -10.232854 0 657713 -10.232854 -10.232854 1.9491565e-05 1.8458831e-05 0.00046159677 -0.0004215809 -10.232854 0 Loop time of 12.1234 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.232840977 -10.2328540634 -10.2328540634 Force two-norm initial, final = 0.0140451 1.92783e-06 Force max component initial, final = 0.0133581 1.20867e-06 Final line search alpha, max atom move = 1 1.20867e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.874 | 11.874 | 11.874 | 0.0 | 97.94 Neigh | 0.0091908 | 0.0091908 | 0.0091908 | 0.0 | 0.08 Comm | 0.062328 | 0.062328 | 0.062328 | 0.0 | 0.51 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.1769 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139232 ave 139232 max 139232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139232 Ave neighs/atom = 1200.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657713 -10.232856 -10.232856 0.012638092 0.015782501 0.017281846 0.0048499287 -10.232856 0 657800 -10.232857 -10.232857 -0.0042987921 -0.031302357 0.040380422 -0.021974442 -10.232857 0 657900 -10.232857 -10.232857 -0.0058877893 -0.029108883 -0.0022470849 0.0136926 -10.232857 0 658000 -10.232857 -10.232857 -0.0020111051 -0.0013191763 -0.0028941421 -0.001819997 -10.232857 0 658094 -10.232857 -10.232857 -0.00073750299 -0.00085098209 -0.0001516984 -0.0012098285 -10.232857 0 Loop time of 7.63801 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2328557501 -10.2328567164 -10.2328567164 Force two-norm initial, final = 0.000801131 4.06828e-06 Force max component initial, final = 0.000282565 3.1679e-06 Final line search alpha, max atom move = 1 3.1679e-06 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4872 | 7.4872 | 7.4872 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038808 | 0.038808 | 0.038808 | 0.0 | 0.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Other | | 0.1114 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139215 ave 139215 max 139215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139215 Ave neighs/atom = 1200.13 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658094 -10.233703 -10.233703 -1.6643116 0.81919394 -0.86696552 -4.9451633 -10.233703 0 658100 -10.233712 -10.233712 -0.70065225 -0.86471737 -0.8561123 -0.38112709 -10.233712 0 658200 -10.233716 -10.233716 -0.24665102 -0.33295574 -0.23394567 -0.17305165 -10.233716 0 658300 -10.233716 -10.233716 -0.024972969 0.0016096209 -0.014794285 -0.061734244 -10.233716 0 658400 -10.233716 -10.233716 0.003952298 -0.00092638747 0.021250633 -0.0084673516 -10.233716 0 658500 -10.233716 -10.233716 -0.042883023 -0.030735461 -0.077788887 -0.020124721 -10.233716 0 658600 -10.233716 -10.233716 5.9185416e-05 1.0393972e-05 3.1348468e-05 0.00013581381 -10.233716 0 658687 -10.233716 -10.233716 -1.0983746e-05 7.821858e-06 8.8097539e-06 -4.9582849e-05 -10.233716 0 Loop time of 12.0626 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.233703084 -10.2337159668 -10.2337159668 Force two-norm initial, final = 0.0136303 1.35552e-07 Force max component initial, final = 0.0129488 1.29832e-07 Final line search alpha, max atom move = 1 1.29832e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 97.97 Neigh | 0.0045011 | 0.0045011 | 0.0045011 | 0.0 | 0.04 Comm | 0.062297 | 0.062297 | 0.062297 | 0.0 | 0.52 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.1766 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139250 ave 139250 max 139250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139250 Ave neighs/atom = 1200.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658687 -10.235379 -10.235379 -3.2752633 1.597551 -1.7089651 -9.7143758 -10.235379 0 658700 -10.235418 -10.235418 -0.1121736 -0.40375535 0.78613625 -0.7189017 -10.235418 0 658800 -10.235426 -10.235426 0.0095793956 0.056128335 0.36352757 -0.39091772 -10.235426 0 658900 -10.235426 -10.235426 0.031066337 0.00069258812 -0.082400811 0.17490723 -10.235426 0 659000 -10.235426 -10.235426 0.0071195018 0.0027525025 -0.029942983 0.048548986 -10.235426 0 659100 -10.235426 -10.235426 0.0060523055 0.011305962 0.0044228342 0.0024281206 -10.235426 0 659200 -10.235426 -10.235426 0.0013620969 0.0016757479 0.0024590875 -4.8544625e-05 -10.235426 0 659300 -10.235426 -10.235426 0.00061014012 0.00051440407 0.0026572758 -0.0013412595 -10.235426 0 659379 -10.235426 -10.235426 -9.7469854e-05 -0.00052886413 -2.4403869e-05 0.00026085844 -10.235426 0 Loop time of 13.9886 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2353788141 -10.2354264052 -10.2354264052 Force two-norm initial, final = 0.0267377 1.601e-06 Force max component initial, final = 0.0254351 1.3845e-06 Final line search alpha, max atom move = 1 1.3845e-06 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 97.91 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 0.10 Comm | 0.072118 | 0.072118 | 0.072118 | 0.0 | 0.52 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.01 Other | | 0.2044 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139252 ave 139252 max 139252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139252 Ave neighs/atom = 1200.45 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659379 -10.237867 -10.237867 -4.8207508 2.3142948 -2.5530343 -14.223513 -10.237867 0 659400 -10.237959 -10.237959 0.20399458 0.26560293 0.24869674 0.097684084 -10.237959 0 659500 -10.237969 -10.237969 0.095243871 0.12748779 0.083438977 0.074804841 -10.237969 0 659600 -10.237969 -10.237969 0.025541412 0.031255435 0.032046042 0.013322759 -10.237969 0 659700 -10.237969 -10.237969 -0.00037327308 -0.012908962 0.029114038 -0.017324895 -10.237969 0 659800 -10.237969 -10.237969 -0.0099320344 -0.012520857 -0.011810122 -0.0054651241 -10.237969 0 659900 -10.237969 -10.237969 0.0066711528 0.0046239277 0.0048187146 0.010570816 -10.237969 0 660000 -10.237969 -10.237969 -0.00016372073 7.4302637e-05 3.1074818e-05 -0.00059653965 -10.237969 0 660014 -10.237969 -10.237969 -0.00017618451 -0.00025638958 -0.00023787126 -3.4292697e-05 -10.237969 0 Loop time of 12.5528 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2378665816 -10.2379688154 -10.2379688154 Force two-norm initial, final = 0.039146 9.2721e-07 Force max component initial, final = 0.0372364 6.71056e-07 Final line search alpha, max atom move = 1 6.71056e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.278 | 12.278 | 12.278 | 0.0 | 97.81 Neigh | 0.024422 | 0.024422 | 0.024422 | 0.0 | 0.19 Comm | 0.065889 | 0.065889 | 0.065889 | 0.0 | 0.52 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.1835 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 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 : 660014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660014 -10.241123 -10.241123 -6.2016827 3.0068134 -3.3896993 -18.222162 -10.241123 0 660100 -10.241293 -10.241293 -0.014498667 0.01781387 -0.038596267 -0.022713603 -10.241293 0 660200 -10.241293 -10.241293 -0.049236386 -0.049994263 -0.066862456 -0.030852438 -10.241293 0 660300 -10.241293 -10.241293 -0.0063555887 -0.019941348 0.00041451303 0.00046006881 -10.241293 0 660400 -10.241293 -10.241293 -4.1554168e-05 -0.00047845015 -8.9817624e-05 0.00044360527 -10.241293 0 660500 -10.241293 -10.241293 1.2443609e-08 -8.2815671e-07 6.9657678e-07 1.6891076e-07 -10.241293 0 660502 -10.241293 -10.241293 5.8791986e-09 8.0180779e-09 5.3713138e-09 4.248204e-09 -10.241293 0 Loop time of 9.79656 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2411227775 -10.2412934088 -10.2412934088 Force two-norm initial, final = 0.0502192 7.58179e-10 Force max component initial, final = 0.0476952 1.91117e-10 Final line search alpha, max atom move = 0.5 9.55587e-11 Iterations, force evaluations = 488 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5608 | 9.5608 | 9.5608 | 0.0 | 97.59 Neigh | 0.041094 | 0.041094 | 0.041094 | 0.0 | 0.42 Comm | 0.052019 | 0.052019 | 0.052019 | 0.0 | 0.53 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.01 Other | | 0.1418 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139375 ave 139375 max 139375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139375 Ave neighs/atom = 1201.51 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 : 660502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660502 -10.245051 -10.245051 -7.316212 3.6828084 -4.1965293 -21.434915 -10.245051 0 660600 -10.245287 -10.245287 -0.45447476 -0.15535809 -0.098245339 -1.1098209 -10.245287 0 660700 -10.245291 -10.245291 0.10543177 0.36299654 0.030410057 -0.077111273 -10.245291 0 660800 -10.245292 -10.245292 0.10193313 -0.058510924 0.29211204 0.072198282 -10.245292 0 660900 -10.245292 -10.245292 -0.010545982 -0.013064059 -0.058197498 0.03962361 -10.245292 0 661000 -10.245292 -10.245292 -0.00046547162 -0.0034630782 -0.0033208248 0.0053874882 -10.245292 0 661100 -10.245292 -10.245292 -4.3818805e-05 0.00038363232 -0.00080802357 0.00029293484 -10.245292 0 661200 -10.245292 -10.245292 -0.00047227648 -0.00063527363 -0.00062901927 -0.00015253654 -10.245292 0 661225 -10.245292 -10.245292 7.8500376e-05 7.9992484e-05 7.8752591e-05 7.6756053e-05 -10.245292 0 Loop time of 14.546 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2450511998 -10.2452924034 -10.2452924034 Force two-norm initial, final = 0.0592365 4.35827e-07 Force max component initial, final = 0.0560902 2.09242e-07 Final line search alpha, max atom move = 0.5 1.04621e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 97.71 Neigh | 0.044124 | 0.044124 | 0.044124 | 0.0 | 0.30 Comm | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.53 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.01 Other | | 0.2117 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139424 ave 139424 max 139424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139424 Ave neighs/atom = 1201.93 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 : 661225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661225 -10.249456 -10.249456 -8.050088 4.2987118 -4.9649743 -23.484002 -10.249456 0 661300 -10.249749 -10.249749 -0.080470716 -0.11198701 -0.17995916 0.050534022 -10.249749 0 661400 -10.24975 -10.24975 -0.0050559219 -0.056560456 0.035988411 0.0054042792 -10.24975 0 661500 -10.249751 -10.249751 0.063267336 0.08913628 0.060500447 0.040165282 -10.249751 0 661600 -10.249751 -10.249751 0.0022004938 -0.031467295 0.026797494 0.011271283 -10.249751 0 661700 -10.249751 -10.249751 -0.0019842902 -0.0001744478 -0.0042491583 -0.0015292646 -10.249751 0 661800 -10.249751 -10.249751 -0.0028219661 -0.002856919 0.0014095034 -0.0070184826 -10.249751 0 661900 -10.249751 -10.249751 0.00026928035 0.0015725866 -0.00061671172 -0.00014803383 -10.249751 0 662000 -10.249751 -10.249751 6.1835005e-07 8.5383927e-06 -7.3022227e-06 6.1888016e-07 -10.249751 0 662100 -10.249751 -10.249751 1.9984874e-06 7.7468479e-06 -3.6333538e-06 1.881968e-06 -10.249751 0 662200 -10.249751 -10.249751 2.9799992e-08 6.6356052e-08 -8.1021913e-10 2.3854143e-08 -10.249751 0 662201 -10.249751 -10.249751 4.2180226e-08 -4.25146e-08 5.134711e-08 1.1770817e-07 -10.249751 0 Loop time of 19.6373 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 = -10.2494561894 -10.2497505765 -10.2497505765 Force two-norm initial, final = 0.0651978 3.54327e-10 Force max component initial, final = 0.061434 3.07939e-10 Final line search alpha, max atom move = 1 3.07939e-10 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.215 | 19.215 | 19.215 | 0.0 | 97.85 Neigh | 0.033302 | 0.033302 | 0.033302 | 0.0 | 0.17 Comm | 0.102 | 0.102 | 0.102 | 0.0 | 0.52 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.2856 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662201 -10.25398 -10.25398 -8.0776992 4.8619228 -5.5664452 -23.528575 -10.25398 0 662300 -10.254279 -10.254279 0.26856293 0.16827061 0.16920321 0.46821497 -10.254279 0 662400 -10.25428 -10.25428 0.052240886 0.0044629114 0.096729627 0.05553012 -10.25428 0 662500 -10.25428 -10.25428 0.088991247 0.11289565 0.13695517 0.01712292 -10.25428 0 662600 -10.254281 -10.254281 0.034352027 0.11791027 0.076482043 -0.091336231 -10.254281 0 662700 -10.254281 -10.254281 0.0019612159 0.030386311 -0.013621292 -0.010881371 -10.254281 0 662800 -10.254281 -10.254281 0.032992915 0.042270878 0.018771475 0.037936392 -10.254281 0 662900 -10.254281 -10.254281 0.0042417242 0.0054396192 0.0010368975 0.0062486559 -10.254281 0 663000 -10.254281 -10.254281 0.00015591709 0.00041640057 -0.00016378052 0.00021513121 -10.254281 0 663100 -10.254281 -10.254281 -0.00021009601 -0.00011529236 -0.00032788079 -0.00018711487 -10.254281 0 663200 -10.254281 -10.254281 3.9923511e-07 -1.4463232e-07 1.3982701e-06 -5.5932394e-08 -10.254281 0 663263 -10.254281 -10.254281 -1.8626706e-10 5.4943113e-10 -1.3168344e-09 2.0860207e-10 -10.254281 0 Loop time of 21.4928 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2539803174 -10.254281333 -10.254281333 Force two-norm initial, final = 0.0659191 1.43551e-10 Force max component initial, final = 0.0615309 3.74053e-11 Final line search alpha, max atom move = 0.5 1.87027e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 97.75 Neigh | 0.058729 | 0.058729 | 0.058729 | 0.0 | 0.27 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.52 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Other | | 0.3115 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139518 ave 139518 max 139518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139518 Ave neighs/atom = 1202.74 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 : 663263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663263 -10.258032 -10.258032 -7.0670873 5.3742468 -5.9264523 -20.649057 -10.258032 0 663300 -10.258252 -10.258252 0.22869539 0.36686872 0.11397986 0.20523758 -10.258252 0 663400 -10.258266 -10.258266 0.2283039 0.33827866 0.13117049 0.21546254 -10.258266 0 663500 -10.258267 -10.258267 -0.27490925 -0.19416026 -0.60331755 -0.027249939 -10.258267 0 663600 -10.258267 -10.258267 -0.0071776632 -0.01898159 0.024994341 -0.027545741 -10.258267 0 663700 -10.258267 -10.258267 0.0044823727 0.0041744409 0.0045672865 0.0047053908 -10.258267 0 663800 -10.258267 -10.258267 5.6249411e-05 -0.00036521604 -0.00017368949 0.00070765376 -10.258267 0 663801 -10.258267 -10.258267 0.00013011305 0.00029934208 0.00021463631 -0.00012363924 -10.258267 0 Loop time of 10.8142 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 = -10.258032063 -10.2582673713 -10.2582673713 Force two-norm initial, final = 0.0591413 1.6251e-06 Force max component initial, final = 0.0539835 7.82226e-07 Final line search alpha, max atom move = 1 7.82226e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 97.63 Neigh | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.36 Comm | 0.057548 | 0.057548 | 0.057548 | 0.0 | 0.53 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.01 Other | | 0.1585 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 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 : 663801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663801 -10.26077 -10.26077 -4.6432938 5.6810763 -5.8697522 -13.741206 -10.26077 0 663900 -10.260876 -10.260876 -0.076041861 0.17432679 -0.45127658 0.048824203 -10.260876 0 664000 -10.260878 -10.260878 -0.18950198 -0.15325744 -0.35216278 -0.063085718 -10.260878 0 664100 -10.260878 -10.260878 0.054398761 0.14836146 -0.010853639 0.025688464 -10.260878 0 664200 -10.260878 -10.260878 -0.0019622386 -0.0015742298 -0.018444106 0.01413162 -10.260878 0 664300 -10.260878 -10.260878 -0.0065529869 -0.0083995449 0.0040499823 -0.015309398 -10.260878 0 664400 -10.260878 -10.260878 0.0031240969 0.0090825882 0.0073637358 -0.0070740332 -10.260878 0 664500 -10.260878 -10.260878 -1.9979072e-05 -0.0001207013 -0.00013321026 0.00019397435 -10.260878 0 664506 -10.260878 -10.260878 -5.0764066e-06 4.4226172e-05 -2.1460636e-05 -3.7994756e-05 -10.260878 0 Loop time of 14.3276 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2607698662 -10.2608782846 -10.2608782846 Force two-norm initial, final = 0.0425835 2.14603e-07 Force max component initial, final = 0.0359145 1.15549e-07 Final line search alpha, max atom move = 0.5 5.77747e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 97.86 Neigh | 0.022339 | 0.022339 | 0.022339 | 0.0 | 0.16 Comm | 0.074168 | 0.074168 | 0.074168 | 0.0 | 0.52 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.2092 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139410 ave 139410 max 139410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139410 Ave neighs/atom = 1201.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664506 -10.261267 -10.261267 -0.65373868 5.6500579 -5.2060235 -2.4052504 -10.261267 0 664600 -10.261279 -10.261279 -0.11266636 -0.17178061 -0.173441 0.0072225192 -10.261279 0 664700 -10.261279 -10.261279 -0.0070678307 0.10657102 0.11591956 -0.24369407 -10.261279 0 664800 -10.261279 -10.261279 0.083468784 0.037267991 0.0294219 0.18371646 -10.261279 0 664900 -10.261279 -10.261279 -0.00062234163 0.0021156153 -0.011496636 0.0075139953 -10.261279 0 665000 -10.261279 -10.261279 0.0052331085 0.012803135 0.030429181 -0.02753299 -10.261279 0 665100 -10.261279 -10.261279 1.1105147e-05 -0.00013821792 -0.00017226999 0.00034380336 -10.261279 0 665200 -10.261279 -10.261279 6.0139729e-07 4.343037e-06 1.3042748e-06 -3.8431199e-06 -10.261279 0 665300 -10.261279 -10.261279 -5.749642e-07 6.1284762e-07 -2.3399364e-07 -2.1037466e-06 -10.261279 0 665400 -10.261279 -10.261279 -6.0138032e-07 -2.2399711e-07 -9.3394472e-07 -6.4619913e-07 -10.261279 0 665500 -10.261279 -10.261279 -1.1338111e-08 2.6220314e-08 -7.5394578e-08 1.5159931e-08 -10.261279 0 665584 -10.261279 -10.261279 -1.0136312e-09 -2.5603781e-09 -5.980615e-10 1.1754581e-10 -10.261279 0 Loop time of 21.7179 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2612666063 -10.2612792883 -10.2612792883 Force two-norm initial, final = 0.0212035 1.04666e-11 Force max component initial, final = 0.0147647 6.68963e-12 Final line search alpha, max atom move = 0.5 3.34481e-12 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.284 | 21.284 | 21.284 | 0.0 | 98.00 Neigh | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.02 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.51 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.3161 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139407 ave 139407 max 139407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139407 Ave neighs/atom = 1201.78 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 : 665584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665584 -10.258943 -10.258943 4.4593004 5.1290853 -4.0001689 12.248985 -10.258943 0 665600 -10.259017 -10.259017 1.3298504 0.91565374 4.5865671 -1.5126695 -10.259017 0 665700 -10.259026 -10.259026 0.10386174 -0.49142983 0.57541585 0.22759921 -10.259026 0 665800 -10.259027 -10.259027 0.02264678 0.040211473 -0.1249279 0.15265677 -10.259027 0 665900 -10.259027 -10.259027 -0.0061803374 0.034939922 0.0109949 -0.064475834 -10.259027 0 666000 -10.259027 -10.259027 0.005680287 0.0072375069 0.0060239371 0.0037794171 -10.259027 0 666100 -10.259027 -10.259027 5.5475593e-05 0.00021856831 -1.9712367e-05 -3.2429166e-05 -10.259027 0 666178 -10.259027 -10.259027 2.7633251e-05 2.3337246e-05 -8.3044569e-05 0.00014260708 -10.259027 0 Loop time of 11.9652 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 = -10.2589432628 -10.2590274745 -10.2590274745 Force two-norm initial, final = 0.037052 4.54327e-07 Force max component initial, final = 0.0320083 3.72639e-07 Final line search alpha, max atom move = 1 3.72639e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 97.85 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 0.16 Comm | 0.06227 | 0.06227 | 0.06227 | 0.0 | 0.52 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.01 Other | | 0.1747 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 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 : 666178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666178 -10.254015 -10.254015 9.4617797 3.9781288 -2.5057011 26.912911 -10.254015 0 666200 -10.254318 -10.254318 0.045497121 0.31129042 0.33580126 -0.51060032 -10.254318 0 666300 -10.254361 -10.254361 0.098138765 0.044954775 0.0060736042 0.24338792 -10.254361 0 666400 -10.254361 -10.254361 0.16335586 0.19154539 0.29585711 0.0026650883 -10.254361 0 666500 -10.254361 -10.254361 -0.005254021 0.0074152473 -0.0091316675 -0.014045643 -10.254361 0 666600 -10.254361 -10.254361 0.0011961206 0.0011666414 0.00234108 8.0640531e-05 -10.254361 0 666700 -10.254361 -10.254361 0.00052707303 0.00013196923 0.00030632367 0.0011429262 -10.254361 0 666800 -10.254361 -10.254361 -2.9339298e-05 -4.7240711e-05 -0.0004174686 0.00037669141 -10.254361 0 666845 -10.254361 -10.254361 7.573562e-05 0.00011963807 5.1198761e-05 5.6370025e-05 -10.254361 0 Loop time of 13.4502 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2540151189 -10.2543613457 -10.2543613457 Force two-norm initial, final = 0.0731803 4.35227e-07 Force max component initial, final = 0.0703376 3.12785e-07 Final line search alpha, max atom move = 1 3.12785e-07 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 97.75 Neigh | 0.032028 | 0.032028 | 0.032028 | 0.0 | 0.24 Comm | 0.071213 | 0.071213 | 0.071213 | 0.0 | 0.53 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.1978 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139293 ave 139293 max 139293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139293 Ave neighs/atom = 1200.8 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 : 666845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666845 -10.247412 -10.247412 13.154457 2.4339335 -1.0657726 38.09521 -10.247412 0 666900 -10.248038 -10.248038 1.3566444 1.4269761 3.589599 -0.94664188 -10.248038 0 667000 -10.248055 -10.248055 0.61438641 0.48682079 0.53028162 0.82605683 -10.248055 0 667100 -10.248058 -10.248058 -0.37197349 -0.19148127 -0.32086583 -0.60357337 -10.248058 0 667200 -10.24806 -10.24806 -0.015803039 -0.010649315 -0.056590734 0.019830933 -10.24806 0 667300 -10.248062 -10.248062 0.018309308 0.044421034 0.016887006 -0.006380116 -10.248062 0 667400 -10.248062 -10.248062 7.2888456e-06 -0.00089146757 0.0090581106 -0.0081447765 -10.248062 0 667500 -10.248062 -10.248062 0.00090292924 0.0012882217 -0.005305273 0.006725839 -10.248062 0 667600 -10.248062 -10.248062 0.006874476 0.0032303943 0.010904642 0.0064883913 -10.248062 0 667700 -10.248062 -10.248062 0.00046604816 0.0004685636 0.00041672166 0.00051285921 -10.248062 0 667800 -10.248062 -10.248062 3.8693613e-05 1.5748916e-05 -2.4974823e-05 0.00012530674 -10.248062 0 667900 -10.248062 -10.248062 2.07633e-07 -2.3538321e-05 -1.9130884e-05 4.3292104e-05 -10.248062 0 668000 -10.248062 -10.248062 1.4123618e-06 2.396898e-06 1.6147063e-06 2.2548116e-07 -10.248062 0 668100 -10.248062 -10.248062 5.5280094e-07 -3.0303078e-07 8.4190448e-07 1.1195291e-06 -10.248062 0 668200 -10.248062 -10.248062 4.2142366e-08 8.197894e-08 4.3141261e-08 1.3068961e-09 -10.248062 0 668253 -10.248062 -10.248062 1.022941e-09 -3.2664402e-10 2.4863524e-09 9.0911464e-10 -10.248062 0 Loop time of 28.3869 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2474116462 -10.2480616936 -10.2480616936 Force two-norm initial, final = 0.102302 1.3041e-10 Force max component initial, final = 0.099594 2.26734e-11 Final line search alpha, max atom move = 0.5 1.13367e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.768 | 27.768 | 27.768 | 0.0 | 97.82 Neigh | 0.053327 | 0.053327 | 0.053327 | 0.0 | 0.19 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.52 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.01 Other | | 0.415 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139250 ave 139250 max 139250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139250 Ave neighs/atom = 1200.43 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 : 668253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668253 -10.240198 -10.240198 14.98406 0.78329182 -0.044421587 44.213308 -10.240198 0 668300 -10.241003 -10.241003 -1.0828798 -0.72931429 -1.1717335 -1.3475915 -10.241003 0 668400 -10.241035 -10.241035 0.052917135 -0.02062318 -0.077193743 0.25656833 -10.241035 0 668500 -10.241035 -10.241035 0.0080273946 0.16035967 -0.11387471 -0.022402773 -10.241035 0 668600 -10.241036 -10.241036 -0.0023274897 0.072060226 -0.10295507 0.023912377 -10.241036 0 668700 -10.241036 -10.241036 0.0095852468 -0.0025102201 0.0077699024 0.023496058 -10.241036 0 668800 -10.241036 -10.241036 0.0068094866 0.0071875952 0.0086835134 0.0045573513 -10.241036 0 668900 -10.241036 -10.241036 9.4527288e-06 8.0465337e-05 9.0751792e-05 -0.00014285894 -10.241036 0 668959 -10.241036 -10.241036 -9.8787914e-12 8.1541657e-09 -3.6959594e-09 -4.4878427e-09 -10.241036 0 Loop time of 14.3497 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2401978099 -10.2410358818 -10.2410358818 Force two-norm initial, final = 0.118443 4.03456e-09 Force max component initial, final = 0.11564 8.82583e-10 Final line search alpha, max atom move = 0.5 4.41292e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 97.53 Neigh | 0.066517 | 0.066517 | 0.066517 | 0.0 | 0.46 Comm | 0.076839 | 0.076839 | 0.076839 | 0.0 | 0.54 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.2093 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 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 : 668959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668959 -10.233138 -10.233138 15.199697 -0.56153411 0.56697877 45.593647 -10.233138 0 669000 -10.233967 -10.233967 -0.5451228 -0.62673268 0.13007114 -1.1387069 -10.233967 0 669100 -10.234006 -10.234006 0.22436353 0.040547848 0.22761943 0.4049233 -10.234006 0 669200 -10.234007 -10.234007 0.0030568261 0.00066260679 0.023367345 -0.014859474 -10.234007 0 669300 -10.234007 -10.234007 -0.0094322452 -0.013927943 -0.011777811 -0.0025909817 -10.234007 0 669400 -10.234007 -10.234007 -0.014408855 -0.020356179 -0.023407166 0.00053677977 -10.234007 0 669500 -10.234007 -10.234007 -0.00077789728 0.0038935544 0.0046074874 -0.010834734 -10.234007 0 669600 -10.234007 -10.234007 0.0030020655 0.0047265698 0.0049087915 -0.00062916469 -10.234007 0 669700 -10.234007 -10.234007 -0.00024065278 -0.00034025845 -0.00014172666 -0.00023997323 -10.234007 0 669800 -10.234007 -10.234007 -5.4046929e-05 -8.3760285e-05 -2.7215835e-05 -5.1164667e-05 -10.234007 0 669900 -10.234007 -10.234007 -5.2307202e-05 -8.5218823e-05 -2.0591893e-05 -5.111089e-05 -10.234007 0 670000 -10.234007 -10.234007 -2.250761e-05 -3.4542868e-05 -9.5099508e-06 -2.347001e-05 -10.234007 0 670014 -10.234007 -10.234007 -9.0494784e-08 -6.0702085e-07 3.2005143e-07 1.5485072e-08 -10.234007 0 Loop time of 21.3531 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2331379515 -10.2340068777 -10.2340068777 Force two-norm initial, final = 0.122123 4.61205e-09 Force max component initial, final = 0.119311 1.58952e-09 Final line search alpha, max atom move = 0.5 7.94758e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 97.65 Neigh | 0.074891 | 0.074891 | 0.074891 | 0.0 | 0.35 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.53 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.3114 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138933 ave 138933 max 138933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138933 Ave neighs/atom = 1197.7 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 : 670014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670014 -10.226647 -10.226647 14.351937 -1.5193386 0.87022108 43.704928 -10.226647 0 670100 -10.227431 -10.227431 0.021452278 0.002250188 0.01892658 0.043180066 -10.227431 0 670200 -10.227432 -10.227432 -0.036941908 -0.080354751 0.089746912 -0.12021788 -10.227432 0 670300 -10.227433 -10.227433 -0.053435047 -0.050742671 -0.061188251 -0.04837422 -10.227433 0 670400 -10.227433 -10.227433 -0.01996548 -0.068453542 0.072114709 -0.063557608 -10.227433 0 670500 -10.227433 -10.227433 -0.019287194 -0.037960904 0.014538305 -0.034438984 -10.227433 0 670600 -10.227433 -10.227433 -0.001762141 -0.0032988743 0.005127111 -0.0071146596 -10.227433 0 670700 -10.227433 -10.227433 4.8842064e-05 0.00013933185 0.00049119987 -0.00048400553 -10.227433 0 670720 -10.227433 -10.227433 -9.2925495e-08 2.2195897e-06 -1.2976647e-06 -1.2007014e-06 -10.227433 0 Loop time of 14.2289 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2266468757 -10.2274332174 -10.2274332174 Force two-norm initial, final = 0.117117 1.84229e-07 Force max component initial, final = 0.11443 4.51515e-08 Final line search alpha, max atom move = 0.5 2.25757e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.894 | 13.894 | 13.894 | 0.0 | 97.65 Neigh | 0.051432 | 0.051432 | 0.051432 | 0.0 | 0.36 Comm | 0.075203 | 0.075203 | 0.075203 | 0.0 | 0.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.2066 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 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 : 670720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670720 -10.225566 -10.225566 3.6871569 0.87999747 -1.1607179 11.342191 -10.225566 0 670800 -10.225624 -10.225624 0.096417398 -0.11965861 0.16047028 0.24844052 -10.225624 0 670900 -10.225624 -10.225624 -0.055405437 -0.045589332 -0.047207545 -0.073419435 -10.225624 0 671000 -10.225624 -10.225624 0.0047397041 0.010249873 0.0024969399 0.0014722993 -10.225624 0 671100 -10.225624 -10.225624 0.00054912912 -0.00026863911 0.0015163591 0.00039966737 -10.225624 0 671113 -10.225624 -10.225624 -0.00039708766 -0.00022797651 -9.7819401e-05 -0.00086546705 -10.225624 0 Loop time of 7.85871 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2255664026 -10.2256243329 -10.2256243329 Force two-norm initial, final = 0.0306087 2.76518e-06 Force max component initial, final = 0.0297122 2.26718e-06 Final line search alpha, max atom move = 1 2.26718e-06 Iterations, force evaluations = 393 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6886 | 7.6886 | 7.6886 | 0.0 | 97.83 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 0.17 Comm | 0.041019 | 0.041019 | 0.041019 | 0.0 | 0.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Other | | 0.1149 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 1197.63 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 : 671113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671113 -10.219077 -10.219077 12.97175 -1.9384472 0.67298259 40.180715 -10.219077 0 671200 -10.219735 -10.219735 -1.805365 -1.3877668 -2.4287936 -1.5995347 -10.219735 0 671300 -10.219736 -10.219736 -0.0091367704 -0.017509242 -0.0096555652 -0.00024550433 -10.219736 0 671400 -10.219736 -10.219736 0.0026933021 0.0031526097 0.0026129458 0.0023143509 -10.219736 0 671500 -10.219736 -10.219736 -0.0021948252 -0.0036161874 -0.001106921 -0.0018613672 -10.219736 0 671581 -10.219736 -10.219736 0.00058982149 0.0010860796 0.0005107384 0.00017264644 -10.219736 0 Loop time of 9.44585 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2190773817 -10.2197363957 -10.2197363957 Force two-norm initial, final = 0.107717 3.29255e-06 Force max component initial, final = 0.105274 2.84718e-06 Final line search alpha, max atom move = 1 2.84718e-06 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2297 | 9.2297 | 9.2297 | 0.0 | 97.71 Neigh | 0.027487 | 0.027487 | 0.027487 | 0.0 | 0.29 Comm | 0.049752 | 0.049752 | 0.049752 | 0.0 | 0.53 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Other | | 0.1381 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 671581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671581 -10.214187 -10.214187 11.140777 -2.1557451 0.67922258 34.898853 -10.214187 0 671600 -10.214612 -10.214612 -0.99291392 -2.6090612 1.2865271 -1.6562077 -10.214612 0 671700 -10.214685 -10.214685 0.039912488 0.1229618 -0.023216626 0.019992291 -10.214685 0 671800 -10.214686 -10.214686 0.049301846 -0.026155335 0.0082753817 0.16578549 -10.214686 0 671900 -10.214686 -10.214686 0.068704711 -0.026236232 -0.027581338 0.2599317 -10.214686 0 672000 -10.214686 -10.214686 0.0042783642 0.0058114154 -0.0050530122 0.012076689 -10.214686 0 672100 -10.214686 -10.214686 -0.0025304078 -0.0054493507 -0.0033022962 0.0011604234 -10.214686 0 672200 -10.214686 -10.214686 -0.0027735781 -0.0028555128 -0.0022212946 -0.0032439271 -10.214686 0 672287 -10.214686 -10.214686 1.3230885e-08 2.9908411e-07 -4.9331723e-07 2.3392577e-07 -10.214686 0 Loop time of 14.358 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2141868548 -10.2146863586 -10.2146863586 Force two-norm initial, final = 0.0936272 6.83796e-08 Force max component initial, final = 0.091481 1.57566e-08 Final line search alpha, max atom move = 0.5 7.87828e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 97.65 Neigh | 0.050647 | 0.050647 | 0.050647 | 0.0 | 0.35 Comm | 0.076056 | 0.076056 | 0.076056 | 0.0 | 0.53 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.2089 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672287 -10.210129 -10.210129 9.2732875 -2.1369223 0.63157975 29.325205 -10.210129 0 672300 -10.210413 -10.210413 -0.64668584 -0.56273108 -0.27997278 -1.0973536 -10.210413 0 672400 -10.210481 -10.210481 -0.022026318 -0.036399449 -0.49727222 0.46759271 -10.210481 0 672500 -10.210484 -10.210484 0.22767601 0.12799013 0.20385526 0.35118264 -10.210484 0 672600 -10.210484 -10.210484 0.010515554 -0.00018035158 0.075138106 -0.043411093 -10.210484 0 672700 -10.210484 -10.210484 -0.037868883 -0.094678259 -0.041529055 0.022600664 -10.210484 0 672800 -10.210484 -10.210484 -0.002335612 -0.00031519728 -0.00080425761 -0.0058873812 -10.210484 0 672900 -10.210484 -10.210484 -0.0027049818 -0.0020302276 -0.0021451471 -0.0039395707 -10.210484 0 673000 -10.210484 -10.210484 6.3947085e-06 -0.00022459279 3.006092e-05 0.000213716 -10.210484 0 673100 -10.210484 -10.210484 0.00064165316 0.0005372974 0.00091976017 0.00046790193 -10.210484 0 673200 -10.210484 -10.210484 -9.3466929e-06 -1.0959284e-05 -7.2702243e-06 -9.8105703e-06 -10.210484 0 673212 -10.210484 -10.210484 -1.6458949e-05 -4.0078471e-05 -4.8388256e-05 3.9089879e-05 -10.210484 0 Loop time of 18.6333 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2101288058 -10.2104840785 -10.2104840785 Force two-norm initial, final = 0.078731 1.94657e-07 Force max component initial, final = 0.076905 1.26941e-07 Final line search alpha, max atom move = 1 1.26941e-07 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 97.77 Neigh | 0.04061 | 0.04061 | 0.04061 | 0.0 | 0.22 Comm | 0.098988 | 0.098988 | 0.098988 | 0.0 | 0.53 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.01 Other | | 0.274 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138984 ave 138984 max 138984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138984 Ave neighs/atom = 1198.14 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 : 673212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673212 -10.206874 -10.206874 7.4207338 -1.9219157 0.52645047 23.657667 -10.206874 0 673300 -10.207101 -10.207101 0.21972449 0.57031567 0.21550016 -0.12664237 -10.207101 0 673400 -10.207105 -10.207105 -0.068012941 -0.021750511 0.40369344 -0.58598176 -10.207105 0 673500 -10.207107 -10.207107 -0.15191667 -0.0044942865 -0.17508763 -0.27616811 -10.207107 0 673600 -10.207108 -10.207108 0.025445451 0.017397568 0.029299183 0.029639602 -10.207108 0 673700 -10.207108 -10.207108 0.035333149 -0.014114929 0.0678938 0.052220575 -10.207108 0 673800 -10.207108 -10.207108 0.0034778568 0.003793407 0.004382593 0.0022575704 -10.207108 0 673833 -10.207108 -10.207108 0.0013183635 0.0015544632 0.0014988819 0.00090174528 -10.207108 0 Loop time of 12.4703 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2068740253 -10.2071083494 -10.2071083494 Force two-norm initial, final = 0.0635587 7.22501e-06 Force max component initial, final = 0.0620657 4.07954e-06 Final line search alpha, max atom move = 1 4.07954e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 97.90 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 0.11 Comm | 0.064801 | 0.064801 | 0.064801 | 0.0 | 0.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.1826 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138796 ave 138796 max 138796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138796 Ave neighs/atom = 1196.52 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673833 -10.204388 -10.204388 5.6432216 -1.5981185 0.40601684 18.121766 -10.204388 0 673900 -10.204525 -10.204525 0.053178984 0.035556923 0.047734539 0.07624549 -10.204525 0 674000 -10.204528 -10.204528 0.033031073 0.0065384862 0.037400937 0.055153797 -10.204528 0 674100 -10.204528 -10.204528 -0.016828267 -0.023204232 -0.018485299 -0.0087952696 -10.204528 0 674200 -10.204528 -10.204528 0.0053133079 -0.010546015 0.011478241 0.015007698 -10.204528 0 674300 -10.204528 -10.204528 -0.0030140309 -0.0030844025 -0.0028424757 -0.0031152145 -10.204528 0 674361 -10.204528 -10.204528 -6.3893431e-05 -0.00010917723 -3.9998167e-05 -4.2504897e-05 -10.204528 0 Loop time of 10.6259 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 = -10.2043881578 -10.2045276224 -10.2045276224 Force two-norm initial, final = 0.0487153 4.29193e-07 Force max component initial, final = 0.0475573 2.86593e-07 Final line search alpha, max atom move = 1 2.86593e-07 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.78 Neigh | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.25 Comm | 0.055408 | 0.055408 | 0.055408 | 0.0 | 0.52 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1539 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 674361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674361 -10.20264 -10.20264 3.9444639 -1.1677217 0.28662762 12.714486 -10.20264 0 674400 -10.202707 -10.202707 -0.05339485 -0.094348967 0.039515706 -0.10535129 -10.202707 0 674500 -10.202711 -10.202711 0.0052435902 0.012923297 0.0032590809 -0.00045160708 -10.202711 0 674600 -10.202711 -10.202711 0.0023920742 -0.0011148298 0.0049128033 0.0033782491 -10.202711 0 674651 -10.202711 -10.202711 -0.00034898304 -0.00078216413 -0.00020490436 -5.9880619e-05 -10.202711 0 Loop time of 5.86267 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2026403302 -10.2027105502 -10.2027105502 Force two-norm initial, final = 0.0341961 2.18965e-06 Force max component initial, final = 0.0333751 2.05355e-06 Final line search alpha, max atom move = 1 2.05355e-06 Iterations, force evaluations = 290 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7285 | 5.7285 | 5.7285 | 0.0 | 97.71 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 0.30 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 0.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Other | | 0.08516 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138874 ave 138874 max 138874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138874 Ave neighs/atom = 1197.19 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 : 674651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674651 -10.201607 -10.201607 2.3101953 -0.7097871 0.15921931 7.4811537 -10.201607 0 674700 -10.201631 -10.201631 -0.2875055 0.042813793 0.32272928 -1.2280596 -10.201631 0 674800 -10.201632 -10.201632 -0.00253741 0.010529143 -0.013625387 -0.004515986 -10.201632 0 674900 -10.201632 -10.201632 -0.0046064361 -0.035750927 0.013361376 0.0085702425 -10.201632 0 675000 -10.201632 -10.201632 -0.00016525022 0.00010769951 -0.00018760138 -0.00041584877 -10.201632 0 675006 -10.201632 -10.201632 6.0582766e-07 -7.8910797e-06 -1.7558157e-06 1.1464378e-05 -10.201632 0 Loop time of 7.10171 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2016069378 -10.2016322926 -10.2016322926 Force two-norm initial, final = 0.0201369 5.95026e-07 Force max component initial, final = 0.0196413 1.38108e-07 Final line search alpha, max atom move = 0.5 6.90541e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.946 | 6.946 | 6.946 | 0.0 | 97.81 Neigh | 0.01431 | 0.01431 | 0.01431 | 0.0 | 0.20 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.52 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.01 Other | | 0.1038 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 675006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675006 -10.201274 -10.201274 0.75021094 -0.22048669 0.033189767 2.4379297 -10.201274 0 675100 -10.201277 -10.201277 0.02375802 0.031047486 0.053419589 -0.013193013 -10.201277 0 675200 -10.201277 -10.201277 0.030090825 0.063565202 0.0035627635 0.02314451 -10.201277 0 675300 -10.201277 -10.201277 0.0079014451 -0.023954761 0.020696056 0.026963041 -10.201277 0 675400 -10.201277 -10.201277 -0.00064713005 0.0011860397 -0.00068558576 -0.002441844 -10.201277 0 675500 -10.201277 -10.201277 -2.9583625e-05 2.0161019e-05 -1.4004968e-05 -9.4906926e-05 -10.201277 0 675600 -10.201277 -10.201277 3.2640443e-07 2.5400132e-06 -1.2641456e-07 -1.4343853e-06 -10.201277 0 675700 -10.201277 -10.201277 1.1360611e-07 5.6394798e-07 4.3781055e-07 -6.6094019e-07 -10.201277 0 675712 -10.201277 -10.201277 -5.74336e-10 -3.3785732e-09 -1.1635837e-10 1.7719236e-09 -10.201277 0 Loop time of 14.2434 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2012737546 -10.2012772701 -10.2012772701 Force two-norm initial, final = 0.00659583 7.82923e-10 Force max component initial, final = 0.0064013 1.97519e-10 Final line search alpha, max atom move = 0.5 9.87596e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 97.98 Neigh | 0.004751 | 0.004751 | 0.004751 | 0.0 | 0.03 Comm | 0.073187 | 0.073187 | 0.073187 | 0.0 | 0.51 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.2087 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 1196.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675712 -10.201636 -10.201636 -0.74704687 0.25564809 -0.06029756 -2.4364912 -10.201636 0 675800 -10.20164 -10.20164 -0.04231042 -0.017496721 -0.081703878 -0.02773066 -10.20164 0 675900 -10.20164 -10.20164 0.0070849509 0.089059953 0.00069859025 -0.06850369 -10.20164 0 676000 -10.20164 -10.20164 0.012393194 -3.7014819e-05 0.036897694 0.00031890278 -10.20164 0 676100 -10.20164 -10.20164 -0.0072913444 0.0050526474 -0.0055625746 -0.021364106 -10.20164 0 676200 -10.20164 -10.20164 -2.8800676e-05 -0.00053920222 0.00012881028 0.00032398991 -10.20164 0 676276 -10.20164 -10.20164 -1.5758376e-05 -0.00026854016 0.00037877897 -0.00015751393 -10.20164 0 Loop time of 11.278 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2016361346 -10.2016396989 -10.2016396989 Force two-norm initial, final = 0.00660021 1.29163e-06 Force max component initial, final = 0.00639774 9.94567e-07 Final line search alpha, max atom move = 1 9.94567e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 97.97 Neigh | 0.0041149 | 0.0041149 | 0.0041149 | 0.0 | 0.04 Comm | 0.058359 | 0.058359 | 0.058359 | 0.0 | 0.52 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.1657 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138771 ave 138771 max 138771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138771 Ave neighs/atom = 1196.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676276 -10.2027 -10.2027 -2.2447818 0.6930816 -0.19362619 -7.2338009 -10.2027 0 676300 -10.202722 -10.202722 -0.055719724 -0.47023939 -0.44414522 0.74722544 -10.202722 0 676400 -10.202725 -10.202725 0.011795566 -0.16206985 -0.018880556 0.2163371 -10.202725 0 676500 -10.202725 -10.202725 -0.00079129738 -0.029762235 -0.058190853 0.085579196 -10.202725 0 676600 -10.202725 -10.202725 -0.0019821199 -0.013787446 -0.02612515 0.033966237 -10.202725 0 676700 -10.202725 -10.202725 0.000494531 -0.00085600378 -0.00053914292 0.0028787397 -10.202725 0 676800 -10.202725 -10.202725 -0.0001491982 -0.00038998823 -0.0003871068 0.00032950043 -10.202725 0 676900 -10.202725 -10.202725 -2.1297395e-05 -3.4437927e-05 -3.8581968e-05 9.1277102e-06 -10.202725 0 676992 -10.202725 -10.202725 8.25135e-08 5.954704e-07 -1.2906056e-07 -2.1886934e-07 -10.202725 0 Loop time of 14.4148 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2027002748 -10.2027252276 -10.2027252276 Force two-norm initial, final = 0.0194725 1.04989e-08 Force max component initial, final = 0.0189939 2.3012e-09 Final line search alpha, max atom move = 0.5 1.1506e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 97.96 Neigh | 0.0075469 | 0.0075469 | 0.0075469 | 0.0 | 0.05 Comm | 0.074317 | 0.074317 | 0.074317 | 0.0 | 0.52 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.2114 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138770 ave 138770 max 138770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138770 Ave neighs/atom = 1196.29 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676992 -10.204482 -10.204482 -3.7081589 1.091573 -0.28680652 -11.929243 -10.204482 0 677000 -10.204527 -10.204527 0.62830708 0.81534777 0.71142146 0.35815202 -10.204527 0 677100 -10.204549 -10.204549 -0.27593353 -0.20800626 -0.47197265 -0.14782166 -10.204549 0 677200 -10.204549 -10.204549 0.048325182 0.041307586 0.13897037 -0.035302405 -10.204549 0 677300 -10.204549 -10.204549 0.0045142266 -0.01273504 0.00088587802 0.025391842 -10.204549 0 677400 -10.204549 -10.204549 0.0018033857 0.0027553534 0.00067259969 0.001982204 -10.204549 0 677500 -10.204549 -10.204549 0.002788458 0.0039714999 -0.00011526962 0.0045091438 -10.204549 0 677600 -10.204549 -10.204549 3.9067956e-06 -1.5394719e-06 3.4702175e-06 9.7896411e-06 -10.204549 0 677697 -10.204549 -10.204549 -1.4830489e-07 -2.3099505e-06 -2.2085858e-07 2.0858944e-06 -10.204549 0 Loop time of 14.2448 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2044818446 -10.2045493807 -10.2045493807 Force two-norm initial, final = 0.0320823 1.00835e-08 Force max component initial, final = 0.0313194 6.06345e-09 Final line search alpha, max atom move = 0.5 3.03172e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 97.91 Neigh | 0.014262 | 0.014262 | 0.014262 | 0.0 | 0.10 Comm | 0.073602 | 0.073602 | 0.073602 | 0.0 | 0.52 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.2083 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138816 ave 138816 max 138816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138816 Ave neighs/atom = 1196.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677697 -10.207006 -10.207006 -5.1428168 1.468756 -0.38129221 -16.515914 -10.207006 0 677700 -10.207016 -10.207016 1.498087 -4.6974726 -1.3979959 10.589729 -10.207016 0 677800 -10.207137 -10.207137 -0.049443249 -0.13371655 0.070608397 -0.085221591 -10.207137 0 677900 -10.207137 -10.207137 0.0012691524 0.05024072 -0.080201321 0.033768058 -10.207137 0 678000 -10.207137 -10.207137 0.01418081 -0.011147064 0.041078854 0.01261064 -10.207137 0 678100 -10.207137 -10.207137 -0.0025398519 -0.0036501054 -0.0035499638 -0.00041948662 -10.207137 0 678200 -10.207137 -10.207137 0.0022157206 0.0024940888 0.0024792228 0.0016738502 -10.207137 0 678254 -10.207137 -10.207137 -6.6556313e-05 -3.181797e-05 -3.0025763e-05 -0.00013782521 -10.207137 0 Loop time of 11.1268 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 = -10.2070060883 -10.2071374507 -10.2071374507 Force two-norm initial, final = 0.0444018 5.07201e-07 Force max component initial, final = 0.0433537 3.61785e-07 Final line search alpha, max atom move = 1 3.61785e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 97.93 Neigh | 0.0083981 | 0.0083981 | 0.0083981 | 0.0 | 0.08 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.52 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.1631 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 1197.02 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678254 -10.210304 -10.210304 -6.5983074 1.6746986 -0.4792832 -20.990338 -10.210304 0 678300 -10.210514 -10.210514 0.85557789 1.236525 -1.1241313 2.4543399 -10.210514 0 678400 -10.210517 -10.210517 0.034731678 0.13697144 -0.16966467 0.13688826 -10.210517 0 678500 -10.210518 -10.210518 -0.19447872 0.1854313 -0.43103116 -0.33783629 -10.210518 0 678600 -10.210519 -10.210519 0.11159361 0.089972439 0.18509473 0.059713667 -10.210519 0 678700 -10.210521 -10.210521 0.10165498 0.14006439 0.086588977 0.078311558 -10.210521 0 678800 -10.210521 -10.210521 -0.0088777063 -0.047650316 0.017090855 0.0039263422 -10.210521 0 678900 -10.210521 -10.210521 -0.0010512675 0.0027157333 0.010598859 -0.016468395 -10.210521 0 679000 -10.210521 -10.210521 -0.012255896 -0.038104466 -0.00067809513 0.0020148737 -10.210521 0 679100 -10.210521 -10.210521 -0.00083962922 -0.00138654 -0.00061192101 -0.00052042666 -10.210521 0 679200 -10.210521 -10.210521 -0.00015932995 -0.00018856225 -7.8225733e-05 -0.00021120187 -10.210521 0 679300 -10.210521 -10.210521 -2.5274013e-05 1.1579888e-05 -2.5561286e-05 -6.1840639e-05 -10.210521 0 679311 -10.210521 -10.210521 -2.3570572e-08 2.8454519e-09 -1.2144611e-08 -6.1412556e-08 -10.210521 0 Loop time of 21.3331 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2103040474 -10.2105206535 -10.2105206535 Force two-norm initial, final = 0.0563877 3.09814e-08 Force max component initial, final = 0.0550853 5.612e-09 Final line search alpha, max atom move = 0.5 2.806e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.863 | 20.863 | 20.863 | 0.0 | 97.80 Neigh | 0.04253 | 0.04253 | 0.04253 | 0.0 | 0.20 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.53 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.3133 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 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 : 679311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679311 -10.214408 -10.214408 -8.0534591 1.760594 -0.558354 -25.362617 -10.214408 0 679400 -10.214724 -10.214724 0.025983271 -0.17020048 0.11390063 0.13424967 -10.214724 0 679500 -10.214731 -10.214731 -0.028743745 -0.041296714 -0.024336692 -0.020597828 -10.214731 0 679600 -10.214731 -10.214731 -0.0050110759 -0.011360603 -0.005113289 0.0014406648 -10.214731 0 679700 -10.214731 -10.214731 0.00033170531 0.0058720428 0.0037247617 -0.0086016886 -10.214731 0 679800 -10.214731 -10.214731 0.00028014579 0.00024551236 0.00040824514 0.00018667986 -10.214731 0 679900 -10.214731 -10.214731 8.1998491e-06 -2.2650918e-05 4.6395729e-06 4.2610892e-05 -10.214731 0 680000 -10.214731 -10.214731 -2.0856408e-07 -3.4860399e-07 -2.0348559e-07 -7.3602654e-08 -10.214731 0 680017 -10.214731 -10.214731 -7.8300243e-10 3.3044854e-10 -2.4166043e-09 -2.628515e-10 -10.214731 0 Loop time of 14.462 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2144081971 -10.2147307716 -10.2147307716 Force two-norm initial, final = 0.0680775 1.00169e-10 Force max component initial, final = 0.0665384 2.18897e-11 Final line search alpha, max atom move = 0.5 1.09449e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.094 | 14.094 | 14.094 | 0.0 | 97.46 Neigh | 0.076473 | 0.076473 | 0.076473 | 0.0 | 0.53 Comm | 0.078376 | 0.078376 | 0.078376 | 0.0 | 0.54 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.2116 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 1198.39 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680017 -10.219342 -10.219342 -9.4436053 1.7341152 -0.59071926 -29.474212 -10.219342 0 680100 -10.219783 -10.219783 -1.3633963 -3.3828953 -1.902807 1.1955135 -10.219783 0 680200 -10.219788 -10.219788 -0.064387483 -0.080459608 -0.014538759 -0.098164082 -10.219788 0 680300 -10.219788 -10.219788 -0.040108241 -0.028898018 -0.064879909 -0.026546797 -10.219788 0 680400 -10.219788 -10.219788 -0.0011351323 0.0050076301 0.013352841 -0.021765868 -10.219788 0 680500 -10.219788 -10.219788 -0.0001885937 -0.0014710189 0.0018028055 -0.00089756773 -10.219788 0 680600 -10.219788 -10.219788 -2.8494321e-05 -6.6618891e-05 5.2091807e-05 -7.0955878e-05 -10.219788 0 680700 -10.219788 -10.219788 -2.5683047e-06 -2.2925599e-06 5.6796758e-07 -5.9803217e-06 -10.219788 0 680730 -10.219788 -10.219788 -4.3779744e-07 -4.4183135e-07 -4.3531221e-07 -4.3624876e-07 -10.219788 0 Loop time of 14.3457 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2193422217 -10.2197880095 -10.2197880095 Force two-norm initial, final = 0.0790598 3.09714e-09 Force max component initial, final = 0.0772954 1.15811e-09 Final line search alpha, max atom move = 0.5 5.79054e-10 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.015 | 14.015 | 14.015 | 0.0 | 97.69 Neigh | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.31 Comm | 0.075612 | 0.075612 | 0.075612 | 0.0 | 0.53 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.01 Other | | 0.2089 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138937 ave 138937 max 138937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138937 Ave neighs/atom = 1197.73 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 : 680730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680730 -10.225103 -10.225103 -10.763957 1.4987076 -0.57280792 -33.217772 -10.225103 0 680800 -10.225671 -10.225671 0.051154213 -0.21777702 0.068057932 0.30318173 -10.225671 0 680900 -10.225682 -10.225682 -0.0078904241 -0.027336274 0.0030499662 0.0006150351 -10.225682 0 681000 -10.225682 -10.225682 0.0080196601 0.012006774 -0.031118967 0.043171174 -10.225682 0 681100 -10.225682 -10.225682 -0.0051717432 -0.0092575737 -0.0037659331 -0.0024917228 -10.225682 0 681200 -10.225682 -10.225682 -0.00018375491 -0.00011328407 -0.00013824931 -0.00029973135 -10.225682 0 681300 -10.225682 -10.225682 -1.2318532e-05 -1.4399249e-05 -1.3306694e-06 -2.1225679e-05 -10.225682 0 681353 -10.225682 -10.225682 -1.5920876e-06 -3.3435925e-06 -1.9904652e-06 5.5779492e-07 -10.225682 0 Loop time of 12.7858 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2251033761 -10.2256823238 -10.2256823238 Force two-norm initial, final = 0.0890352 1.36318e-08 Force max component initial, final = 0.087074 8.75952e-09 Final line search alpha, max atom move = 0.5 4.37976e-09 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.47 | 12.47 | 12.47 | 0.0 | 97.53 Neigh | 0.059743 | 0.059743 | 0.059743 | 0.0 | 0.47 Comm | 0.068431 | 0.068431 | 0.068431 | 0.0 | 0.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1865 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 1197.5 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 : 681353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681353 -10.231632 -10.231632 -11.882768 1.0479451 -0.45749158 -36.238757 -10.231632 0 681400 -10.232303 -10.232303 -0.51020209 -0.73262159 -0.36185361 -0.43613106 -10.232303 0 681500 -10.232327 -10.232327 -1.0049438 -1.5298648 -1.0962325 -0.3887342 -10.232327 0 681600 -10.232333 -10.232333 -0.036624275 -0.49104581 -0.14978167 0.53095466 -10.232333 0 681700 -10.232337 -10.232337 -0.068673375 -0.05402404 -0.096356155 -0.05563993 -10.232337 0 681800 -10.232337 -10.232337 0.0015381888 0.015729785 -0.020077177 0.0089619588 -10.232337 0 681900 -10.232337 -10.232337 0.0093590525 -0.0013367782 -0.0059045952 0.035318531 -10.232337 0 682000 -10.232337 -10.232337 0.0023941331 0.0018785713 0.0019098506 0.0033939772 -10.232337 0 682100 -10.232337 -10.232337 -0.00054805355 -0.00043910191 -0.00049096586 -0.00071409289 -10.232337 0 682200 -10.232337 -10.232337 -4.8036719e-05 7.7596878e-05 -0.00010022981 -0.00012147723 -10.232337 0 682300 -10.232337 -10.232337 -1.712908e-05 4.6480777e-05 1.6439628e-05 -0.00011430765 -10.232337 0 682400 -10.232337 -10.232337 -3.6558701e-06 -5.6431264e-06 7.8450508e-06 -1.3169535e-05 -10.232337 0 682410 -10.232337 -10.232337 -5.016703e-09 -2.3936369e-10 -6.7374667e-09 -8.0732786e-09 -10.232337 0 Loop time of 21.6099 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2316318699 -10.2323373121 -10.2323373121 Force two-norm initial, final = 0.0970747 4.25826e-09 Force max component initial, final = 0.0949454 9.91419e-10 Final line search alpha, max atom move = 0.5 4.95709e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 97.64 Neigh | 0.077514 | 0.077514 | 0.077514 | 0.0 | 0.36 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.53 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 0.3158 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138924 ave 138924 max 138924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138924 Ave neighs/atom = 1197.62 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 : 682410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682410 -10.238761 -10.238761 -12.687008 0.22672405 -0.19155305 -38.096196 -10.238761 0 682500 -10.239553 -10.239553 -1.2735026 -2.1160741 -0.72616449 -0.97826911 -10.239553 0 682600 -10.239557 -10.239557 0.040755177 0.028021089 0.023330916 0.070913525 -10.239557 0 682700 -10.239557 -10.239557 0.0096109146 0.0087146363 0.037512269 -0.017394161 -10.239557 0 682800 -10.239557 -10.239557 0.0035699341 -0.001275591 0.0134768 -0.0014914066 -10.239557 0 682900 -10.239557 -10.239557 -0.0074079164 -0.0035648633 -0.011207275 -0.0074516113 -10.239557 0 683000 -10.239557 -10.239557 0.00051642798 -0.00089028021 0.00098368358 0.0014558806 -10.239557 0 683065 -10.239557 -10.239557 1.5465652e-05 3.4101408e-05 -2.2281761e-05 3.4577307e-05 -10.239557 0 Loop time of 13.3009 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2387612735 -10.2395572683 -10.2395572683 Force two-norm initial, final = 0.102009 1.7428e-07 Force max component initial, final = 0.0997579 9.05487e-08 Final line search alpha, max atom move = 1 9.05487e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.52 Neigh | 0.063576 | 0.063576 | 0.063576 | 0.0 | 0.48 Comm | 0.071122 | 0.071122 | 0.071122 | 0.0 | 0.53 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.1937 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139015 ave 139015 max 139015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139015 Ave neighs/atom = 1198.41 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 : 683065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683065 -10.246146 -10.246146 -12.830028 -0.87736934 0.31889289 -37.931608 -10.246146 0 683100 -10.24688 -10.24688 -1.3377099 -1.1301 -1.5687467 -1.3142831 -10.24688 0 683200 -10.246939 -10.246939 -0.21237065 0.24494251 -0.17206016 -0.7099943 -10.246939 0 683300 -10.246949 -10.246949 -0.1729719 -0.5527717 0.11579634 -0.081940326 -10.246949 0 683400 -10.24695 -10.24695 -0.058114042 -0.056601306 0.015464732 -0.13320555 -10.24695 0 683500 -10.24695 -10.24695 -0.0089016029 0.0069763858 -0.015667047 -0.018014147 -10.24695 0 683600 -10.24695 -10.24695 -0.0014438077 -3.1300078e-05 -0.002437556 -0.0018625669 -10.24695 0 683700 -10.24695 -10.24695 -0.00029603815 -1.9423461e-05 -0.00039343877 -0.00047525222 -10.24695 0 683771 -10.24695 -10.24695 1.6330761e-08 8.8949124e-07 -1.627274e-06 7.8677509e-07 -10.24695 0 Loop time of 14.0869 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2461456317 -10.2469503678 -10.2469503678 Force two-norm initial, final = 0.101611 4.19046e-07 Force max component initial, final = 0.0992715 1.01874e-07 Final line search alpha, max atom move = 0.5 5.09368e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.733 | 13.733 | 13.733 | 0.0 | 97.49 Neigh | 0.070039 | 0.070039 | 0.070039 | 0.0 | 0.50 Comm | 0.076581 | 0.076581 | 0.076581 | 0.0 | 0.54 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.01 Other | | 0.2056 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139152 ave 139152 max 139152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139152 Ave neighs/atom = 1199.59 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 : 683771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683771 -10.253178 -10.253178 -12.024865 -2.3654475 1.1607673 -34.869916 -10.253178 0 683800 -10.253811 -10.253811 3.0159512 5.6379284 -0.73662624 4.1465513 -10.253811 0 683900 -10.253858 -10.253858 0.083711343 0.34618364 0.2205295 -0.31557911 -10.253858 0 684000 -10.253861 -10.253861 0.33239221 0.32756974 0.58736595 0.082240936 -10.253861 0 684100 -10.253862 -10.253862 -0.24327454 -0.16026328 -0.35057832 -0.21898202 -10.253862 0 684200 -10.253864 -10.253864 -0.0025801815 0.057924867 -0.098421317 0.032755905 -10.253864 0 684300 -10.253864 -10.253864 0.0064449232 -0.0083920364 0.030538088 -0.0028112817 -10.253864 0 684400 -10.253864 -10.253864 0.030982213 0.048963992 0.044788942 -0.00080629444 -10.253864 0 684500 -10.253864 -10.253864 -0.025788907 -0.021790625 -0.025875645 -0.02970045 -10.253864 0 684600 -10.253864 -10.253864 -0.00035351868 -0.00022879963 -7.9302722e-05 -0.0007524537 -10.253864 0 684700 -10.253864 -10.253864 1.5580278e-08 4.4224167e-07 3.4153286e-07 -7.3703369e-07 -10.253864 0 684800 -10.253864 -10.253864 3.1267866e-08 3.9620979e-08 3.7553908e-08 1.6628709e-08 -10.253864 0 684900 -10.253864 -10.253864 6.2631773e-10 -1.4970779e-09 2.2928222e-09 1.0832089e-09 -10.253864 0 684905 -10.253864 -10.253864 1.7114172e-09 3.36376e-09 8.4850301e-10 9.219886e-10 -10.253864 0 Loop time of 22.5809 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2531776939 -10.2538641354 -10.2538641354 Force two-norm initial, final = 0.0936497 1.09031e-11 Force max component initial, final = 0.0912089 8.79341e-12 Final line search alpha, max atom move = 1 8.79341e-12 Iterations, force evaluations = 1134 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.076 | 22.076 | 22.076 | 0.0 | 97.77 Neigh | 0.054034 | 0.054034 | 0.054034 | 0.0 | 0.24 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.53 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.01 Other | | 0.3294 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139268 ave 139268 max 139268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139268 Ave neighs/atom = 1200.59 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 : 684905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684905 -10.258975 -10.258975 -9.7809006 -3.9882545 2.4611139 -27.815561 -10.258975 0 685000 -10.259391 -10.259391 -0.40046245 -0.050672662 0.02656781 -1.1772825 -10.259391 0 685100 -10.259405 -10.259405 -0.23947421 0.044855222 -0.440122 -0.32315585 -10.259405 0 685200 -10.259408 -10.259408 -0.30593989 -0.44315486 -0.068110453 -0.40655435 -10.259408 0 685300 -10.259413 -10.259413 -0.34405166 -0.19626786 -0.49888454 -0.33700257 -10.259413 0 685400 -10.259414 -10.259414 -0.0032132714 0.0076052018 0.011389317 -0.028634333 -10.259414 0 685500 -10.259414 -10.259414 0.0017844648 -0.037973093 0.012405077 0.03092141 -10.259414 0 685600 -10.259414 -10.259414 0.0016530782 -0.005442008 0.00082681228 0.0095744302 -10.259414 0 685700 -10.259414 -10.259414 0.0017785144 -0.00048396621 0.0040161658 0.0018033436 -10.259414 0 685800 -10.259414 -10.259414 -0.00040142496 -0.00012945109 -0.00065300997 -0.00042181381 -10.259414 0 685835 -10.259414 -10.259414 0.00074716187 -0.00042178336 0.0025093189 0.00015395004 -10.259414 0 Loop time of 18.6987 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 = -10.2589746869 -10.2594136749 -10.2594136749 Force two-norm initial, final = 0.0755304 6.68491e-06 Force max component initial, final = 0.0727216 6.55766e-06 Final line search alpha, max atom move = 1 6.55766e-06 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 97.52 Neigh | 0.090572 | 0.090572 | 0.090572 | 0.0 | 0.48 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.54 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.01 Other | | 0.2717 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 685835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685835 -10.262565 -10.262565 -6.0467236 -5.5309212 4.1012232 -16.710473 -10.262565 0 685900 -10.262716 -10.262716 0.58953763 0.069450087 1.0694933 0.62966948 -10.262716 0 686000 -10.262722 -10.262722 -0.23939626 0.24392609 -0.55923155 -0.40288332 -10.262722 0 686100 -10.262725 -10.262725 -0.054099132 -0.23430984 0.16074231 -0.088729863 -10.262725 0 686200 -10.262726 -10.262726 0.067447186 0.00374871 0.061016583 0.13757627 -10.262726 0 686300 -10.262727 -10.262727 0.022756204 -0.0469303 0.050998974 0.064199938 -10.262727 0 686400 -10.262727 -10.262727 -0.0057792711 -0.015346491 -0.003099739 0.0011084163 -10.262727 0 686500 -10.262727 -10.262727 -0.004529538 -0.0074332014 -0.0029727678 -0.0031826449 -10.262727 0 686600 -10.262727 -10.262727 -0.0057473368 -0.0038669934 -0.003160172 -0.010214845 -10.262727 0 686700 -10.262727 -10.262727 -0.00025717615 -0.00029605938 -0.00024614146 -0.00022932762 -10.262727 0 686800 -10.262727 -10.262727 -0.00018054444 -0.00029591565 -0.00023821525 -7.5024317e-06 -10.262727 0 686892 -10.262727 -10.262727 1.4931174e-08 5.943213e-07 -3.9598355e-07 -1.5354424e-07 -10.262727 0 Loop time of 21.007 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2625649137 -10.2627267051 -10.2627267051 Force two-norm initial, final = 0.0483 4.02883e-08 Force max component initial, final = 0.0436719 1.30996e-08 Final line search alpha, max atom move = 0.5 6.54982e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 97.91 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 0.12 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.52 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.3046 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139484 ave 139484 max 139484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139484 Ave neighs/atom = 1202.45 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 : 686892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686892 -10.26335 -10.26335 -1.2819687 -6.5982631 5.8040564 -3.0516993 -10.26335 0 686900 -10.263361 -10.263361 0.025051386 -0.56142404 0.14973614 0.48684206 -10.263361 0 687000 -10.263365 -10.263365 0.0014840922 -0.019557692 -0.016626826 0.040636795 -10.263365 0 687100 -10.263365 -10.263365 0.097264668 0.11330878 0.11092345 0.067561777 -10.263365 0 687200 -10.263365 -10.263365 -0.02286882 -0.026027722 -0.02662171 -0.015957029 -10.263365 0 687300 -10.263365 -10.263365 0.00014194218 0.0079976827 0.001375585 -0.0089474411 -10.263365 0 687400 -10.263365 -10.263365 -0.0034279296 -0.0077695496 -0.003056325 0.00054208588 -10.263365 0 687500 -10.263365 -10.263365 2.5151955e-05 2.7995822e-05 2.5241539e-05 2.2218505e-05 -10.263365 0 687541 -10.263365 -10.263365 -3.4830332e-06 -7.5400499e-06 -1.7103656e-06 -1.198684e-06 -10.263365 0 Loop time of 13.3554 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2633497839 -10.2633654476 -10.2633654476 Force two-norm initial, final = 0.0244874 2.63233e-08 Force max component initial, final = 0.0172404 1.97032e-08 Final line search alpha, max atom move = 1 1.97032e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067858 | 0.067858 | 0.067858 | 0.0 | 0.51 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.194 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139516 ave 139516 max 139516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139516 Ave neighs/atom = 1202.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687541 -10.261527 -10.261527 3.3334947 -7.0428949 7.0690667 9.9743125 -10.261527 0 687600 -10.261585 -10.261585 0.043991769 0.035492204 0.036029789 0.060453313 -10.261585 0 687700 -10.261586 -10.261586 0.0036256035 -0.00023358151 0.051105249 -0.039994857 -10.261586 0 687800 -10.261586 -10.261586 -5.1099807e-05 0.0032246179 0.0061615967 -0.0095395141 -10.261586 0 687900 -10.261586 -10.261586 -4.9405244e-05 -0.0012536921 0.00019766075 0.00090781557 -10.261586 0 688000 -10.261586 -10.261586 0.0035982507 0.002549641 0.0032943975 0.0049507136 -10.261586 0 688100 -10.261586 -10.261586 0.0033646961 0.0039070388 0.0049937361 0.0011933135 -10.261586 0 688200 -10.261586 -10.261586 0.00073230112 -0.00060088145 -0.0011429857 0.0039407705 -10.261586 0 688300 -10.261586 -10.261586 -0.0013739321 -0.00083150895 -0.00021308702 -0.0030772003 -10.261586 0 688400 -10.261586 -10.261586 0.00081185085 0.001066011 0.0013441344 2.540713e-05 -10.261586 0 688500 -10.261586 -10.261586 9.8624266e-05 -0.00024432109 -2.7430618e-05 0.0005676245 -10.261586 0 688598 -10.261586 -10.261586 -4.2332554e-09 1.3563064e-06 -1.0240393e-06 -3.449669e-07 -10.261586 0 Loop time of 21.3411 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2615271538 -10.2615860077 -10.2615860077 Force two-norm initial, final = 0.0373919 2.16967e-07 Force max component initial, final = 0.0260605 5.61917e-08 Final line search alpha, max atom move = 0.5 2.80959e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.911 | 20.911 | 20.911 | 0.0 | 97.98 Neigh | 0.0092142 | 0.0092142 | 0.0092142 | 0.0 | 0.04 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.51 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.31 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139462 ave 139462 max 139462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139462 Ave neighs/atom = 1202.26 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688598 -10.257966 -10.257966 6.7351478 -6.8738725 7.5826239 19.496692 -10.257966 0 688600 -10.25798 -10.25798 -0.15586767 1.5429269 0.62657372 -2.6371037 -10.25798 0 688700 -10.258151 -10.258151 -0.33570194 -0.49433009 -0.55241445 0.039638722 -10.258151 0 688800 -10.258154 -10.258154 -0.0097201549 0.24392522 0.0074742492 -0.28055994 -10.258154 0 688900 -10.258155 -10.258155 0.056873308 0.056349332 -0.041006993 0.15527759 -10.258155 0 689000 -10.258155 -10.258155 -0.0036728348 -9.6025165e-05 -0.015667053 0.0047445734 -10.258155 0 689100 -10.258155 -10.258155 0.00025671873 0.00055007717 0.00074577189 -0.00052569287 -10.258155 0 689200 -10.258155 -10.258155 -3.8608461e-05 -0.00011384562 -2.0883981e-05 1.890422e-05 -10.258155 0 689300 -10.258155 -10.258155 -3.2110945e-06 -3.6717132e-06 -2.5266138e-06 -3.4349564e-06 -10.258155 0 689304 -10.258155 -10.258155 3.0642003e-09 -1.0144106e-07 1.3599729e-07 -2.5363624e-08 -10.258155 0 Loop time of 14.2268 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2579664829 -10.2581548565 -10.2581548565 Force two-norm initial, final = 0.0586994 1.35802e-08 Force max component initial, final = 0.0509457 2.57018e-09 Final line search alpha, max atom move = 0.5 1.28509e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.917 | 13.917 | 13.917 | 0.0 | 97.82 Neigh | 0.027113 | 0.027113 | 0.027113 | 0.0 | 0.19 Comm | 0.074086 | 0.074086 | 0.074086 | 0.0 | 0.52 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.2071 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139346 ave 139346 max 139346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139346 Ave neighs/atom = 1201.26 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 : 689304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689304 -10.253658 -10.253658 8.449699 -6.3205451 7.3519488 24.317693 -10.253658 0 689400 -10.253934 -10.253934 0.094652144 -0.18537434 0.22941104 0.23991973 -10.253934 0 689500 -10.253938 -10.253938 0.026089451 -0.13792464 0.030463432 0.18572957 -10.253938 0 689600 -10.253939 -10.253939 -0.028608182 -0.043086844 0.019694412 -0.062432115 -10.253939 0 689700 -10.253939 -10.253939 0.021217264 0.025248869 0.0097509582 0.028651965 -10.253939 0 689800 -10.253939 -10.253939 4.317687e-05 6.5700552e-05 0.0061087381 -0.0060449081 -10.253939 0 689900 -10.253939 -10.253939 -0.00010665067 -0.00011446223 -0.00013633362 -6.9156162e-05 -10.253939 0 689904 -10.253939 -10.253939 -7.2039591e-05 -8.3601493e-05 -4.3058772e-05 -8.9458508e-05 -10.253939 0 Loop time of 12.1379 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2536582685 -10.2539385882 -10.2539385882 Force two-norm initial, final = 0.0699103 3.89979e-07 Force max component initial, final = 0.0635574 2.33796e-07 Final line search alpha, max atom move = 1 2.33796e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.851 | 11.851 | 11.851 | 0.0 | 97.64 Neigh | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.37 Comm | 0.064648 | 0.064648 | 0.064648 | 0.0 | 0.53 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.01 Other | | 0.1767 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139510 ave 139510 max 139510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139510 Ave neighs/atom = 1202.67 Neighbor list builds = 19 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689904 -10.249337 -10.249337 8.7627641 -5.4987611 6.611799 25.175254 -10.249337 0 690000 -10.249629 -10.249629 -0.30556299 -1.1029427 -0.19149277 0.37774651 -10.249629 0 690100 -10.249631 -10.249631 -0.045104127 -0.086122219 -0.094401441 0.04521128 -10.249631 0 690200 -10.249631 -10.249631 -0.0016656682 -0.0012751042 0.00029310068 -0.0040150009 -10.249631 0 690300 -10.249631 -10.249631 0.000304332 0.00093709101 0.00025913182 -0.00028322682 -10.249631 0 690400 -10.249631 -10.249631 4.1516437e-07 -4.480943e-06 3.8420811e-06 1.884355e-06 -10.249631 0 690500 -10.249631 -10.249631 1.233525e-08 2.5230341e-08 -2.9108429e-09 1.468625e-08 -10.249631 0 690565 -10.249631 -10.249631 4.9818329e-10 -7.0041937e-10 8.7604461e-10 1.3189246e-09 -10.249631 0 Loop time of 13.488 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2493370898 -10.2496308115 -10.2496308115 Force two-norm initial, final = 0.0710911 7.76696e-12 Force max component initial, final = 0.0658174 3.44797e-12 Final line search alpha, max atom move = 0.5 1.72399e-12 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.181 | 13.181 | 13.181 | 0.0 | 97.72 Neigh | 0.040244 | 0.040244 | 0.040244 | 0.0 | 0.30 Comm | 0.070246 | 0.070246 | 0.070246 | 0.0 | 0.52 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.1956 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139422 ave 139422 max 139422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139422 Ave neighs/atom = 1201.91 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 : 690565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690565 -10.245439 -10.245439 8.0838776 -4.577628 5.5808739 23.248387 -10.245439 0 690600 -10.245672 -10.245672 0.27891029 0.31056393 0.24400402 0.28216292 -10.245672 0 690700 -10.245685 -10.245685 0.089689943 0.010912953 0.16147055 0.096686323 -10.245685 0 690800 -10.245686 -10.245686 0.076319991 0.12889655 -0.023386218 0.12344964 -10.245686 0 690900 -10.245686 -10.245686 0.14948555 0.048179749 0.17847593 0.22180097 -10.245686 0 691000 -10.245687 -10.245687 -0.062499234 -0.098994795 -0.069303948 -0.019198959 -10.245687 0 691100 -10.245687 -10.245687 0.016816767 0.022268433 0.031165544 -0.0029836757 -10.245687 0 691200 -10.245687 -10.245687 -0.00094000591 -0.00080965509 -0.0036260854 0.0016157227 -10.245687 0 691300 -10.245687 -10.245687 -0.00027438491 -0.00074923489 -0.00027861835 0.0002046985 -10.245687 0 691400 -10.245687 -10.245687 -0.00047890042 -0.00056276165 -0.00039574268 -0.00047819693 -10.245687 0 691500 -10.245687 -10.245687 -4.7406539e-05 1.1964298e-05 0.00018687106 -0.00034105497 -10.245687 0 691591 -10.245687 -10.245687 -1.5002784e-05 -5.6929456e-05 -2.3780205e-05 3.5701309e-05 -10.245687 0 Loop time of 20.917 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2454387277 -10.2456869455 -10.2456869455 Force two-norm initial, final = 0.0650715 1.88237e-07 Force max component initial, final = 0.0607982 1.48936e-07 Final line search alpha, max atom move = 1 1.48936e-07 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.48 | 20.48 | 20.48 | 0.0 | 97.91 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.11 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.51 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.3039 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139277 ave 139277 max 139277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139277 Ave neighs/atom = 1200.66 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 : 691591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691591 -10.242193 -10.242193 6.8280171 -3.6067473 4.4418314 19.648967 -10.242193 0 691600 -10.242313 -10.242313 3.3955183 6.3667893 0.22299928 3.5967662 -10.242313 0 691700 -10.24237 -10.24237 -0.036808662 0.0036107459 -0.11945058 0.0054138453 -10.24237 0 691800 -10.24237 -10.24237 0.06933556 0.19719527 0.060859265 -0.050047856 -10.24237 0 691900 -10.24237 -10.24237 -0.0072993837 -0.025449947 -0.007829748 0.011381544 -10.24237 0 692000 -10.24237 -10.24237 0.0034880646 0.011689227 -0.0047739954 0.0035489618 -10.24237 0 692100 -10.24237 -10.24237 -0.00090168101 -0.0013565619 -0.00046741523 -0.00088106586 -10.24237 0 692200 -10.24237 -10.24237 3.4697149e-05 0.00010973592 1.4232371e-05 -1.9876845e-05 -10.24237 0 692297 -10.24237 -10.24237 -3.4410024e-09 -3.5633541e-07 -1.4864568e-07 4.9465808e-07 -10.24237 0 Loop time of 14.3093 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.242192728 -10.2423699934 -10.2423699934 Force two-norm initial, final = 0.054714 9.45679e-09 Force max component initial, final = 0.0513998 2.04293e-09 Final line search alpha, max atom move = 0.5 1.02146e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 97.78 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 0.22 Comm | 0.074614 | 0.074614 | 0.074614 | 0.0 | 0.52 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.2097 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139292 ave 139292 max 139292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139292 Ave neighs/atom = 1200.79 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 : 692297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692297 -10.239712 -10.239712 5.2400077 -2.7026231 3.2859149 15.136731 -10.239712 0 692300 -10.23972 -10.23972 3.6744788 2.2713227 1.3771148 7.3749988 -10.23972 0 692400 -10.239818 -10.239818 0.20379157 0.68088589 0.29687256 -0.36638373 -10.239818 0 692500 -10.239818 -10.239818 -0.017599497 -0.026292246 -0.017836965 -0.0086692786 -10.239818 0 692600 -10.239818 -10.239818 -0.00095765337 0.0015214147 -0.0067553056 0.0023609307 -10.239818 0 692700 -10.239818 -10.239818 -0.00080696309 0.0009353185 -0.00035246911 -0.0030037387 -10.239818 0 692800 -10.239818 -10.239818 -9.0197009e-06 -5.1832957e-06 -6.3202466e-06 -1.555556e-05 -10.239818 0 692822 -10.239818 -10.239818 4.9307076e-06 4.5114891e-06 5.4435283e-06 4.8371053e-06 -10.239818 0 Loop time of 10.7344 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2397120677 -10.2398180259 -10.2398180259 Force two-norm initial, final = 0.0420406 2.56958e-08 Force max component initial, final = 0.039606 1.42457e-08 Final line search alpha, max atom move = 1 1.42457e-08 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 97.69 Neigh | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.33 Comm | 0.056488 | 0.056488 | 0.056488 | 0.0 | 0.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1557 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139260 ave 139260 max 139260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139260 Ave neighs/atom = 1200.52 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 : 692822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692822 -10.238049 -10.238049 3.4973204 -1.7775233 2.1299349 10.139549 -10.238049 0 692900 -10.238095 -10.238095 -0.19226155 -0.085894009 -0.54033732 0.049446691 -10.238095 0 693000 -10.238097 -10.238097 -0.18458798 -0.15787325 -0.15278568 -0.243105 -10.238097 0 693100 -10.238098 -10.238098 -0.020129646 0.086048423 -0.0079527709 -0.13848459 -10.238098 0 693200 -10.238098 -10.238098 -0.00078260849 0.0048385745 -0.013092801 0.0059064011 -10.238098 0 693300 -10.238098 -10.238098 -0.002967317 -0.003261213 -0.0028124267 -0.0028283114 -10.238098 0 693400 -10.238098 -10.238098 0.00065629706 -0.0002636971 -0.00013271708 0.0023653054 -10.238098 0 693477 -10.238098 -10.238098 -7.2482997e-05 -7.306373e-05 0.00019667261 -0.00034105787 -10.238098 0 Loop time of 13.3423 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2380489554 -10.2380977188 -10.2380977188 Force two-norm initial, final = 0.0281187 1.20299e-06 Force max component initial, final = 0.0265357 8.92557e-07 Final line search alpha, max atom move = 1 8.92557e-07 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 97.81 Neigh | 0.027344 | 0.027344 | 0.027344 | 0.0 | 0.20 Comm | 0.069708 | 0.069708 | 0.069708 | 0.0 | 0.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.01 Other | | 0.1937 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139307 ave 139307 max 139307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139307 Ave neighs/atom = 1200.92 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 : 693477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693477 -10.237225 -10.237225 1.7471741 -0.85363945 1.0516662 5.0434955 -10.237225 0 693500 -10.237237 -10.237237 -0.14910235 -0.16657059 -0.10803739 -0.17269906 -10.237237 0 693600 -10.237238 -10.237238 0.02774947 -0.0028581678 0.031409465 0.054697111 -10.237238 0 693700 -10.237238 -10.237238 -0.017756189 -0.0011059583 -0.0072270059 -0.044935604 -10.237238 0 693800 -10.237238 -10.237238 0.0034498004 0.0035268734 -0.0073003464 0.014122874 -10.237238 0 693852 -10.237238 -10.237238 -0.002303755 -0.0043632102 -0.00077701307 -0.0017710416 -10.237238 0 Loop time of 7.62578 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2372252652 -10.2372381824 -10.2372381824 Force two-norm initial, final = 0.0139867 1.25764e-05 Force max component initial, final = 0.0132009 1.14212e-05 Final line search alpha, max atom move = 1 1.14212e-05 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4599 | 7.4599 | 7.4599 | 0.0 | 97.82 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 0.17 Comm | 0.040019 | 0.040019 | 0.040019 | 0.0 | 0.52 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.1121 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139289 ave 139289 max 139289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139289 Ave neighs/atom = 1200.77 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693852 -10.237248 -10.237248 -0.0095960063 0.019745332 -0.00029863336 -0.048234718 -10.237248 0 693900 -10.237249 -10.237249 0.040459029 0.1094715 0.064755316 -0.052849731 -10.237249 0 694000 -10.237249 -10.237249 0.0038196697 0.0041713505 0.00078948657 0.0064981719 -10.237249 0 694100 -10.237249 -10.237249 -0.0012990639 -0.0018622833 -0.0017995499 -0.00023535866 -10.237249 0 694200 -10.237249 -10.237249 -5.4678395e-05 0.00090852062 -0.00065072503 -0.00042183077 -10.237249 0 694300 -10.237249 -10.237249 -3.9826524e-05 -8.2627196e-05 -5.7773054e-05 2.0920676e-05 -10.237249 0 694301 -10.237249 -10.237249 4.3444738e-05 3.7625299e-05 4.8540034e-05 4.4168882e-05 -10.237249 0 Loop time of 8.87187 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2372478612 -10.2372488254 -10.2372488254 Force two-norm initial, final = 0.000813618 2.70922e-07 Force max component initial, final = 0.000292055 1.27057e-07 Final line search alpha, max atom move = 1 1.27057e-07 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6951 | 8.6951 | 8.6951 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045982 | 0.045982 | 0.045982 | 0.0 | 0.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.13 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139307 ave 139307 max 139307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139307 Ave neighs/atom = 1200.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694301 -10.238116 -10.238116 -1.7035889 0.89949425 -1.0085937 -5.0016672 -10.238116 0 694400 -10.238129 -10.238129 -0.13968118 -0.11142484 -0.18811241 -0.11950629 -10.238129 0 694500 -10.238129 -10.238129 -0.094353361 -0.015125574 -0.09542835 -0.17250616 -10.238129 0 694600 -10.238129 -10.238129 0.0018164882 0.0081882927 0.02760465 -0.030343478 -10.238129 0 694700 -10.238129 -10.238129 0.0043753588 0.0088585087 0.0034638447 0.00080372316 -10.238129 0 694800 -10.238129 -10.238129 0.0019476116 0.0022602284 -0.0078281286 0.011410735 -10.238129 0 694900 -10.238129 -10.238129 -0.0033978996 0.0061995329 0.0014026684 -0.0177959 -10.238129 0 695000 -10.238129 -10.238129 -0.00059985675 -0.0044006289 -0.00060337476 0.0032044334 -10.238129 0 695100 -10.238129 -10.238129 0.00038124138 0.00012363773 -2.4106675e-05 0.0010441931 -10.238129 0 695200 -10.238129 -10.238129 -9.688626e-06 -1.8783077e-05 -8.1602679e-06 -2.1225332e-06 -10.238129 0 695300 -10.238129 -10.238129 2.6575418e-07 9.2775303e-07 1.0804052e-07 -2.38531e-07 -10.238129 0 695400 -10.238129 -10.238129 -4.9337177e-08 -2.4791329e-08 -2.0203436e-08 -1.0301677e-07 -10.238129 0 695500 -10.238129 -10.238129 5.1270217e-10 1.6078363e-09 9.6685673e-10 -1.0365866e-09 -10.238129 0 695552 -10.238129 -10.238129 -2.0925955e-10 -5.8582041e-10 -4.2746501e-10 3.8550676e-10 -10.238129 0 Loop time of 25.1044 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.23811601 -10.2381291551 -10.2381291551 Force two-norm initial, final = 0.013874 3.07153e-12 Force max component initial, final = 0.0130922 1.53331e-12 Final line search alpha, max atom move = 1 1.53331e-12 Iterations, force evaluations = 1251 2493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.601 | 24.601 | 24.601 | 0.0 | 97.99 Neigh | 0.004334 | 0.004334 | 0.004334 | 0.0 | 0.02 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.51 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0018325 | 0.0018325 | 0.0018325 | 0.0 | 0.01 Other | | 0.3679 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139362 ave 139362 max 139362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139362 Ave neighs/atom = 1201.4 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695552 -10.239822 -10.239822 -3.3181601 1.7293529 -2.0063549 -9.6774784 -10.239822 0 695600 -10.239869 -10.239869 0.35538174 1.0088209 0.56028409 -0.50295975 -10.239869 0 695700 -10.23987 -10.23987 0.001763817 -0.0025189034 0.009169443 -0.0013590885 -10.23987 0 695800 -10.23987 -10.23987 0.0017135016 0.00062768897 0.0045443478 -3.1531948e-05 -10.23987 0 695875 -10.23987 -10.23987 0.00012850654 9.0669174e-05 0.00010628358 0.00018856687 -10.23987 0 Loop time of 6.57447 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2398221002 -10.2398699702 -10.2398699702 Force two-norm initial, final = 0.026842 7.089e-07 Force max component initial, final = 0.0253298 4.9356e-07 Final line search alpha, max atom move = 1 4.9356e-07 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4287 | 6.4287 | 6.4287 | 0.0 | 97.78 Neigh | 0.014237 | 0.014237 | 0.014237 | 0.0 | 0.22 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 0.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.01 Other | | 0.09643 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695875 -10.24234 -10.24234 -4.8447605 2.5433158 -2.9933079 -14.084289 -10.24234 0 695900 -10.242432 -10.242432 -1.1853509 0.67467166 -3.6788526 -0.55187168 -10.242432 0 696000 -10.24244 -10.24244 0.25925259 0.38915095 0.24259343 0.14601339 -10.24244 0 696100 -10.242441 -10.242441 0.11225531 0.17299383 0.045627721 0.11814437 -10.242441 0 696200 -10.242441 -10.242441 0.096269573 0.077746331 0.11829024 0.092772146 -10.242441 0 696300 -10.242442 -10.242442 -0.043080013 -0.015337076 -0.028198792 -0.08570417 -10.242442 0 696400 -10.242442 -10.242442 -0.010988277 -0.031829578 0.011996291 -0.013131545 -10.242442 0 696500 -10.242442 -10.242442 -0.0033745751 0.0058167095 -0.0050328671 -0.010907568 -10.242442 0 696600 -10.242442 -10.242442 -6.3227682e-05 -0.0001813954 -2.6393902e-06 -5.6482528e-06 -10.242442 0 696695 -10.242442 -10.242442 -1.6964916e-05 -1.7898429e-05 -4.3818256e-05 1.0821936e-05 -10.242442 0 Loop time of 16.5409 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2423401755 -10.2424419434 -10.2424419434 Force two-norm initial, final = 0.039101 1.82743e-07 Force max component initial, final = 0.0368593 1.14655e-07 Final line search alpha, max atom move = 0.5 5.73276e-08 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 97.83 Neigh | 0.031917 | 0.031917 | 0.031917 | 0.0 | 0.19 Comm | 0.086158 | 0.086158 | 0.086158 | 0.0 | 0.52 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.01 Other | | 0.2402 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139383 ave 139383 max 139383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139383 Ave neighs/atom = 1201.58 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696695 -10.24561 -10.24561 -6.197759 3.2939169 -3.9605084 -17.926685 -10.24561 0 696700 -10.245717 -10.245717 4.5930708 9.8042308 10.095712 -6.1207301 -10.245717 0 696800 -10.245777 -10.245777 -0.28915163 -0.21620237 -0.31191577 -0.33933676 -10.245777 0 696900 -10.245777 -10.245777 0.0023483277 0.00039679861 0.0060522255 0.00059595897 -10.245777 0 697000 -10.245777 -10.245777 -0.00040645893 -0.00028400366 -0.00046993585 -0.00046543727 -10.245777 0 697093 -10.245777 -10.245777 -6.1987256e-05 -9.4418865e-05 4.6158819e-05 -0.00013770172 -10.245777 0 Loop time of 7.78438 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2456100238 -10.2457772837 -10.2457772837 Force two-norm initial, final = 0.0498694 4.59629e-07 Force max component initial, final = 0.046906 3.60313e-07 Final line search alpha, max atom move = 1 3.60313e-07 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5888 | 7.5888 | 7.5888 | 0.0 | 97.49 Neigh | 0.040097 | 0.040097 | 0.040097 | 0.0 | 0.52 Comm | 0.042176 | 0.042176 | 0.042176 | 0.0 | 0.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.01 Other | | 0.1126 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139423 ave 139423 max 139423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139423 Ave neighs/atom = 1201.92 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 : 697093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697093 -10.249504 -10.249504 -7.2118063 4.0973986 -4.8954282 -20.837389 -10.249504 0 697100 -10.249658 -10.249658 -1.0867039 -1.7987944 -1.7600429 0.29872569 -10.249658 0 697200 -10.249735 -10.249735 0.047402805 0.022763653 0.05584392 0.063600841 -10.249735 0 697300 -10.249735 -10.249735 -0.009860599 -0.009127486 -0.010396969 -0.010057342 -10.249735 0 697400 -10.249735 -10.249735 -0.0030703408 0.0099124038 -0.0072756879 -0.011847739 -10.249735 0 697500 -10.249735 -10.249735 8.8162372e-05 3.0152227e-05 5.2727409e-05 0.00018160748 -10.249735 0 697600 -10.249735 -10.249735 2.9258355e-08 -8.9810262e-08 -1.799231e-07 3.5750843e-07 -10.249735 0 697700 -10.249735 -10.249735 -5.0797295e-09 -6.3760232e-09 -9.3594315e-09 4.9626609e-10 -10.249735 0 697800 -10.249735 -10.249735 -1.0628154e-10 8.0017673e-10 -2.7985909e-11 -1.0910354e-09 -10.249735 0 697804 -10.249735 -10.249735 2.189137e-11 2.7131229e-12 4.2083797e-11 2.0877189e-11 -10.249735 0 Loop time of 14.2903 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2495044429 -10.2497352561 -10.2497352561 Force two-norm initial, final = 0.0582584 8.46843e-13 Force max component initial, final = 0.0545085 1.64824e-13 Final line search alpha, max atom move = 0.5 8.24122e-14 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 97.75 Neigh | 0.03654 | 0.03654 | 0.03654 | 0.0 | 0.26 Comm | 0.07511 | 0.07511 | 0.07511 | 0.0 | 0.53 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.2088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 1202.07 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 : 697804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697804 -10.25378 -10.25378 -7.7594872 4.8483172 -5.760432 -22.366347 -10.25378 0 697900 -10.254049 -10.254049 0.24686737 0.43738796 -0.093059409 0.39627357 -10.254049 0 698000 -10.25405 -10.25405 0.027487355 0.037322975 -0.0038503503 0.048989441 -10.25405 0 698100 -10.25405 -10.25405 0.049982341 0.075541022 0.08778665 -0.013380649 -10.25405 0 698200 -10.25405 -10.25405 0.002150975 0.0022735621 0.0055987116 -0.0014193487 -10.25405 0 698300 -10.25405 -10.25405 0.0031388749 0.005264731 0.004388746 -0.00023685226 -10.25405 0 698400 -10.25405 -10.25405 0.002498565 0.0041331069 0.0032254388 0.00013714945 -10.25405 0 698500 -10.25405 -10.25405 0.001016556 0.0014493718 0.0014233771 0.00017691902 -10.25405 0 698600 -10.25405 -10.25405 -0.001489918 -0.001011164 -0.001298386 -0.002160204 -10.25405 0 698700 -10.25405 -10.25405 -1.8559831e-05 -3.0750315e-05 -2.4345069e-05 -5.8411048e-07 -10.25405 0 698800 -10.25405 -10.25405 1.780708e-07 8.139344e-07 -5.7191534e-07 2.9219334e-07 -10.25405 0 698900 -10.25405 -10.25405 8.2735533e-09 5.1780507e-09 1.9307571e-08 3.3503775e-10 -10.25405 0 698957 -10.25405 -10.25405 -2.4557144e-08 6.6356968e-09 -4.2675241e-08 -3.7631887e-08 -10.25405 0 Loop time of 23.4975 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2537795379 -10.2540499505 -10.2540499505 Force two-norm initial, final = 0.0630632 1.50004e-10 Force max component initial, final = 0.0584915 1.11578e-10 Final line search alpha, max atom move = 1 1.11578e-10 Iterations, force evaluations = 1153 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.991 | 22.991 | 22.991 | 0.0 | 97.85 Neigh | 0.040019 | 0.040019 | 0.040019 | 0.0 | 0.17 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.52 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.01 Other | | 0.3423 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 698957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698957 -10.258004 -10.258004 -7.5403833 5.5281355 -6.4659319 -21.683354 -10.258004 0 699000 -10.258246 -10.258246 -0.27068209 -0.63474449 0.58572993 -0.76303172 -10.258246 0 699100 -10.258257 -10.258257 0.73912224 1.0488923 0.45047991 0.71799452 -10.258257 0 699200 -10.25826 -10.25826 -0.068028253 0.084955677 0.068122574 -0.35716301 -10.25826 0 699300 -10.258261 -10.258261 -0.00084867529 -0.16790659 0.043382599 0.12197796 -10.258261 0 699400 -10.258261 -10.258261 0.012582157 0.0039575733 0.025364241 0.0084246559 -10.258261 0 699500 -10.258261 -10.258261 0.015960394 0.007942313 0.025209727 0.014729141 -10.258261 0 699600 -10.258261 -10.258261 0.00058779351 -3.5537736e-06 0.00104855 0.00071838426 -10.258261 0 699663 -10.258261 -10.258261 1.0835301e-07 5.4842005e-07 2.3750877e-06 -2.5984487e-06 -10.258261 0 Loop time of 14.3503 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2580041019 -10.2582614869 -10.2582614869 Force two-norm initial, final = 0.062194 1.58518e-07 Force max component initial, final = 0.0566883 3.29046e-08 Final line search alpha, max atom move = 0.5 1.64523e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.024 | 14.024 | 14.024 | 0.0 | 97.73 Neigh | 0.039878 | 0.039878 | 0.039878 | 0.0 | 0.28 Comm | 0.075567 | 0.075567 | 0.075567 | 0.0 | 0.53 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2095 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139498 ave 139498 max 139498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139498 Ave neighs/atom = 1202.57 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 : 699663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699663 -10.261498 -10.261498 -6.0720936 6.2052165 -6.8280395 -17.593458 -10.261498 0 699700 -10.261662 -10.261662 -0.078465097 0.37536508 -0.092569702 -0.51819066 -10.261662 0 699800 -10.261671 -10.261671 -0.047230496 -0.13639089 0.024044414 -0.029345013 -10.261671 0 699900 -10.261671 -10.261671 -0.056388896 -0.069266613 -0.082639652 -0.017260423 -10.261671 0 700000 -10.261671 -10.261671 -0.0028796543 0.00084632956 -0.054555565 0.045070272 -10.261671 0 700100 -10.261671 -10.261671 -3.3776051e-05 0.0026666636 0.00051886018 -0.0032868519 -10.261671 0 700200 -10.261672 -10.261672 -0.019392897 -0.018329606 -0.020718996 -0.01913009 -10.261672 0 700300 -10.261672 -10.261672 -0.00047207515 -0.00012120255 -0.00013428944 -0.0011607335 -10.261672 0 700369 -10.261672 -10.261672 2.0751322e-07 -2.095413e-06 1.2881044e-06 1.4298483e-06 -10.261672 0 Loop time of 14.2613 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2614981285 -10.2616715013 -10.2616715013 Force two-norm initial, final = 0.0529538 6.59892e-07 Force max component initial, final = 0.0459828 1.4914e-07 Final line search alpha, max atom move = 0.5 7.45698e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 97.75 Neigh | 0.035314 | 0.035314 | 0.035314 | 0.0 | 0.25 Comm | 0.075134 | 0.075134 | 0.075134 | 0.0 | 0.53 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.2093 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139288 ave 139288 max 139288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139288 Ave neighs/atom = 1200.76 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 : 700369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700369 -10.263356 -10.263356 -3.0850831 6.6648678 -6.6739385 -9.2461787 -10.263356 0 700400 -10.263407 -10.263407 0.46381854 0.60258868 -0.16698517 0.95585213 -10.263407 0 700500 -10.26341 -10.26341 -0.020679651 0.024844624 -0.021611764 -0.065271812 -10.26341 0 700600 -10.26341 -10.26341 -0.011825887 -0.088365042 0.027224624 0.025662757 -10.26341 0 700700 -10.26341 -10.26341 -0.0037144452 -0.0087585101 0.00170125 -0.0040860757 -10.26341 0 700800 -10.26341 -10.26341 -0.0001389213 2.1367626e-05 -0.00022707147 -0.00021106006 -10.26341 0 700816 -10.26341 -10.26341 -7.9273767e-05 -0.00026520619 4.6158457e-06 2.2769043e-05 -10.26341 0 Loop time of 8.97979 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.263356118 -10.2634104418 -10.2634104418 Force two-norm initial, final = 0.0349893 9.3865e-07 Force max component initial, final = 0.0241607 6.92781e-07 Final line search alpha, max atom move = 0.5 3.46391e-07 Iterations, force evaluations = 447 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7788 | 8.7788 | 8.7788 | 0.0 | 97.76 Neigh | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.24 Comm | 0.047031 | 0.047031 | 0.047031 | 0.0 | 0.52 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1312 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139366 ave 139366 max 139366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139366 Ave neighs/atom = 1201.43 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 : 700816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700816 -10.262701 -10.262701 1.4076175 6.6575688 -5.8805978 3.4458816 -10.262701 0 700900 -10.262717 -10.262717 0.042499412 0.04547795 0.010166363 0.071853923 -10.262717 0 701000 -10.262718 -10.262718 -0.007384067 -0.033501597 0.14238046 -0.13103106 -10.262718 0 701100 -10.262718 -10.262718 -0.0059326694 -0.031372907 -0.0073802549 0.020955153 -10.262718 0 701200 -10.262718 -10.262718 -0.0068653476 -0.0016386221 0.037641045 -0.056598466 -10.262718 0 701300 -10.262718 -10.262718 0.0095242522 0.011102672 0.0092360867 0.0082339978 -10.262718 0 701400 -10.262718 -10.262718 0.002461937 0.0036995689 0.0021458696 0.0015403727 -10.262718 0 701500 -10.262718 -10.262718 0.0064297463 0.0087584218 0.0069619246 0.0035688926 -10.262718 0 701600 -10.262718 -10.262718 0.00018486221 -0.00024238447 0.00041309365 0.00038387745 -10.262718 0 701700 -10.262718 -10.262718 4.1422582e-05 3.9214083e-05 0.00013769506 -5.2641401e-05 -10.262718 0 701800 -10.262718 -10.262718 9.6419811e-07 2.1067847e-06 -5.3322557e-06 6.1180653e-06 -10.262718 0 701823 -10.262718 -10.262718 -2.8609182e-07 -1.8005169e-06 3.1177721e-07 6.304642e-07 -10.262718 0 Loop time of 20.2749 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2627009803 -10.2627179868 -10.2627179868 Force two-norm initial, final = 0.0250989 9.50107e-09 Force max component initial, final = 0.0173947 4.70387e-09 Final line search alpha, max atom move = 1 4.70387e-09 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 97.98 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 0.03 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.51 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.2976 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139431 ave 139431 max 139431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139431 Ave neighs/atom = 1201.99 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 : 701823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701823 -10.259173 -10.259173 6.7176387 6.032884 -4.4920213 18.612054 -10.259173 0 701900 -10.259348 -10.259348 -0.056435167 -0.060449488 0.14372813 -0.25258414 -10.259348 0 702000 -10.25935 -10.25935 0.17561055 0.21041041 0.1332838 0.18313745 -10.25935 0 702100 -10.259351 -10.259351 -0.11727843 -0.2145187 -0.082248378 -0.055068212 -10.259351 0 702200 -10.259351 -10.259351 -0.00075483096 0.057971305 -0.042945245 -0.017290553 -10.259351 0 702300 -10.259352 -10.259352 0.006502628 -0.022001963 0.03533362 0.0061762264 -10.259352 0 702400 -10.259352 -10.259352 -0.0013448276 -0.0022514372 -0.010519497 0.008736451 -10.259352 0 702500 -10.259352 -10.259352 -0.011984495 -0.023065997 -0.0058883654 -0.0069991228 -10.259352 0 702600 -10.259352 -10.259352 0.0069439313 -0.0023097705 0.017266003 0.0058755612 -10.259352 0 702700 -10.259352 -10.259352 0.001441032 0.0017561322 0.0025676914 -7.2763109e-07 -10.259352 0 702800 -10.259352 -10.259352 -0.00035979442 -0.003148547 0.0031142678 -0.0010451041 -10.259352 0 702900 -10.259352 -10.259352 0.0001568273 -0.00044026388 -5.6987296e-05 0.00096773306 -10.259352 0 703000 -10.259352 -10.259352 -2.106551e-05 0.00013990737 -0.0001144663 -8.86376e-05 -10.259352 0 703100 -10.259352 -10.259352 -6.8928161e-05 -5.5380932e-06 -9.7232791e-05 -0.0001040136 -10.259352 0 703200 -10.259352 -10.259352 -4.3403055e-05 1.762713e-05 -9.5657065e-05 -5.2179229e-05 -10.259352 0 703231 -10.259352 -10.259352 -7.7820639e-08 7.8678018e-09 -1.4269415e-07 -9.8635565e-08 -10.259352 0 Loop time of 28.2068 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2591729891 -10.2593515493 -10.2593515493 Force two-norm initial, final = 0.0536685 2.49002e-08 Force max component initial, final = 0.0486312 5.64251e-09 Final line search alpha, max atom move = 0.5 2.82126e-09 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.618 | 27.618 | 27.618 | 0.0 | 97.91 Neigh | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.09 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.52 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0020647 | 0.0020647 | 0.0020647 | 0.0 | 0.01 Other | | 0.4133 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 Neighbor list builds = 13 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703231 -10.253265 -10.253265 11.469229 4.6738416 -2.8968755 32.63072 -10.253265 0 703300 -10.253745 -10.253745 0.80728918 1.5974622 0.72723068 0.097174618 -10.253745 0 703400 -10.253756 -10.253756 -0.40695995 -0.42298016 -0.36873148 -0.4291682 -10.253756 0 703500 -10.253761 -10.253761 0.14066712 0.48898139 0.097627063 -0.1646071 -10.253761 0 703600 -10.253762 -10.253762 0.10037142 0.11785837 -0.013188817 0.19644471 -10.253762 0 703700 -10.253762 -10.253762 0.0056660914 0.0054588451 0.0068750154 0.0046644138 -10.253762 0 703800 -10.253762 -10.253762 -0.0063244796 -0.0053153308 -0.0045017319 -0.009156376 -10.253762 0 703900 -10.253762 -10.253762 -7.6683203e-05 -0.00015979781 -0.0013837752 0.0013135234 -10.253762 0 703937 -10.253762 -10.253762 -4.8988009e-06 -1.3057432e-05 4.6002226e-06 -6.239193e-06 -10.253762 0 Loop time of 14.1629 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2532653452 -10.253762076 -10.253762076 Force two-norm initial, final = 0.0886282 4.69528e-07 Force max component initial, final = 0.0852793 9.3605e-08 Final line search alpha, max atom move = 0.5 4.68025e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 97.77 Neigh | 0.031471 | 0.031471 | 0.031471 | 0.0 | 0.22 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 0.52 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.2082 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139257 ave 139257 max 139257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139257 Ave neighs/atom = 1200.49 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 : 703937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703937 -10.246034 -10.246034 14.638226 2.9084093 -1.4461303 42.452399 -10.246034 0 704000 -10.246813 -10.246813 0.50208702 -0.98514724 2.9783409 -0.48693257 -10.246813 0 704100 -10.246826 -10.246826 -0.014829062 0.079291992 -0.060702732 -0.063076446 -10.246826 0 704200 -10.246826 -10.246826 -0.03918238 0.21328538 -0.44013404 0.10930152 -10.246826 0 704300 -10.246827 -10.246827 0.029139043 0.02782476 0.048457063 0.011135306 -10.246827 0 704400 -10.246827 -10.246827 0.0054249875 0.0025114424 -0.0050165568 0.018780077 -10.246827 0 704500 -10.246827 -10.246827 0.00147851 0.00079340334 0.0044115015 -0.00076937481 -10.246827 0 704600 -10.246827 -10.246827 0.0014121866 0.00053731557 0.0023808707 0.0013183734 -10.246827 0 704700 -10.246827 -10.246827 0.0016116621 -0.0026162176 0.0042748152 0.0031763888 -10.246827 0 704800 -10.246827 -10.246827 -0.0012564506 -0.0014716588 -0.0010091617 -0.0012885313 -10.246827 0 704900 -10.246827 -10.246827 0.00027967487 0.00060542041 0.00013113827 0.00010246593 -10.246827 0 705000 -10.246827 -10.246827 -1.4866273e-05 -1.4983651e-05 -1.7567145e-05 -1.2048024e-05 -10.246827 0 705100 -10.246827 -10.246827 8.3310349e-08 2.7769127e-06 1.7040739e-06 -4.2310555e-06 -10.246827 0 705200 -10.246827 -10.246827 1.4731544e-07 1.3312335e-07 1.3817514e-07 1.7064784e-07 -10.246827 0 705285 -10.246827 -10.246827 8.3550679e-11 3.6918417e-11 7.7335037e-12 2.0600012e-10 -10.246827 0 Loop time of 27.0329 on 1 procs for 1348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2460337757 -10.2468265924 -10.2468265924 Force two-norm initial, final = 0.114049 8.61809e-13 Force max component initial, final = 0.11099 5.38528e-13 Final line search alpha, max atom move = 1 5.38528e-13 Iterations, force evaluations = 1348 2693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.43 | 26.43 | 26.43 | 0.0 | 97.77 Neigh | 0.063706 | 0.063706 | 0.063706 | 0.0 | 0.24 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.52 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 0.3948 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 1200.02 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 : 705285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705285 -10.238491 -10.238491 15.91557 1.1096675 -0.40695466 47.043997 -10.238491 0 705300 -10.23929 -10.23929 -3.5336 -5.5637361 -3.397073 -1.639991 -10.23929 0 705400 -10.239426 -10.239426 0.31331894 -0.33828863 0.21079143 1.067454 -10.239426 0 705500 -10.239428 -10.239428 -0.00020138342 -0.09788958 0.14304612 -0.045760689 -10.239428 0 705600 -10.239428 -10.239428 -0.075922752 0.050140012 -0.11794852 -0.15995975 -10.239428 0 705700 -10.239428 -10.239428 -0.022809199 0.0063524791 -0.050056062 -0.024724014 -10.239428 0 705800 -10.239428 -10.239428 0.00014713273 2.8254628e-05 0.00027484089 0.00013830268 -10.239428 0 705900 -10.239428 -10.239428 -3.4009847e-05 -1.439182e-05 -3.3224247e-05 -5.4413473e-05 -10.239428 0 705941 -10.239428 -10.239428 -4.8998049e-06 -2.0439802e-05 8.2705566e-06 -2.5301691e-06 -10.239428 0 Loop time of 13.3205 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.23849105 -10.2394280373 -10.2394280373 Force two-norm initial, final = 0.126043 6.02149e-08 Force max component initial, final = 0.123054 5.35005e-08 Final line search alpha, max atom move = 1 5.35005e-08 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 97.52 Neigh | 0.062435 | 0.062435 | 0.062435 | 0.0 | 0.47 Comm | 0.072126 | 0.072126 | 0.072126 | 0.0 | 0.54 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.01 Other | | 0.1949 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139033 ave 139033 max 139033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139033 Ave neighs/atom = 1198.56 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705941 -10.231289 -10.231289 15.722777 -0.34695852 0.22288402 47.292406 -10.231289 0 706000 -10.232197 -10.232197 0.19879933 -0.57622018 2.0332366 -0.86061845 -10.232197 0 706100 -10.232213 -10.232213 -0.059036555 -0.24502831 -0.02944459 0.097363233 -10.232213 0 706200 -10.232213 -10.232213 0.054068295 0.0031406488 0.10705094 0.052013297 -10.232213 0 706300 -10.232213 -10.232213 0.0057666727 0.0054438208 0.0076294181 0.0042267793 -10.232213 0 706400 -10.232213 -10.232213 -0.0042934204 -0.0043276587 -0.0095115656 0.00095896318 -10.232213 0 706500 -10.232213 -10.232213 8.6242979e-05 0.0025892332 0.0036398325 -0.0059703368 -10.232213 0 706600 -10.232213 -10.232213 -0.0096194723 -0.013968058 -0.0072906227 -0.0075997363 -10.232213 0 706700 -10.232213 -10.232213 0.001151849 -0.00067551029 0.0011262179 0.0030048395 -10.232213 0 706770 -10.232213 -10.232213 -0.00030570954 -0.00027197987 0.00029349571 -0.00093864446 -10.232213 0 Loop time of 16.5005 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2312886364 -10.2322131279 -10.2322131279 Force two-norm initial, final = 0.126651 2.76573e-06 Force max component initial, final = 0.123771 2.45643e-06 Final line search alpha, max atom move = 1 2.45643e-06 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 97.83 Neigh | 0.029405 | 0.029405 | 0.029405 | 0.0 | 0.18 Comm | 0.086419 | 0.086419 | 0.086419 | 0.0 | 0.52 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.01 Other | | 0.2412 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 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 : 706770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706770 -10.224757 -10.224757 14.591377 -1.3408518 0.54714536 44.567838 -10.224757 0 706800 -10.225508 -10.225508 1.469536 1.7553929 10.616047 -7.9628316 -10.225508 0 706900 -10.22556 -10.22556 -0.36983291 -1.2647739 0.10557297 0.049702146 -10.22556 0 707000 -10.225564 -10.225564 0.20520278 0.045450201 0.37066189 0.19949626 -10.225564 0 707100 -10.225567 -10.225567 -0.012415468 -0.18927545 0.36130691 -0.20927787 -10.225567 0 707200 -10.225569 -10.225569 -0.0020394432 -6.7710274e-05 -0.0021868002 -0.003863819 -10.225569 0 707300 -10.225569 -10.225569 -0.001179264 -0.00028486237 -0.0014014122 -0.0018515174 -10.225569 0 707373 -10.225569 -10.225569 9.6681338e-07 3.1511661e-06 3.2991156e-07 -5.8063754e-07 -10.225569 0 Loop time of 12.2288 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2247566374 -10.225568781 -10.225568781 Force two-norm initial, final = 0.119397 8.97586e-09 Force max component initial, final = 0.116706 8.25692e-09 Final line search alpha, max atom move = 1 8.25692e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.934 | 11.934 | 11.934 | 0.0 | 97.59 Neigh | 0.049131 | 0.049131 | 0.049131 | 0.0 | 0.40 Comm | 0.065241 | 0.065241 | 0.065241 | 0.0 | 0.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.01 Other | | 0.1796 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138893 ave 138893 max 138893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138893 Ave neighs/atom = 1197.35 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 : 707373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707373 -10.223979 -10.223979 3.1573262 0.75248538 -1.0197705 9.7392636 -10.223979 0 707400 -10.224018 -10.224018 0.12309031 0.2113447 -0.024837463 0.18276368 -10.224018 0 707500 -10.224022 -10.224022 0.069126291 0.046334319 0.13582481 0.025219741 -10.224022 0 707600 -10.224022 -10.224022 -0.0053782735 -0.035331232 0.011195594 0.0080008179 -10.224022 0 707700 -10.224022 -10.224022 -0.0010421924 0.0018996218 -0.0084218407 0.0033956417 -10.224022 0 707800 -10.224022 -10.224022 0.00018285374 -0.00021798607 -1.5367015e-05 0.0007819143 -10.224022 0 707900 -10.224022 -10.224022 -0.00014881716 -0.00014238898 -3.3389367e-05 -0.00027067314 -10.224022 0 708000 -10.224022 -10.224022 4.71438e-07 6.2496603e-07 6.643363e-07 1.2501166e-07 -10.224022 0 708033 -10.224022 -10.224022 -3.1483264e-09 -3.3329594e-08 -4.0785444e-08 6.4670059e-08 -10.224022 0 Loop time of 13.1643 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 = -10.2239791161 -10.2240218435 -10.2240218435 Force two-norm initial, final = 0.0262874 2.77021e-10 Force max component initial, final = 0.0255171 1.69436e-10 Final line search alpha, max atom move = 1 1.69436e-10 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 97.90 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 0.11 Comm | 0.068436 | 0.068436 | 0.068436 | 0.0 | 0.52 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.1923 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 1197.63 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 : 708033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708033 -10.217469 -10.217469 13.035969 -1.8157945 0.43562132 40.48808 -10.217469 0 708100 -10.218117 -10.218117 -2.0995552 1.1941593 -2.2902628 -5.2025621 -10.218117 0 708200 -10.218135 -10.218135 -0.046095854 -0.025068319 0.024462605 -0.13768185 -10.218135 0 708300 -10.218135 -10.218135 0.061348054 0.17499083 0.085071546 -0.07601821 -10.218135 0 708400 -10.218135 -10.218135 -0.0059467511 0.10149789 -0.13998583 0.020647691 -10.218135 0 708500 -10.218135 -10.218135 -0.0019311285 -0.0062672842 -0.0037634453 0.004237344 -10.218135 0 708600 -10.218135 -10.218135 0.0036397207 0.0033206899 0.0032758899 0.0043225823 -10.218135 0 708700 -10.218135 -10.218135 -0.00028399151 -0.00033633205 -0.00048416426 -3.1478228e-05 -10.218135 0 708750 -10.218135 -10.218135 5.6673848e-05 8.0023069e-05 -0.0002111439 0.00030114237 -10.218135 0 Loop time of 14.4425 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2174690362 -10.218135033 -10.218135033 Force two-norm initial, final = 0.108514 9.89371e-07 Force max component initial, final = 0.106093 7.89088e-07 Final line search alpha, max atom move = 1 7.89088e-07 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 97.54 Neigh | 0.065921 | 0.065921 | 0.065921 | 0.0 | 0.46 Comm | 0.077114 | 0.077114 | 0.077114 | 0.0 | 0.53 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.2103 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 708750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708750 -10.21261 -10.21261 11.134329 -2.0664573 0.48094041 34.988505 -10.21261 0 708800 -10.213091 -10.213091 -0.86385623 -0.86416216 -2.6823008 0.95489426 -10.213091 0 708900 -10.21311 -10.21311 -0.055931886 -0.022890142 -0.15169342 0.0067878992 -10.21311 0 709000 -10.21311 -10.21311 0.030553652 0.032528876 -0.14979485 0.20892693 -10.21311 0 709100 -10.21311 -10.21311 -0.07990919 -0.10271964 -0.081952688 -0.055055244 -10.21311 0 709200 -10.213111 -10.213111 0.0012648927 0.001246199 0.0067697004 -0.0042212213 -10.213111 0 709300 -10.213111 -10.213111 0.00068000869 0.00067198687 0.0010665679 0.00030147131 -10.213111 0 709301 -10.213111 -10.213111 -1.5798175e-05 0.00010208829 -4.3829334e-05 -0.00010565348 -10.213111 0 Loop time of 11.2004 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2126102249 -10.2131105663 -10.2131105663 Force two-norm initial, final = 0.0938439 4.87485e-07 Force max component initial, final = 0.0917289 2.76988e-07 Final line search alpha, max atom move = 1 2.76988e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 97.62 Neigh | 0.041059 | 0.041059 | 0.041059 | 0.0 | 0.37 Comm | 0.059649 | 0.059649 | 0.059649 | 0.0 | 0.53 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.01 Other | | 0.1647 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 709301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709301 -10.208589 -10.208589 9.2339668 -2.0641835 0.46009886 29.305985 -10.208589 0 709400 -10.208939 -10.208939 -0.37324627 -0.89747942 0.017206168 -0.23946556 -10.208939 0 709500 -10.208941 -10.208941 0.07812928 0.36305792 0.16996117 -0.29863126 -10.208941 0 709600 -10.208942 -10.208942 -0.021905878 -0.27872822 0.13391808 0.079092506 -10.208942 0 709700 -10.208943 -10.208943 0.017288537 0.17407714 -0.10288945 -0.019322076 -10.208943 0 709800 -10.208943 -10.208943 0.00095860998 -0.0023660093 0.0033974565 0.0018443827 -10.208943 0 709900 -10.208943 -10.208943 0.0044823548 0.0062867875 0.0039693571 0.0031909198 -10.208943 0 710000 -10.208943 -10.208943 0.0011999428 -0.0006019618 0.0012767805 0.0029250096 -10.208943 0 710100 -10.208943 -10.208943 3.3615002e-06 1.6111405e-06 8.2019991e-06 2.7136096e-07 -10.208943 0 710200 -10.208943 -10.208943 -8.9543373e-08 -4.0487662e-07 -1.0772971e-07 2.4397621e-07 -10.208943 0 710300 -10.208943 -10.208943 8.0103801e-08 2.9243193e-07 5.9630539e-09 -5.8083575e-08 -10.208943 0 710400 -10.208943 -10.208943 -3.275274e-10 5.4791157e-11 -2.5121455e-10 -7.861588e-10 -10.208943 0 710417 -10.208943 -10.208943 -1.7494069e-11 5.542873e-11 4.5943552e-11 -1.5385449e-10 -10.208943 0 Loop time of 22.6237 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 = -10.2085890884 -10.2089428581 -10.2089428581 Force two-norm initial, final = 0.0786579 4.82324e-13 Force max component initial, final = 0.0768655 4.03539e-13 Final line search alpha, max atom move = 1 4.03539e-13 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 97.81 Neigh | 0.04504 | 0.04504 | 0.04504 | 0.0 | 0.20 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.52 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.3305 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138983 ave 138983 max 138983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138983 Ave neighs/atom = 1198.13 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 : 710417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710417 -10.20537 -10.20537 7.3715653 -1.8626576 0.39533765 23.582016 -10.20537 0 710500 -10.205601 -10.205601 0.029092144 0.48404898 -0.18615497 -0.21061758 -10.205601 0 710600 -10.205602 -10.205602 0.077235101 0.040580632 0.045243026 0.14588164 -10.205602 0 710700 -10.205602 -10.205602 0.0174301 0.023522748 0.017807039 0.010960512 -10.205602 0 710800 -10.205602 -10.205602 -0.0087636374 -0.012463244 -0.0002409553 -0.013586713 -10.205602 0 710900 -10.205602 -10.205602 0.0024142565 -0.0017901957 0.0012437704 0.0077891947 -10.205602 0 711000 -10.205602 -10.205602 -0.00012507961 0.0004388179 -0.00046076901 -0.00035328771 -10.205602 0 711100 -10.205602 -10.205602 -4.9359293e-06 -2.8108236e-05 9.1353449e-06 4.1651034e-06 -10.205602 0 711124 -10.205602 -10.205602 -3.9040431e-08 -1.288762e-07 1.1032624e-07 -9.8571332e-08 -10.205602 0 Loop time of 14.249 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2053698317 -10.2056021881 -10.2056021881 Force two-norm initial, final = 0.0633388 2.84447e-08 Force max component initial, final = 0.0618761 8.18191e-09 Final line search alpha, max atom move = 0.5 4.09095e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 97.82 Neigh | 0.025401 | 0.025401 | 0.025401 | 0.0 | 0.18 Comm | 0.074404 | 0.074404 | 0.074404 | 0.0 | 0.52 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.209 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 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 : 711124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711124 -10.202915 -10.202915 5.5955463 -1.5433516 0.30276685 18.027224 -10.202915 0 711200 -10.203051 -10.203051 -0.65821409 -0.61484817 0.52342093 -1.883215 -10.203051 0 711300 -10.203052 -10.203052 0.069926101 0.078514012 -0.012903952 0.14416824 -10.203052 0 711400 -10.203053 -10.203053 0.083977365 0.03744606 0.10120542 0.11328061 -10.203053 0 711500 -10.203053 -10.203053 -0.010247858 -0.016100057 -0.0086886497 -0.0059548662 -10.203053 0 711600 -10.203053 -10.203053 -0.0094407087 -0.0075693965 -0.001827461 -0.018925269 -10.203053 0 711700 -10.203053 -10.203053 -0.0089308716 -0.0078033894 -0.0031349798 -0.015854246 -10.203053 0 711800 -10.203053 -10.203053 -0.002390873 -0.004400603 -0.0012484312 -0.0015235848 -10.203053 0 711900 -10.203053 -10.203053 1.793866e-05 0.0002576596 -0.000151296 -5.2547618e-05 -10.203053 0 712000 -10.203053 -10.203053 -2.2052563e-07 3.2762077e-08 -2.328249e-07 -4.6151407e-07 -10.203053 0 712100 -10.203053 -10.203053 4.8086345e-07 5.3251811e-07 6.4387502e-07 2.6619722e-07 -10.203053 0 712189 -10.203053 -10.203053 -2.5541473e-11 -1.7037121e-10 -8.7117159e-11 1.8086395e-10 -10.203053 0 Loop time of 21.7015 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2029147032 -10.2030525426 -10.2030525426 Force two-norm initial, final = 0.0484468 1.1326e-12 Force max component initial, final = 0.047316 4.74715e-13 Final line search alpha, max atom move = 1 4.74715e-13 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.243 | 21.243 | 21.243 | 0.0 | 97.89 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 0.12 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.52 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.01 Other | | 0.3181 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138835 ave 138835 max 138835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138835 Ave neighs/atom = 1196.85 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 : 712189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712189 -10.201191 -10.201191 3.8957807 -1.1443326 0.20539733 12.626277 -10.201191 0 712200 -10.201246 -10.201246 0.26732877 2.5700221 -1.6954101 -0.07262571 -10.201246 0 712300 -10.20126 -10.20126 -0.0051044188 0.0054387668 0.011346563 -0.032098587 -10.20126 0 712400 -10.20126 -10.20126 -0.00059415126 0.0031253096 -0.012783397 0.0078756334 -10.20126 0 712500 -10.20126 -10.20126 0.00074961319 -0.00082503994 0.00188059 0.0011932895 -10.20126 0 712513 -10.20126 -10.20126 -0.0012846974 -0.0014662718 -0.00028632963 -0.0021014906 -10.20126 0 Loop time of 6.61876 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.201191177 -10.2012603459 -10.2012603459 Force two-norm initial, final = 0.0339523 6.79847e-06 Force max component initial, final = 0.0331483 5.51716e-06 Final line search alpha, max atom move = 1 5.51716e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4686 | 6.4686 | 6.4686 | 0.0 | 97.73 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 0.28 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.53 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.01 Other | | 0.09643 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712513 -10.200175 -10.200175 2.2718824 -0.69137 0.10618934 7.4008277 -10.200175 0 712600 -10.2002 -10.2002 0.32319646 0.19504261 0.42569196 0.3488548 -10.2002 0 712700 -10.2002 -10.2002 0.017386669 0.005706029 -0.022878904 0.069332883 -10.2002 0 712800 -10.2002 -10.2002 0.0014515377 0.00288811 0.0005233171 0.00094318602 -10.2002 0 712900 -10.2002 -10.2002 0.0013830312 0.000399331 0.0021578135 0.0015919492 -10.2002 0 713000 -10.2002 -10.2002 7.3443478e-06 -7.2879638e-05 4.0497575e-05 5.4415106e-05 -10.2002 0 713100 -10.2002 -10.2002 -2.5818024e-07 -4.2563673e-07 -3.855509e-08 -3.1034889e-07 -10.2002 0 713200 -10.2002 -10.2002 2.3855573e-08 3.6392366e-08 3.754793e-08 -2.3735779e-09 -10.2002 0 713300 -10.2002 -10.2002 2.1199487e-09 4.5191645e-09 -6.668489e-10 2.5075304e-09 -10.2002 0 713327 -10.2002 -10.2002 -1.4170665e-09 -1.0784732e-09 1.1086076e-09 -4.2813339e-09 -10.2002 0 Loop time of 16.3649 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2001749183 -10.2001997481 -10.2001997481 Force two-norm initial, final = 0.0199171 1.20754e-11 Force max component initial, final = 0.0194331 1.1242e-11 Final line search alpha, max atom move = 1 1.1242e-11 Iterations, force evaluations = 814 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 97.94 Neigh | 0.014194 | 0.014194 | 0.014194 | 0.0 | 0.09 Comm | 0.083877 | 0.083877 | 0.083877 | 0.0 | 0.51 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.2378 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 713327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713327 -10.199851 -10.199851 0.74269573 -0.20957452 0.043062266 2.3945995 -10.199851 0 713400 -10.199855 -10.199855 -0.064788402 -0.15895854 -0.04169641 0.0062897417 -10.199855 0 713500 -10.199855 -10.199855 -0.0065454148 0.0075298918 -0.015756395 -0.011409741 -10.199855 0 713600 -10.199855 -10.199855 -0.0042314693 -0.0019376808 8.05773e-05 -0.010837304 -10.199855 0 713700 -10.199855 -10.199855 -0.003190913 0.00082770609 -0.0072218209 -0.0031786242 -10.199855 0 713800 -10.199855 -10.199855 0.00044200165 0.0045533959 0.00120724 -0.004434631 -10.199855 0 713868 -10.199855 -10.199855 -0.00035711622 -0.00074449949 3.5239336e-05 -0.00036208852 -10.199855 0 Loop time of 10.8791 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.199851284 -10.1998546854 -10.1998546854 Force two-norm initial, final = 0.00647776 2.38118e-06 Force max component initial, final = 0.00628841 1.95519e-06 Final line search alpha, max atom move = 1 1.95519e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.95 Neigh | 0.0044773 | 0.0044773 | 0.0044773 | 0.0 | 0.04 Comm | 0.056367 | 0.056367 | 0.056367 | 0.0 | 0.52 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.1608 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 1196.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713868 -10.200216 -10.200216 -0.77253496 0.2387381 -0.072786217 -2.4835568 -10.200216 0 713900 -10.200219 -10.200219 -0.0050607287 -0.036799616 0.029035034 -0.007417604 -10.200219 0 714000 -10.200219 -10.200219 -0.054281752 -0.083961581 -0.030931351 -0.047952323 -10.200219 0 714100 -10.20022 -10.20022 -0.007013196 -0.0063429402 -0.037649346 0.022952698 -10.20022 0 714200 -10.20022 -10.20022 -0.00037065937 0.00099489908 -0.0011576399 -0.00094923723 -10.20022 0 714300 -10.20022 -10.20022 -1.6910247e-05 0.00014445608 -0.00021348524 1.8298424e-05 -10.20022 0 714337 -10.20022 -10.20022 0.00060624377 0.0003882359 0.00061301961 0.00081747581 -10.20022 0 Loop time of 9.54742 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2002158926 -10.2002195317 -10.2002195317 Force two-norm initial, final = 0.00671969 2.95036e-06 Force max component initial, final = 0.00652225 2.14683e-06 Final line search alpha, max atom move = 1 2.14683e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3523 | 9.3523 | 9.3523 | 0.0 | 97.96 Neigh | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.06 Comm | 0.049039 | 0.049039 | 0.049039 | 0.0 | 0.51 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1392 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138799 ave 138799 max 138799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138799 Ave neighs/atom = 1196.54 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714337 -10.201275 -10.201275 -2.2324242 0.68896388 -0.14401304 -7.2422235 -10.201275 0 714400 -10.201299 -10.201299 -0.036634946 -0.43091198 -0.12255365 0.44356078 -10.201299 0 714500 -10.2013 -10.2013 0.032595301 -0.029249251 0.039336952 0.0876982 -10.2013 0 714600 -10.2013 -10.2013 -0.013929104 -0.072778707 0.054881113 -0.023889717 -10.2013 0 714700 -10.2013 -10.2013 -0.0017175493 -0.0046929053 -0.002777826 0.0023180835 -10.2013 0 714800 -10.2013 -10.2013 -0.0014618 0.0038869885 -0.0043826533 -0.0038897351 -10.2013 0 714900 -10.2013 -10.2013 -1.789363e-05 5.4376685e-05 -8.9478982e-05 -1.8578592e-05 -10.2013 0 715000 -10.2013 -10.2013 -1.1114718e-05 -3.1262958e-05 -2.7796067e-05 2.571487e-05 -10.2013 0 715100 -10.2013 -10.2013 -3.676115e-07 -2.8484758e-07 -4.4557805e-07 -3.7240887e-07 -10.2013 0 715200 -10.2013 -10.2013 1.4455079e-07 1.071179e-07 4.7765921e-08 2.7876854e-07 -10.2013 0 715300 -10.2013 -10.2013 -7.928829e-09 -9.077129e-09 -8.2241355e-09 -6.4852226e-09 -10.2013 0 715380 -10.2013 -10.2013 -1.4834741e-10 -2.1948983e-10 -9.7707594e-11 -1.2784481e-10 -10.2013 0 Loop time of 21.2466 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2012749508 -10.2012999471 -10.2012999471 Force two-norm initial, final = 0.0194918 8.26734e-13 Force max component initial, final = 0.0190186 5.76331e-13 Final line search alpha, max atom move = 1 5.76331e-13 Iterations, force evaluations = 1043 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.813 | 20.813 | 20.813 | 0.0 | 97.96 Neigh | 0.0083344 | 0.0083344 | 0.0083344 | 0.0 | 0.04 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.51 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.01 Other | | 0.3139 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 1196.36 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715380 -10.203045 -10.203045 -3.6879014 1.082976 -0.21774531 -11.928935 -10.203045 0 715400 -10.203103 -10.203103 -0.1845442 -0.003296755 -0.2690033 -0.28133255 -10.203103 0 715500 -10.203112 -10.203112 -0.019859988 -0.061720115 -0.044862266 0.047002418 -10.203112 0 715600 -10.203112 -10.203112 -0.088407486 -0.1775966 -0.088872702 0.0012468444 -10.203112 0 715700 -10.203112 -10.203112 -0.0099754993 0.052658833 -0.059629457 -0.022955874 -10.203112 0 715800 -10.203112 -10.203112 -0.0076992279 0.00064722469 -0.003577412 -0.020167496 -10.203112 0 715900 -10.203112 -10.203112 -2.8802636e-05 7.5050247e-05 -6.6644974e-05 -9.4813182e-05 -10.203112 0 716000 -10.203112 -10.203112 -3.198006e-06 -4.0143607e-08 -3.6596698e-05 2.7042823e-05 -10.203112 0 716086 -10.203112 -10.203112 3.8016883e-08 -5.2640334e-07 6.3362876e-07 6.8252248e-09 -10.203112 0 Loop time of 14.206 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2030445317 -10.2031119734 -10.2031119734 Force two-norm initial, final = 0.0320765 6.00139e-09 Force max component initial, final = 0.0313229 1.66351e-09 Final line search alpha, max atom move = 0.5 8.31757e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 97.90 Neigh | 0.016286 | 0.016286 | 0.016286 | 0.0 | 0.11 Comm | 0.073725 | 0.073725 | 0.073725 | 0.0 | 0.52 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.2074 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 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 : 716086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716086 -10.205551 -10.205551 -5.1201066 1.4224517 -0.29243876 -16.490333 -10.205551 0 716100 -10.205658 -10.205658 -1.3299202 -2.7068495 -0.20721187 -1.0756991 -10.205658 0 716200 -10.205682 -10.205682 -0.037992496 0.016081184 -0.034795581 -0.095263091 -10.205682 0 716300 -10.205682 -10.205682 -0.004734344 -0.00027518162 -0.015176161 0.0012483102 -10.205682 0 716400 -10.205682 -10.205682 -0.0011392991 -0.0038613753 0.0024413638 -0.0019978859 -10.205682 0 716500 -10.205682 -10.205682 -0.0002850339 -0.00027735372 -0.00044088501 -0.00013686298 -10.205682 0 716600 -10.205682 -10.205682 5.3123642e-05 6.4531069e-05 5.9721715e-05 3.5118143e-05 -10.205682 0 716700 -10.205682 -10.205682 -1.0071443e-08 -1.4751907e-08 -8.146987e-09 -7.3154348e-09 -10.205682 0 716732 -10.205682 -10.205682 -2.2859368e-09 -2.1537083e-09 -7.2554352e-09 2.5513332e-09 -10.205682 0 Loop time of 13.0391 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2055510316 -10.2056821377 -10.2056821377 Force two-norm initial, final = 0.0443217 5.66806e-11 Force max component initial, final = 0.0432926 1.90437e-11 Final line search alpha, max atom move = 1 1.90437e-11 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 97.88 Neigh | 0.016136 | 0.016136 | 0.016136 | 0.0 | 0.12 Comm | 0.067933 | 0.067933 | 0.067933 | 0.0 | 0.52 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.01 Other | | 0.1917 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138858 ave 138858 max 138858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138858 Ave neighs/atom = 1197.05 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 : 716732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716732 -10.208828 -10.208828 -6.5829002 1.6259864 -0.36654593 -21.008141 -10.208828 0 716800 -10.209039 -10.209039 0.79200758 0.7248976 1.0816982 0.56942698 -10.209039 0 716900 -10.209044 -10.209044 -0.082189986 -0.0089059594 -0.1548417 -0.082822303 -10.209044 0 717000 -10.209044 -10.209044 -0.011339232 -0.043291112 -0.022434571 0.031707985 -10.209044 0 717100 -10.209044 -10.209044 -0.0051996444 -0.0047918175 -0.0064246588 -0.004382457 -10.209044 0 717200 -10.209044 -10.209044 -0.0021497496 -0.00090630667 -0.0039240858 -0.0016188562 -10.209044 0 717300 -10.209044 -10.209044 0.00030888772 0.0003513211 0.00034490122 0.00023044084 -10.209044 0 717367 -10.209044 -10.209044 6.8141334e-05 -2.4758436e-05 0.00013236953 9.6812904e-05 -10.209044 0 Loop time of 12.6549 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2088279002 -10.2090443438 -10.2090443438 Force two-norm initial, final = 0.0564192 4.62769e-07 Force max component initial, final = 0.0551396 3.47329e-07 Final line search alpha, max atom move = 1 3.47329e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.384 | 12.384 | 12.384 | 0.0 | 97.86 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.14 Comm | 0.066554 | 0.066554 | 0.066554 | 0.0 | 0.53 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.01 Other | | 0.1851 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138847 ave 138847 max 138847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138847 Ave neighs/atom = 1196.96 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 : 717367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717367 -10.212911 -10.212911 -8.0342889 1.7039551 -0.41052734 -25.396295 -10.212911 0 717400 -10.213197 -10.213197 -0.2667571 1.1397162 -1.6383151 -0.3016724 -10.213197 0 717500 -10.213228 -10.213228 -0.081151992 -0.83808393 0.83406804 -0.23944009 -10.213228 0 717600 -10.213233 -10.213233 0.082679055 0.2415071 -0.062511926 0.069041987 -10.213233 0 717700 -10.213234 -10.213234 0.029208472 -0.1945092 0.33643971 -0.054305095 -10.213234 0 717800 -10.213234 -10.213234 -0.024738572 -0.031416712 -0.067046685 0.024247682 -10.213234 0 717900 -10.213234 -10.213234 -0.0064059673 -0.01552985 0.024834007 -0.028522059 -10.213234 0 718000 -10.213234 -10.213234 -0.0076113555 -0.0078423644 -0.020648128 0.0056564259 -10.213234 0 718100 -10.213234 -10.213234 0.00012955198 2.9263751e-05 -0.0010739724 0.0014333646 -10.213234 0 718200 -10.213234 -10.213234 0.00046630048 -0.0001386346 0.00034979029 0.0011877458 -10.213234 0 718300 -10.213234 -10.213234 8.5510352e-05 0.00017625653 0.00069911037 -0.00061883584 -10.213234 0 718400 -10.213234 -10.213234 0.00021815502 0.00055231476 0.00028044253 -0.00017829222 -10.213234 0 718500 -10.213234 -10.213234 -4.4492273e-05 -0.00013466307 -9.8294328e-05 9.9480575e-05 -10.213234 0 718600 -10.213234 -10.213234 -0.00021906261 -0.00027958302 -0.00023536837 -0.00014223643 -10.213234 0 718694 -10.213234 -10.213234 3.4326932e-05 3.8062101e-05 3.8512596e-05 2.64061e-05 -10.213234 0 Loop time of 26.7302 on 1 procs for 1327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2129113366 -10.2132343506 -10.2132343506 Force two-norm initial, final = 0.0681516 1.58864e-07 Force max component initial, final = 0.0666359 1.01016e-07 Final line search alpha, max atom move = 1 1.01016e-07 Iterations, force evaluations = 1327 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 97.80 Neigh | 0.055228 | 0.055228 | 0.055228 | 0.0 | 0.21 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.52 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 0.3908 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 1197.68 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 : 718694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718694 -10.217832 -10.217832 -9.4736835 1.6421733 -0.43000984 -29.633214 -10.217832 0 718700 -10.21813 -10.21813 1.6932102 2.39454 2.8120085 -0.12691793 -10.21813 0 718800 -10.218273 -10.218273 1.0960528 2.0270806 0.51695753 0.74412039 -10.218273 0 718900 -10.218279 -10.218279 -0.16684369 0.32227749 -0.3121671 -0.51064145 -10.218279 0 719000 -10.218281 -10.218281 0.096335299 0.082813345 0.006348662 0.19984389 -10.218281 0 719100 -10.218281 -10.218281 0.010053606 0.027471261 0.015531654 -0.012842096 -10.218281 0 719200 -10.218281 -10.218281 0.0076163216 -0.0061796821 0.0036695639 0.025359083 -10.218281 0 719300 -10.218281 -10.218281 0.017304484 0.016363519 0.037150614 -0.0016006802 -10.218281 0 719400 -10.218281 -10.218281 -0.0081634537 -0.0066110636 -0.010403091 -0.0074762069 -10.218281 0 719500 -10.218281 -10.218281 -0.0065167078 -0.0031921337 -0.0038606334 -0.012497356 -10.218281 0 719600 -10.218281 -10.218281 0.0050701529 0.0080940122 0.010308673 -0.0031922265 -10.218281 0 719700 -10.218281 -10.218281 -0.00098966104 -0.0037412542 -0.0038434652 0.0046157363 -10.218281 0 719800 -10.218281 -10.218281 0.0029428094 0.0036157165 0.0021593641 0.0030533475 -10.218281 0 719900 -10.218281 -10.218281 7.2923172e-05 0.00077906735 -0.00026250681 -0.00029779102 -10.218281 0 720000 -10.218281 -10.218281 -0.00016554722 -0.00025558453 -0.00024715322 6.0960989e-06 -10.218281 0 720100 -10.218281 -10.218281 -7.99283e-06 -1.6484753e-05 -1.8784676e-05 1.1290939e-05 -10.218281 0 Loop time of 28.3491 on 1 procs for 1406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.217832375 -10.2182811534 -10.2182811534 Force two-norm initial, final = 0.0794596 1.03931e-07 Force max component initial, final = 0.077723 4.92493e-08 Final line search alpha, max atom move = 0.5 2.46247e-08 Iterations, force evaluations = 1406 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.73 | 27.73 | 27.73 | 0.0 | 97.82 Neigh | 0.054882 | 0.054882 | 0.054882 | 0.0 | 0.19 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.52 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.01 Other | | 0.4133 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 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 : 720100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720100 -10.223602 -10.223602 -10.823795 1.3991356 -0.39302038 -33.477501 -10.223602 0 720200 -10.22418 -10.22418 -0.16409821 0.28001459 -0.51827716 -0.25403206 -10.22418 0 720300 -10.224184 -10.224184 -0.11996054 -0.38846425 0.27209717 -0.24351454 -10.224184 0 720400 -10.224186 -10.224186 0.079426157 -0.13939524 0.39186415 -0.014190439 -10.224186 0 720500 -10.224189 -10.224189 0.077279913 0.11940644 0.11151153 0.00092176585 -10.224189 0 720600 -10.224189 -10.224189 -0.0013501994 0.0035458781 -0.0085628591 0.00096638284 -10.224189 0 720700 -10.224189 -10.224189 0.0080546024 0.015347734 0.00034053048 0.0084755427 -10.224189 0 720800 -10.224189 -10.224189 -0.0017383305 0.0014641773 -0.0013029969 -0.0053761719 -10.224189 0 720900 -10.224189 -10.224189 -1.0888845e-05 -9.81126e-06 -1.8604092e-05 -4.2511833e-06 -10.224189 0 720951 -10.224189 -10.224189 1.1256955e-05 1.2870367e-05 1.0697613e-05 1.0202886e-05 -10.224189 0 Loop time of 17.0868 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2236020595 -10.2241890661 -10.2241890661 Force two-norm initial, final = 0.0897108 5.35073e-08 Force max component initial, final = 0.0877663 3.3722e-08 Final line search alpha, max atom move = 1 3.3722e-08 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 97.66 Neigh | 0.058938 | 0.058938 | 0.058938 | 0.0 | 0.34 Comm | 0.091077 | 0.091077 | 0.091077 | 0.0 | 0.53 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.01 Other | | 0.2491 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138890 ave 138890 max 138890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138890 Ave neighs/atom = 1197.33 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 : 720951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720951 -10.230183 -10.230183 -12.020285 0.92319696 -0.23808905 -36.745963 -10.230183 0 721000 -10.230857 -10.230857 -0.70358633 0.60720783 -1.805368 -0.91259879 -10.230857 0 721100 -10.230903 -10.230903 -0.04396634 -0.17338129 0.070891488 -0.029409212 -10.230903 0 721200 -10.230906 -10.230906 -0.023814217 0.026220788 0.011753558 -0.109417 -10.230906 0 721300 -10.230907 -10.230907 -0.17612766 -0.11606235 -0.24242064 -0.16989999 -10.230907 0 721400 -10.230907 -10.230907 -0.00090588158 -0.038874105 0.012816354 0.023340106 -10.230907 0 721500 -10.230907 -10.230907 -0.0026861657 -0.0054609371 -0.011486746 0.0088891859 -10.230907 0 721600 -10.230907 -10.230907 0.014080259 0.0090319565 0.0089506717 0.024258148 -10.230907 0 721700 -10.230907 -10.230907 -0.011960047 -0.004956077 -0.012947489 -0.017976576 -10.230907 0 721800 -10.230907 -10.230907 -0.00037501807 -0.00016762423 -0.0016255227 0.0006680927 -10.230907 0 721889 -10.230907 -10.230907 -0.00096098916 -0.0011352195 -0.0020647272 0.00031697928 -10.230907 0 Loop time of 19.142 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2301831373 -10.2309070463 -10.2309070463 Force two-norm initial, final = 0.0984151 6.26981e-06 Force max component initial, final = 0.0962863 5.4076e-06 Final line search alpha, max atom move = 1 5.4076e-06 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 97.52 Neigh | 0.090028 | 0.090028 | 0.090028 | 0.0 | 0.47 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.54 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.2798 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 1197.41 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 : 721889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721889 -10.237446 -10.237446 -12.986914 0.04037718 0.012086544 -39.013206 -10.237446 0 721900 -10.238112 -10.238112 -1.143561 -1.5106437 -1.5696182 -0.35042114 -10.238112 0 722000 -10.238278 -10.238278 -0.040670601 0.51166526 -0.88318755 0.24951048 -10.238278 0 722100 -10.238279 -10.238279 -0.001668778 0.3764971 -0.13369811 -0.24780532 -10.238279 0 722200 -10.23828 -10.23828 0.029220272 0.086613004 0.081501193 -0.080453382 -10.23828 0 722300 -10.23828 -10.23828 -0.006348633 -0.0021132062 -0.020216402 0.003283709 -10.23828 0 722400 -10.23828 -10.23828 0.015178833 0.023715756 0.0080251181 0.013795624 -10.23828 0 722500 -10.23828 -10.23828 0.003025951 0.0010422973 0.0036995962 0.0043359595 -10.23828 0 722600 -10.23828 -10.23828 0.00067951052 0.00061197838 0.0013123036 0.00011424958 -10.23828 0 722700 -10.23828 -10.23828 2.7190383e-05 3.9114446e-05 -3.3386175e-05 7.5842877e-05 -10.23828 0 722800 -10.23828 -10.23828 -2.9797254e-07 -4.1051398e-07 -4.8164494e-07 -1.7586919e-09 -10.23828 0 722815 -10.23828 -10.23828 2.308472e-07 6.2196006e-08 9.2693521e-07 -2.9658961e-07 -10.23828 0 Loop time of 18.8458 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2374462911 -10.2382801036 -10.2382801036 Force two-norm initial, final = 0.104457 3.66552e-09 Force max component initial, final = 0.102171 2.42628e-09 Final line search alpha, max atom move = 0.5 1.21314e-09 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 97.63 Neigh | 0.070774 | 0.070774 | 0.070774 | 0.0 | 0.38 Comm | 0.09991 | 0.09991 | 0.09991 | 0.0 | 0.53 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.01 Other | | 0.2743 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139043 ave 139043 max 139043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139043 Ave neighs/atom = 1198.65 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 : 722815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722815 -10.245104 -10.245104 -13.346067 -1.1018338 0.54279577 -39.479162 -10.245104 0 722900 -10.245963 -10.245963 -0.64093247 -0.87587927 -0.58495276 -0.46196539 -10.245963 0 723000 -10.245971 -10.245971 -0.033172037 -0.13946805 0.16603834 -0.1260864 -10.245971 0 723100 -10.245974 -10.245974 0.024987194 0.07864673 0.18200542 -0.18569057 -10.245974 0 723200 -10.245976 -10.245976 0.16602885 0.15056904 -0.068390523 0.41590802 -10.245976 0 723300 -10.245976 -10.245976 -0.0009115055 0.004238155 -0.01007427 0.0031015985 -10.245976 0 723400 -10.245976 -10.245976 0.00011166092 -0.0020619024 0.0024470281 -5.0142909e-05 -10.245976 0 723500 -10.245976 -10.245976 4.326456e-07 2.1717623e-05 -1.2478633e-05 -7.9410531e-06 -10.245976 0 723521 -10.245976 -10.245976 5.414269e-09 9.3316428e-08 4.6925107e-08 -1.2399873e-07 -10.245976 0 Loop time of 14.3759 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2451038093 -10.2459761725 -10.2459761725 Force two-norm initial, final = 0.105769 4.58437e-09 Force max component initial, final = 0.103332 1.02098e-09 Final line search alpha, max atom move = 0.5 5.10488e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.025 | 14.025 | 14.025 | 0.0 | 97.56 Neigh | 0.060849 | 0.060849 | 0.060849 | 0.0 | 0.42 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.54 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.2111 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139068 ave 139068 max 139068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139068 Ave neighs/atom = 1198.86 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 : 723521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723521 -10.252621 -10.252621 -12.866436 -2.6954283 1.4139439 -37.317824 -10.252621 0 723600 -10.253394 -10.253394 0.32260751 1.2462327 0.43850131 -0.7169115 -10.253394 0 723700 -10.253411 -10.253411 0.01944 0.16508313 0.05031038 -0.15707351 -10.253411 0 723800 -10.253411 -10.253411 0.11410868 0.059709363 0.1191114 0.16350527 -10.253411 0 723900 -10.253412 -10.253412 0.00094790164 -0.0061725168 0.0075569186 0.001459303 -10.253412 0 724000 -10.253412 -10.253412 -0.0024102501 -0.001161531 5.9122903e-05 -0.0061283423 -10.253412 0 724100 -10.253412 -10.253412 1.7225817e-05 0.00032796074 -0.00033816404 6.1880758e-05 -10.253412 0 724200 -10.253412 -10.253412 -6.3673354e-05 -0.00044024259 -0.00040654284 0.00065576537 -10.253412 0 724227 -10.253412 -10.253412 2.0556297e-07 -2.2435645e-06 3.280041e-06 -4.1978761e-07 -10.253412 0 Loop time of 14.2509 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2526213695 -10.2534115479 -10.2534115479 Force two-norm initial, final = 0.100265 3.32404e-07 Force max component initial, final = 0.0976186 7.29631e-08 Final line search alpha, max atom move = 0.5 3.64816e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 97.08 Neigh | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.91 Comm | 0.079381 | 0.079381 | 0.079381 | 0.0 | 0.56 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.206 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139774 ave 139774 max 139774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139774 Ave neighs/atom = 1204.95 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 : 724227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724227 -10.259177 -10.259177 -11.056438 -4.4267176 2.7107615 -31.453359 -10.259177 0 724300 -10.259732 -10.259732 1.2337971 0.698343 1.5461736 1.4568747 -10.259732 0 724400 -10.259742 -10.259742 -0.096500541 -0.14522865 -0.085818609 -0.058454363 -10.259742 0 724500 -10.259742 -10.259742 -0.023054602 -0.061025294 0.02640686 -0.034545372 -10.259742 0 724600 -10.259742 -10.259742 0.0017891827 -0.015592921 -0.0024203609 0.02338083 -10.259742 0 724700 -10.259742 -10.259742 0.0096572441 0.011811433 0.026766894 -0.0096065945 -10.259742 0 724800 -10.259742 -10.259742 -0.0074315851 -0.013893134 -0.015725143 0.0073235215 -10.259742 0 724900 -10.259742 -10.259742 0.00055879732 0.00072500207 0.00069307428 0.0002583156 -10.259742 0 724933 -10.259742 -10.259742 1.3401789e-06 -1.8030871e-07 3.8353929e-06 3.6545246e-07 -10.259742 0 Loop time of 14.236 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2591772079 -10.2597417318 -10.2597417318 Force two-norm initial, final = 0.085351 7.00079e-07 Force max component initial, final = 0.0822347 1.35688e-07 Final line search alpha, max atom move = 0.5 6.7844e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 97.46 Neigh | 0.07623 | 0.07623 | 0.07623 | 0.0 | 0.54 Comm | 0.077394 | 0.077394 | 0.077394 | 0.0 | 0.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.01 Other | | 0.2067 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139399 ave 139399 max 139399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139399 Ave neighs/atom = 1201.72 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 : 724933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724933 -10.263777 -10.263777 -7.6976022 -6.1256654 4.4190833 -21.386224 -10.263777 0 725000 -10.264039 -10.264039 -0.47682831 -0.79167952 -1.4123612 0.77355579 -10.264039 0 725100 -10.264041 -10.264041 -0.019439971 -0.01937247 0.00088120196 -0.039828645 -10.264041 0 725200 -10.264041 -10.264041 0.011413192 0.059398397 0.0063239964 -0.031482818 -10.264041 0 725300 -10.264041 -10.264041 -0.0051602447 -0.021872028 0.077245503 -0.070854209 -10.264041 0 725400 -10.264041 -10.264041 -0.0033813404 -0.020797255 0.027138932 -0.016485698 -10.264041 0 725500 -10.264041 -10.264041 4.3637054e-06 0.00027405242 -4.9438677e-05 -0.00021152262 -10.264041 0 725600 -10.264041 -10.264041 -8.0604488e-06 7.169138e-06 -2.2306815e-05 -9.0436694e-06 -10.264041 0 725634 -10.264041 -10.264041 7.2137066e-05 0.00012506722 6.432957e-05 2.7014406e-05 -10.264041 0 Loop time of 14.058 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2637774969 -10.2640411644 -10.2640411644 Force two-norm initial, final = 0.0606405 3.74749e-07 Force max component initial, final = 0.0558903 3.2677e-07 Final line search alpha, max atom move = 1 3.2677e-07 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 97.65 Neigh | 0.050675 | 0.050675 | 0.050675 | 0.0 | 0.36 Comm | 0.073965 | 0.073965 | 0.073965 | 0.0 | 0.53 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.01 Other | | 0.2039 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139496 ave 139496 max 139496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139496 Ave neighs/atom = 1202.55 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 : 725634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725634 -10.265654 -10.265654 -3.1220775 -7.3747171 6.2605132 -8.2520286 -10.265654 0 725700 -10.265701 -10.265701 -0.51367313 0.15899369 -0.67899952 -1.0210136 -10.265701 0 725800 -10.265702 -10.265702 -0.13339238 0.049930697 -0.27715236 -0.17295547 -10.265702 0 725900 -10.265702 -10.265702 0.0406426 -0.078498133 0.033599249 0.16682669 -10.265702 0 726000 -10.265702 -10.265702 -0.039050498 -0.043759009 -0.05156429 -0.021828195 -10.265702 0 726100 -10.265702 -10.265702 -0.0057325029 -0.0045186652 -0.005861354 -0.0068174896 -10.265702 0 726200 -10.265702 -10.265702 -0.0032690482 -0.0019385081 -0.0051465329 -0.0027221035 -10.265702 0 726300 -10.265702 -10.265702 -0.00015035447 -0.00019432312 -0.00012018237 -0.00013655792 -10.265702 0 726400 -10.265702 -10.265702 1.2249818e-05 1.9555484e-05 6.6426128e-06 1.0551356e-05 -10.265702 0 726500 -10.265702 -10.265702 -2.7539155e-06 -1.6487589e-06 -3.6614487e-06 -2.9515389e-06 -10.265702 0 726600 -10.265702 -10.265702 -1.8275947e-07 -9.4825139e-07 4.6633703e-08 3.5333927e-07 -10.265702 0 726691 -10.265702 -10.265702 3.7039734e-10 3.2915746e-10 4.6090744e-10 3.2112713e-10 -10.265702 0 Loop time of 21.4655 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2656541341 -10.2657023875 -10.2657023875 Force two-norm initial, final = 0.033665 4.15572e-11 Force max component initial, final = 0.0215596 9.23719e-12 Final line search alpha, max atom move = 0.5 4.6186e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.033 | 21.033 | 21.033 | 0.0 | 97.98 Neigh | 0.010593 | 0.010593 | 0.010593 | 0.0 | 0.05 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.51 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.01 Other | | 0.3109 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 1202.93 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726691 -10.264762 -10.264762 1.6616537 -7.9258301 7.7300968 5.1806942 -10.264762 0 726700 -10.264781 -10.264781 2.1320887 -0.69398884 3.5143617 3.5758932 -10.264781 0 726800 -10.264786 -10.264786 -0.0024914343 -0.041054665 -0.039369067 0.072949429 -10.264786 0 726900 -10.264787 -10.264787 -0.0036500988 0.0013721621 -0.013543284 0.0012208255 -10.264787 0 727000 -10.264787 -10.264787 0.005751738 0.010276193 0.0067428063 0.00023621441 -10.264787 0 727100 -10.264787 -10.264787 0.0070416293 0.0089783966 0.0093354306 0.0028110606 -10.264787 0 727200 -10.264787 -10.264787 0.0023060537 0.0035742271 -0.00083043578 0.0041743697 -10.264787 0 727300 -10.264787 -10.264787 -4.9330694e-05 -8.3371121e-06 -1.7976233e-05 -0.00012167874 -10.264787 0 727397 -10.264787 -10.264787 -1.1712875e-09 5.2681111e-07 -4.8099903e-07 -4.9325947e-08 -10.264787 0 Loop time of 14.1997 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2647624971 -10.2647866601 -10.2647866601 Force two-norm initial, final = 0.0321519 5.8031e-09 Force max component initial, final = 0.0207051 1.37659e-09 Final line search alpha, max atom move = 0.5 6.88293e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.908 | 13.908 | 13.908 | 0.0 | 97.95 Neigh | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 0.07 Comm | 0.073155 | 0.073155 | 0.073155 | 0.0 | 0.52 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.2073 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139494 ave 139494 max 139494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139494 Ave neighs/atom = 1202.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727397 -10.26183 -10.26183 5.4802973 -7.7302646 8.4375035 15.733653 -10.26183 0 727400 -10.261842 -10.261842 2.6078714 0.83773495 0.63727077 6.3486085 -10.261842 0 727500 -10.261959 -10.261959 0.014387182 0.043048205 -0.041926634 0.042039974 -10.261959 0 727600 -10.261959 -10.261959 0.010998824 -0.026480138 0.033668184 0.025808427 -10.261959 0 727700 -10.261959 -10.261959 -0.0052212019 0.0072998738 -0.0054140674 -0.017549412 -10.261959 0 727800 -10.261959 -10.261959 0.012196101 0.021001331 0.014217823 0.0013691501 -10.261959 0 727900 -10.261959 -10.261959 -0.0040229112 0.0020161374 -0.0085634995 -0.0055213715 -10.261959 0 728000 -10.261959 -10.261959 -0.00035542772 -0.0016950863 -0.0013219427 0.0019507458 -10.261959 0 728100 -10.261959 -10.261959 -5.6142555e-05 -8.1989712e-05 0.00019863154 -0.00028506949 -10.261959 0 728150 -10.261959 -10.261959 0.0011416477 0.0002869131 0.0012391519 0.0018988782 -10.261959 0 Loop time of 15.2672 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2618295977 -10.2619587777 -10.2619587777 Force two-norm initial, final = 0.0517063 6.06863e-06 Force max component initial, final = 0.0411043 4.96053e-06 Final line search alpha, max atom move = 1 4.96053e-06 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.939 | 14.939 | 14.939 | 0.0 | 97.85 Neigh | 0.02623 | 0.02623 | 0.02623 | 0.0 | 0.17 Comm | 0.079103 | 0.079103 | 0.079103 | 0.0 | 0.52 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2217 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139626 ave 139626 max 139626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139626 Ave neighs/atom = 1203.67 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 : 728150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728150 -10.257869 -10.257869 7.6763211 -7.0559737 8.292924 21.792013 -10.257869 0 728200 -10.258092 -10.258092 0.075329014 0.35659155 0.0049370199 -0.13554152 -10.258092 0 728300 -10.2581 -10.2581 -0.24675829 -0.22615255 -0.34342524 -0.17069709 -10.2581 0 728400 -10.2581 -10.2581 0.0043532177 0.004184843 0.00260132 0.00627349 -10.2581 0 728500 -10.2581 -10.2581 -0.00074459974 -5.0495829e-06 -0.0002051693 -0.0020235803 -10.2581 0 728503 -10.2581 -10.2581 -3.6121798e-05 -7.1442971e-05 -7.9032057e-05 4.2109634e-05 -10.2581 0 Loop time of 7.07476 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578686143 -10.2580998315 -10.2580998315 Force two-norm initial, final = 0.0649591 7.46614e-07 Force max component initial, final = 0.0569419 2.06535e-07 Final line search alpha, max atom move = 0.5 1.03267e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.912 | 6.912 | 6.912 | 0.0 | 97.70 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.31 Comm | 0.037701 | 0.037701 | 0.037701 | 0.0 | 0.53 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.01 Other | | 0.1023 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139598 ave 139598 max 139598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139598 Ave neighs/atom = 1203.43 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 : 728503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728503 -10.253707 -10.253707 8.3254596 -6.1166848 7.5068269 23.586237 -10.253707 0 728600 -10.25397 -10.25397 0.034745969 -0.11612134 -0.13373806 0.3540973 -10.25397 0 728700 -10.253971 -10.253971 -0.063443004 -0.1593832 0.017398845 -0.048344662 -10.253971 0 728800 -10.253971 -10.253971 -0.022336543 0.044322749 -0.096229601 -0.015102778 -10.253971 0 728900 -10.253971 -10.253971 0.011930665 0.024963557 -0.029946837 0.040775273 -10.253971 0 729000 -10.253971 -10.253971 -4.911731e-06 -1.3600293e-05 -8.5828468e-05 8.4693569e-05 -10.253971 0 729100 -10.253971 -10.253971 -1.5087863e-05 -6.0856091e-05 -7.3294217e-06 2.2921923e-05 -10.253971 0 729183 -10.253971 -10.253971 3.6170533e-08 4.0251288e-08 3.0723497e-07 -2.3897466e-07 -10.253971 0 Loop time of 13.686 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2537074837 -10.2539712284 -10.2539712284 Force two-norm initial, final = 0.0680757 1.0572e-09 Force max component initial, final = 0.0616457 8.03151e-10 Final line search alpha, max atom move = 1 8.03151e-10 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 97.73 Neigh | 0.039373 | 0.039373 | 0.039373 | 0.0 | 0.29 Comm | 0.07235 | 0.07235 | 0.07235 | 0.0 | 0.53 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.01 Other | | 0.1982 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139494 ave 139494 max 139494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139494 Ave neighs/atom = 1202.53 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 : 729183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729183 -10.249865 -10.249865 7.917652 -5.0169712 6.3810944 22.388833 -10.249865 0 729200 -10.25007 -10.25007 -0.55092118 -0.65077773 -0.41068753 -0.59129827 -10.25007 0 729300 -10.250097 -10.250097 0.094208129 -0.41302042 0.2147337 0.4809111 -10.250097 0 729400 -10.250098 -10.250098 0.14364519 0.22568264 0.12477827 0.080474677 -10.250098 0 729500 -10.250098 -10.250098 -0.018025695 -0.0070824336 -0.079805662 0.03281101 -10.250098 0 729600 -10.250098 -10.250098 -0.11676969 -0.14532688 -0.08052731 -0.12445487 -10.250098 0 729700 -10.250098 -10.250098 0.00085362992 0.019013308 -0.0087028166 -0.0077496021 -10.250098 0 729800 -10.250098 -10.250098 -0.0140292 -0.021791925 -0.0078916316 -0.012404045 -10.250098 0 729900 -10.250098 -10.250098 8.9637795e-05 0.00063669718 8.333724e-05 -0.00045112104 -10.250098 0 730000 -10.250098 -10.250098 -6.0651103e-06 -1.0833744e-05 -1.1769892e-05 4.4083051e-06 -10.250098 0 730100 -10.250098 -10.250098 1.7179907e-07 1.7213738e-07 1.6870926e-07 1.7455058e-07 -10.250098 0 730200 -10.250098 -10.250098 -2.9850542e-08 -2.4997794e-08 -7.239965e-09 -5.7313867e-08 -10.250098 0 730240 -10.250098 -10.250098 -1.1816547e-12 -2.8878273e-10 3.6741349e-10 -8.2175728e-11 -10.250098 0 Loop time of 21.2126 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2498646196 -10.2500982454 -10.2500982454 Force two-norm initial, final = 0.0636159 1.79209e-11 Force max component initial, final = 0.0585325 3.85201e-12 Final line search alpha, max atom move = 0.5 1.926e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.766 | 20.766 | 20.766 | 0.0 | 97.89 Neigh | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.11 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.52 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.3123 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139433 ave 139433 max 139433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139433 Ave neighs/atom = 1202.01 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 : 730240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730240 -10.246625 -10.246625 6.7580685 -3.9392829 5.0784645 19.135024 -10.246625 0 730300 -10.246793 -10.246793 -0.10863055 -0.10857722 -0.07936215 -0.13795227 -10.246793 0 730400 -10.246796 -10.246796 -0.078231693 -0.10078469 -0.089041117 -0.044869274 -10.246796 0 730500 -10.246796 -10.246796 -0.050331428 -0.0897124 0.086260591 -0.14754247 -10.246796 0 730600 -10.246796 -10.246796 0.10279884 -0.052265219 0.12206041 0.23860133 -10.246796 0 730700 -10.246796 -10.246796 -0.0026087574 0.00017521489 -0.0055252816 -0.0024762056 -10.246796 0 730800 -10.246796 -10.246796 0.00088461246 0.00076470455 0.0018386976 5.0435284e-05 -10.246796 0 730900 -10.246796 -10.246796 -1.2026526e-05 -0.00011762964 9.4743271e-05 -1.3193208e-05 -10.246796 0 730958 -10.246796 -10.246796 4.5392114e-08 9.3956001e-07 8.6747718e-07 -1.6708608e-06 -10.246796 0 Loop time of 14.4369 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2466249968 -10.2467960144 -10.2467960144 Force two-norm initial, final = 0.0539423 8.71082e-09 Force max component initial, final = 0.0500395 4.36929e-09 Final line search alpha, max atom move = 0.5 2.18465e-09 Iterations, force evaluations = 718 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.128 | 14.128 | 14.128 | 0.0 | 97.86 Neigh | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.16 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 0.52 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.01 Other | | 0.2103 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139360 ave 139360 max 139360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139360 Ave neighs/atom = 1201.38 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 : 730958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730958 -10.244132 -10.244132 5.2153411 -2.9158332 3.7385235 14.823333 -10.244132 0 731000 -10.244233 -10.244233 0.2776297 0.24276318 -0.82107944 1.4112053 -10.244233 0 731100 -10.244236 -10.244236 -0.037686066 -0.05548083 -0.038857181 -0.018720185 -10.244236 0 731200 -10.244236 -10.244236 -0.023112769 0.0037099881 -0.039991825 -0.033056469 -10.244236 0 731300 -10.244236 -10.244236 -0.003501653 -7.4082992e-05 -0.0014556114 -0.0089752647 -10.244236 0 731400 -10.244236 -10.244236 0.0019450478 9.1310008e-05 0.0035720975 0.002171736 -10.244236 0 731500 -10.244236 -10.244236 0.0043688043 0.0030609984 0.0051142448 0.0049311696 -10.244236 0 731600 -10.244236 -10.244236 -4.6240126e-05 -0.00042856754 0.0010483852 -0.000758538 -10.244236 0 731639 -10.244236 -10.244236 2.1151081e-05 4.4654917e-05 -8.8977417e-05 0.00010777574 -10.244236 0 Loop time of 13.8725 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 = -10.2441324725 -10.2442360608 -10.2442360608 Force two-norm initial, final = 0.0416006 4.3789e-07 Force max component initial, final = 0.0387734 2.81903e-07 Final line search alpha, max atom move = 1 2.81903e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 97.80 Neigh | 0.031018 | 0.031018 | 0.031018 | 0.0 | 0.22 Comm | 0.072146 | 0.072146 | 0.072146 | 0.0 | 0.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.2013 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139368 ave 139368 max 139368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139368 Ave neighs/atom = 1201.45 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 : 731639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731639 -10.242457 -10.242457 3.5078134 -1.9081837 2.4535717 9.9780521 -10.242457 0 731700 -10.242503 -10.242503 0.32917499 0.67484591 0.0015375251 0.31114153 -10.242503 0 731800 -10.242505 -10.242505 -0.3014951 -0.28068867 -0.28471524 -0.33908138 -10.242505 0 731900 -10.242505 -10.242505 0.01781126 -0.050278393 0.025739326 0.077972848 -10.242505 0 732000 -10.242505 -10.242505 0.0054500799 -0.006879719 0.00066797451 0.022561984 -10.242505 0 732100 -10.242505 -10.242505 0.00041633806 -0.0032924386 0.0036640993 0.00087735348 -10.242505 0 732200 -10.242505 -10.242505 -0.0019187066 -0.00031424965 -0.0018539097 -0.0035879605 -10.242505 0 732300 -10.242505 -10.242505 -0.00067601713 -0.0004509136 -0.0012663835 -0.00031075426 -10.242505 0 732378 -10.242505 -10.242505 -3.4169397e-06 -8.5586184e-06 2.4146557e-06 -4.1068565e-06 -10.242505 0 Loop time of 14.8207 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2424568817 -10.2425048491 -10.2425048491 Force two-norm initial, final = 0.027946 3.61893e-07 Force max component initial, final = 0.0261045 7.28209e-08 Final line search alpha, max atom move = 0.5 3.64105e-08 Iterations, force evaluations = 739 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 97.82 Neigh | 0.028487 | 0.028487 | 0.028487 | 0.0 | 0.19 Comm | 0.076974 | 0.076974 | 0.076974 | 0.0 | 0.52 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.01 Other | | 0.2161 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139371 ave 139371 max 139371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139371 Ave neighs/atom = 1201.47 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 : 732378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732378 -10.241629 -10.241629 1.7550834 -0.90884505 1.2072764 4.966819 -10.241629 0 732400 -10.24164 -10.24164 0.0066648536 0.10750612 0.073530132 -0.16104169 -10.24164 0 732500 -10.241642 -10.241642 -0.0046694623 -0.0045359901 0.0051484155 -0.014620812 -10.241642 0 732600 -10.241642 -10.241642 -0.00026057592 -9.272383e-05 -0.00058099089 -0.00010801305 -10.241642 0 732700 -10.241642 -10.241642 -4.2633332e-05 -6.9663189e-05 -1.919365e-05 -3.9043156e-05 -10.241642 0 732743 -10.241642 -10.241642 3.8511014e-07 6.172823e-07 -1.6940099e-07 7.0744912e-07 -10.241642 0 Loop time of 7.36119 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2416288449 -10.2416415264 -10.2416415264 Force two-norm initial, final = 0.0138995 2.43197e-08 Force max component initial, final = 0.0129958 4.91359e-09 Final line search alpha, max atom move = 0.5 2.4568e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2063 | 7.2063 | 7.2063 | 0.0 | 97.90 Neigh | 0.0091248 | 0.0091248 | 0.0091248 | 0.0 | 0.12 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.52 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.01 Other | | 0.107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139377 ave 139377 max 139377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139377 Ave neighs/atom = 1201.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732743 -10.241659 -10.241659 -0.011937004 0.036960527 0.0013116415 -0.074083182 -10.241659 0 732800 -10.24166 -10.24166 -0.095900474 -0.099744523 -0.13728093 -0.050675967 -10.24166 0 732900 -10.24166 -10.24166 0.0031688925 0.0062035166 0.0011997988 0.0021033621 -10.24166 0 733000 -10.24166 -10.24166 -3.0066134e-05 -5.6948493e-05 -0.00022832798 0.00019507807 -10.24166 0 733098 -10.24166 -10.24166 -3.5313622e-08 -2.4449378e-07 3.5803696e-08 1.0274922e-07 -10.24166 0 Loop time of 7.1558 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2416594149 -10.2416603802 -10.2416603802 Force two-norm initial, final = 0.000833787 5.30081e-08 Force max component initial, final = 0.000301671 1.34533e-08 Final line search alpha, max atom move = 0.5 6.72665e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0144 | 7.0144 | 7.0144 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036457 | 0.036457 | 0.036457 | 0.0 | 0.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Other | | 0.1043 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139368 ave 139368 max 139368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139368 Ave neighs/atom = 1201.45 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733098 -10.242547 -10.242547 -1.7410499 0.95627262 -1.1866514 -4.992771 -10.242547 0 733100 -10.242548 -10.242548 -0.49684081 -0.71723817 -0.65722078 -0.1160635 -10.242548 0 733200 -10.242561 -10.242561 0.026712962 -0.095039777 0.10047791 0.074700748 -10.242561 0 733300 -10.242561 -10.242561 0.035918892 0.049503746 0.032558072 0.025694858 -10.242561 0 733400 -10.242561 -10.242561 0.012562421 0.025632751 -0.013066752 0.025121264 -10.242561 0 733500 -10.242561 -10.242561 -0.015495868 -0.00056879994 -0.041578768 -0.0043400361 -10.242561 0 733600 -10.242561 -10.242561 0.00066118679 -0.0010054127 0.0017912154 0.0011977576 -10.242561 0 733684 -10.242561 -10.242561 6.3349714e-05 -2.548623e-05 0.00016689386 4.8641512e-05 -10.242561 0 Loop time of 11.9862 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2425474644 -10.2425607855 -10.2425607855 Force two-norm initial, final = 0.0139758 4.62079e-07 Force max component initial, final = 0.0130646 4.36686e-07 Final line search alpha, max atom move = 1 4.36686e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 97.94 Neigh | 0.009012 | 0.009012 | 0.009012 | 0.0 | 0.08 Comm | 0.062137 | 0.062137 | 0.062137 | 0.0 | 0.52 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.1747 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139374 ave 139374 max 139374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139374 Ave neighs/atom = 1201.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733684 -10.24428 -10.24428 -3.3470231 1.9001834 -2.3215545 -9.6196982 -10.24428 0 733700 -10.244322 -10.244322 1.1219846 1.4803296 0.58992878 1.2956953 -10.244322 0 733800 -10.244328 -10.244328 -0.062036619 -0.030397293 -0.45418744 0.29847488 -10.244328 0 733900 -10.244328 -10.244328 -0.038055013 -0.057489185 -0.01078263 -0.045893225 -10.244328 0 734000 -10.244328 -10.244328 0.0068058989 0.028772768 -0.0087460604 0.00039098912 -10.244328 0 734100 -10.244328 -10.244328 5.8944622e-05 -0.00099897672 5.6362436e-05 0.0011194481 -10.244328 0 734200 -10.244328 -10.244328 -0.00011749563 5.8974738e-05 -0.00010814239 -0.00030331924 -10.244328 0 734300 -10.244328 -10.244328 -6.7286396e-05 -0.00020227201 1.166264e-05 -1.1249815e-05 -10.244328 0 734390 -10.244328 -10.244328 1.149814e-09 -3.4182943e-08 3.3549916e-08 4.0824695e-09 -10.244328 0 Loop time of 14.1614 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2442803101 -10.2443282393 -10.2443282393 Force two-norm initial, final = 0.026948 5.6115e-09 Force max component initial, final = 0.0251702 1.17937e-09 Final line search alpha, max atom move = 0.5 5.89684e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 97.92 Neigh | 0.013308 | 0.013308 | 0.013308 | 0.0 | 0.09 Comm | 0.073088 | 0.073088 | 0.073088 | 0.0 | 0.52 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.2072 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139377 ave 139377 max 139377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139377 Ave neighs/atom = 1201.53 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734390 -10.246822 -10.246822 -4.8754597 2.7657506 -3.4701666 -13.921963 -10.246822 0 734400 -10.246899 -10.246899 3.9468942 8.0791147 9.0697424 -5.3081745 -10.246899 0 734500 -10.246921 -10.246921 0.086320214 0.14978399 0.20553588 -0.096359228 -10.246921 0 734600 -10.246922 -10.246922 -0.04263056 -0.12509641 -0.038661083 0.03586581 -10.246922 0 734700 -10.246922 -10.246922 0.043772485 0.14672115 0.11427231 -0.12967601 -10.246922 0 734800 -10.246923 -10.246923 -0.04606502 -0.052683821 -0.043150392 -0.042360847 -10.246923 0 734900 -10.246923 -10.246923 0.0046448773 -0.0071466353 0.012113924 0.0089673434 -10.246923 0 735000 -10.246923 -10.246923 -3.5510438e-06 0.00015656814 -6.2918808e-05 -0.00010430246 -10.246923 0 735100 -10.246923 -10.246923 3.1373096e-07 -0.00025467443 7.2609749e-05 0.00018300587 -10.246923 0 735101 -10.246923 -10.246923 3.1373096e-07 -0.00025467443 7.2609749e-05 0.00018300587 -10.246923 0 Loop time of 14.3041 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.246821856 -10.2469225341 -10.2469225341 Force two-norm initial, final = 0.0390599 8.93358e-07 Force max component initial, final = 0.0364224 6.66117e-07 Final line search alpha, max atom move = 0.5 3.33059e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 97.83 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 0.18 Comm | 0.074719 | 0.074719 | 0.074719 | 0.0 | 0.52 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.01 Other | | 0.2093 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139423 ave 139423 max 139423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139423 Ave neighs/atom = 1201.92 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 : 735101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735101 -10.250092 -10.250092 -6.1952473 3.6175373 -4.5957541 -17.607525 -10.250092 0 735200 -10.250254 -10.250254 -0.071812921 -0.054444406 0.034543724 -0.19553808 -10.250254 0 735300 -10.250255 -10.250255 -0.010941851 0.00028092374 0.00096935292 -0.034075831 -10.250255 0 735400 -10.250255 -10.250255 -0.0034624949 -0.00023511257 0.0062999814 -0.016452354 -10.250255 0 735500 -10.250255 -10.250255 -0.015360987 -0.037382067 -0.00059335251 -0.0081075418 -10.250255 0 735600 -10.250255 -10.250255 0.00034178948 0.00065017429 -0.00093070857 0.0013059027 -10.250255 0 735700 -10.250255 -10.250255 2.9217366e-05 8.4200778e-05 -2.7809575e-05 3.1260894e-05 -10.250255 0 735800 -10.250255 -10.250255 3.509796e-05 6.7975446e-05 4.2537595e-05 -5.2191611e-06 -10.250255 0 735812 -10.250255 -10.250255 -3.3989144e-08 4.5150537e-06 -2.5139698e-06 -2.1030513e-06 -10.250255 0 Loop time of 14.3831 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2500918684 -10.2502547597 -10.2502547597 Force two-norm initial, final = 0.0495786 1.78681e-08 Force max component initial, final = 0.0460558 1.18063e-08 Final line search alpha, max atom move = 0.5 5.90314e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 97.72 Neigh | 0.040796 | 0.040796 | 0.040796 | 0.0 | 0.28 Comm | 0.075497 | 0.075497 | 0.075497 | 0.0 | 0.52 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.01 Other | | 0.2099 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139451 ave 139451 max 139451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139451 Ave neighs/atom = 1202.16 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 : 735812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735812 -10.25393 -10.25393 -7.1068619 4.5355621 -5.6629995 -20.193148 -10.25393 0 735900 -10.254145 -10.254145 -0.26984455 -0.81752894 -0.018112125 0.026107411 -10.254145 0 736000 -10.254149 -10.254149 0.025548691 0.064794938 -0.062125788 0.073976924 -10.254149 0 736100 -10.254149 -10.254149 -0.014008106 -0.019250743 0.0078028704 -0.030576444 -10.254149 0 736200 -10.254149 -10.254149 -0.00096009363 -0.00098865144 -0.0014088153 -0.00048281411 -10.254149 0 736300 -10.254149 -10.254149 -1.4995674e-05 0.00064354663 -0.00054056201 -0.00014797164 -10.254149 0 736400 -10.254149 -10.254149 0.0014160556 0.0015877816 0.0012388482 0.001421537 -10.254149 0 736415 -10.254149 -10.254149 8.9136114e-05 -0.00036260072 0.00065559878 -2.5589714e-05 -10.254149 0 Loop time of 12.2049 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539300151 -10.2541486109 -10.2541486109 Force two-norm initial, final = 0.0573199 3.05758e-06 Force max component initial, final = 0.0528064 1.71407e-06 Final line search alpha, max atom move = 1 1.71407e-06 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.92 | 11.92 | 11.92 | 0.0 | 97.66 Neigh | 0.041717 | 0.041717 | 0.041717 | 0.0 | 0.34 Comm | 0.064843 | 0.064843 | 0.064843 | 0.0 | 0.53 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Other | | 0.1776 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139468 ave 139468 max 139468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139468 Ave neighs/atom = 1202.31 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 : 736415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736415 -10.258038 -10.258038 -7.44093 5.4383754 -6.6353153 -21.12585 -10.258038 0 736500 -10.25828 -10.25828 0.15181837 -0.15728522 0.52832448 0.084415849 -10.25828 0 736600 -10.258282 -10.258282 -0.092205871 -0.079856436 -0.17648738 -0.020273797 -10.258282 0 736700 -10.258282 -10.258282 0.03412761 0.09245634 0.035334118 -0.02540763 -10.258282 0 736800 -10.258282 -10.258282 0.023102042 0.041464494 0.03572669 -0.0078850588 -10.258282 0 736900 -10.258282 -10.258282 0.024590583 0.016224482 0.020731751 0.036815514 -10.258282 0 737000 -10.258282 -10.258282 0.00082003087 -0.0013308245 -0.0015520651 0.0053429822 -10.258282 0 737100 -10.258282 -10.258282 -0.00021439436 -0.00051184345 -0.00069526116 0.00056392153 -10.258282 0 737119 -10.258282 -10.258282 -3.5727682e-06 -3.5844905e-05 -4.6845494e-05 7.1972094e-05 -10.258282 0 Loop time of 14.1076 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.258038373 -10.258282467 -10.258282467 Force two-norm initial, final = 0.0608764 3.37557e-07 Force max component initial, final = 0.0552304 1.88171e-07 Final line search alpha, max atom move = 0.5 9.40856e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 97.73 Neigh | 0.03941 | 0.03941 | 0.03941 | 0.0 | 0.28 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 0.53 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.2056 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139461 ave 139461 max 139461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139461 Ave neighs/atom = 1202.25 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 : 737119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737119 -10.26191 -10.26191 -6.867732 6.3091268 -7.3866604 -19.525662 -10.26191 0 737200 -10.262121 -10.262121 0.034477992 -0.231499 -0.032901307 0.36783428 -10.262121 0 737300 -10.262122 -10.262122 0.054436295 0.059892124 0.071086687 0.032330075 -10.262122 0 737400 -10.262122 -10.262122 -0.026283287 -0.08868956 0.0015621866 0.0082775134 -10.262122 0 737500 -10.262122 -10.262122 0.0080276063 0.012696522 0.0032404983 0.0081457989 -10.262122 0 737600 -10.262122 -10.262122 4.323885e-05 0.00023992175 0.00060233861 -0.00071254381 -10.262122 0 737700 -10.262122 -10.262122 0.00019185065 0.00019509721 0.00024153156 0.00013892317 -10.262122 0 737800 -10.262122 -10.262122 1.2395236e-05 1.2476598e-06 -6.063248e-08 3.5998682e-05 -10.262122 0 737838 -10.262122 -10.262122 1.2745805e-06 2.7141135e-06 2.8462777e-06 -1.7366497e-06 -10.262122 0 Loop time of 14.4161 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2619099767 -10.2621220753 -10.2621220753 Force two-norm initial, final = 0.0581504 1.85636e-08 Force max component initial, final = 0.0510327 7.43817e-09 Final line search alpha, max atom move = 0.5 3.71908e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 97.66 Neigh | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.32 Comm | 0.077903 | 0.077903 | 0.077903 | 0.0 | 0.54 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.01 Other | | 0.2113 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139458 ave 139458 max 139458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139458 Ave neighs/atom = 1202.22 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 : 737838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737838 -10.26478 -10.26478 -4.9514198 7.1359887 -7.7413632 -14.248885 -10.26478 0 737900 -10.264893 -10.264893 0.35019193 0.53774821 0.39140692 0.12142067 -10.264893 0 738000 -10.264897 -10.264897 -0.051075537 0.0040293199 -0.030346871 -0.12690906 -10.264897 0 738100 -10.264897 -10.264897 0.017310669 -0.0029279753 0.051442927 0.0034170561 -10.264897 0 738200 -10.264897 -10.264897 0.030785479 0.04377293 -0.03064179 0.079225298 -10.264897 0 738300 -10.264897 -10.264897 0.0018876688 0.01661732 -0.0025036245 -0.0084506896 -10.264897 0 738400 -10.264897 -10.264897 0.00028275474 0.0028600232 -0.0020517789 4.0019902e-05 -10.264897 0 738500 -10.264897 -10.264897 0.00022839065 -0.00094078854 0.0028050438 -0.0011790833 -10.264897 0 738600 -10.264897 -10.264897 8.0566431e-05 0.0018180309 -0.0015367174 -3.9614207e-05 -10.264897 0 738700 -10.264897 -10.264897 5.6177752e-06 -0.00021199517 0.00018359036 4.5258138e-05 -10.264897 0 738800 -10.264897 -10.264897 -6.0150867e-05 8.9950536e-06 -6.023421e-06 -0.00018342423 -10.264897 0 738896 -10.264897 -10.264897 -7.4708552e-08 -5.6782565e-08 -1.4978078e-07 -1.7562307e-08 -10.264897 0 Loop time of 21.2111 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2647797413 -10.2648972592 -10.2648972592 Force two-norm initial, final = 0.0470757 1.35323e-08 Force max component initial, final = 0.0372318 2.80712e-09 Final line search alpha, max atom move = 0.5 1.40356e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.76 | 20.76 | 20.76 | 0.0 | 97.88 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 0.14 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.52 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.01 Other | | 0.3086 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139284 ave 139284 max 139284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139284 Ave neighs/atom = 1200.72 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 : 738896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738896 -10.265705 -10.265705 -1.4183052 7.7064133 -7.4724115 -4.4889175 -10.265705 0 738900 -10.265714 -10.265714 5.8443366 5.7239721 2.6115606 9.1974772 -10.265714 0 739000 -10.265726 -10.265726 -0.0024590623 0.024340679 -0.027319453 -0.0043984129 -10.265726 0 739100 -10.265727 -10.265727 0.01041406 0.0097061966 0.022604681 -0.0010686975 -10.265727 0 739200 -10.265727 -10.265727 -0.0057424687 -0.0048249264 -0.01453443 0.0021319504 -10.265727 0 739250 -10.265727 -10.265727 3.2833853e-05 -0.00019553891 0.00014520438 0.00014883609 -10.265727 0 Loop time of 7.276 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2657054006 -10.2657265815 -10.2657265815 Force two-norm initial, final = 0.0305829 1.07286e-06 Force max component initial, final = 0.0201331 5.10716e-07 Final line search alpha, max atom move = 0.5 2.55358e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1217 | 7.1217 | 7.1217 | 0.0 | 97.88 Neigh | 0.0086973 | 0.0086973 | 0.0086973 | 0.0 | 0.12 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.52 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Other | | 0.1071 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139326 ave 139326 max 139326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139326 Ave neighs/atom = 1201.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739250 -10.263906 -10.263906 3.4771269 7.6856763 -6.4923253 9.2380296 -10.263906 0 739300 -10.263958 -10.263958 0.14717074 -0.35315189 0.35903955 0.43562457 -10.263958 0 739400 -10.26396 -10.26396 0.1656985 0.27918907 0.22453865 -0.0066322053 -10.26396 0 739500 -10.263961 -10.263961 0.14557171 0.17827028 0.093958931 0.16448592 -10.263961 0 739600 -10.263961 -10.263961 -0.021410478 0.029137369 -0.13518451 0.041815701 -10.263961 0 739700 -10.263961 -10.263961 0.0058244135 0.0075408748 0.0045767903 0.0053555753 -10.263961 0 739800 -10.263961 -10.263961 -0.00019609744 -0.00020411644 -2.8222733e-05 -0.00035595313 -10.263961 0 739896 -10.263961 -10.263961 -0.00024663906 -0.00013883086 -0.0003269144 -0.00027417193 -10.263961 0 Loop time of 12.8126 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2639059228 -10.2639612892 -10.2639612892 Force two-norm initial, final = 0.0362034 1.19556e-06 Force max component initial, final = 0.0241332 8.54263e-07 Final line search alpha, max atom move = 1 8.54263e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.556 | 12.556 | 12.556 | 0.0 | 97.99 Neigh | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 0.03 Comm | 0.065833 | 0.065833 | 0.065833 | 0.0 | 0.51 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.1863 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139455 ave 139455 max 139455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139455 Ave neighs/atom = 1202.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739896 -10.259268 -10.259268 8.8370304 6.8909061 -4.9574464 24.577632 -10.259268 0 739900 -10.259312 -10.259312 -13.216994 -22.463093 -23.405011 6.2171235 -10.259312 0 740000 -10.259568 -10.259568 0.0044395957 -0.012695301 0.005709192 0.020304896 -10.259568 0 740100 -10.259568 -10.259568 -0.014295894 -0.010723603 -0.010538509 -0.021625569 -10.259568 0 740200 -10.259568 -10.259568 0.003161133 0.0021571615 0.0029838073 0.0043424301 -10.259568 0 740300 -10.259568 -10.259568 -1.1545953e-05 0.00028125588 0.00051183746 -0.0008277312 -10.259568 0 740400 -10.259568 -10.259568 1.2493121e-05 0.00011805226 9.3638252e-05 -0.00017421115 -10.259568 0 740500 -10.259568 -10.259568 1.7068617e-07 2.1148976e-06 6.462143e-07 -2.2490534e-06 -10.259568 0 740600 -10.259568 -10.259568 -3.4989151e-08 5.2860809e-07 -3.8827217e-07 -2.4530338e-07 -10.259568 0 740602 -10.259568 -10.259568 8.4609438e-10 -1.2746738e-09 2.3424059e-09 1.470551e-09 -10.259568 0 Loop time of 14.3404 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2592681363 -10.2595680914 -10.2595680914 Force two-norm initial, final = 0.0695463 1.55528e-10 Force max component initial, final = 0.0642134 3.30487e-11 Final line search alpha, max atom move = 0.5 1.65244e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.79 Neigh | 0.033181 | 0.033181 | 0.033181 | 0.0 | 0.23 Comm | 0.074522 | 0.074522 | 0.074522 | 0.0 | 0.52 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.2085 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139329 ave 139329 max 139329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139329 Ave neighs/atom = 1201.11 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 : 740602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740602 -10.252523 -10.252523 13.278947 5.3063829 -3.2173459 37.747804 -10.252523 0 740700 -10.253166 -10.253166 -0.29493766 0.019955455 0.14024587 -1.0450143 -10.253166 0 740800 -10.253173 -10.253173 -0.040842351 -0.020532089 -0.27180755 0.16981259 -10.253173 0 740900 -10.253174 -10.253174 -0.054691532 -0.0062400038 0.083324614 -0.24115921 -10.253174 0 741000 -10.253175 -10.253175 -0.062644953 -0.13865189 -0.15630386 0.10702089 -10.253175 0 741100 -10.253175 -10.253175 0.014475282 0.017385864 0.040465231 -0.01442525 -10.253175 0 741200 -10.253175 -10.253175 -0.013809718 -0.012743004 -0.039127132 0.010440983 -10.253175 0 741300 -10.253175 -10.253175 0.0078498556 0.0099677854 0.019059384 -0.0054776025 -10.253175 0 741400 -10.253175 -10.253175 -0.0049609378 0.0022631631 -0.0027689313 -0.014377045 -10.253175 0 741500 -10.253175 -10.253175 0.000466558 0.0058268504 0.0025287948 -0.0069559712 -10.253175 0 741600 -10.253175 -10.253175 0.0032043612 0.0040015887 0.0058961342 -0.00028463926 -10.253175 0 741700 -10.253175 -10.253175 -0.00021456725 -4.4150445e-05 -0.00086457691 0.00026502561 -10.253175 0 741800 -10.253175 -10.253175 2.2042775e-06 7.6521722e-05 -7.0370867e-05 4.6197839e-07 -10.253175 0 741900 -10.253175 -10.253175 2.844955e-06 4.7162716e-05 -2.791868e-05 -1.0709171e-05 -10.253175 0 741915 -10.253175 -10.253175 -2.1466869e-05 -3.6469372e-05 -7.2623376e-06 -2.0668896e-05 -10.253175 0 Loop time of 26.1222 on 1 procs for 1313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2525231095 -10.2531749885 -10.2531749885 Force two-norm initial, final = 0.102453 1.11544e-07 Force max component initial, final = 0.098651 9.53561e-08 Final line search alpha, max atom move = 1 9.53561e-08 Iterations, force evaluations = 1313 2623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.54 | 25.54 | 25.54 | 0.0 | 97.77 Neigh | 0.064491 | 0.064491 | 0.064491 | 0.0 | 0.25 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.52 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 0.3786 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139221 ave 139221 max 139221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139221 Ave neighs/atom = 1200.18 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 : 741915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741915 -10.244788 -10.244788 15.8969 3.2905895 -1.7642721 46.164381 -10.244788 0 742000 -10.245701 -10.245701 -0.30271484 0.65526674 -0.52711842 -1.0362928 -10.245701 0 742100 -10.245711 -10.245711 -0.097664495 -0.15417637 -0.0874291 -0.05138802 -10.245711 0 742200 -10.245711 -10.245711 0.012132689 0.079007308 0.052429606 -0.095038847 -10.245711 0 742300 -10.245711 -10.245711 0.0004235765 0.00035403712 0.0014729779 -0.00055628549 -10.245711 0 742400 -10.245711 -10.245711 0.0022782113 0.0024501104 0.0021855248 0.0021989988 -10.245711 0 742500 -10.245711 -10.245711 -0.00010468193 -0.0022169845 0.0042802478 -0.002377309 -10.245711 0 742600 -10.245711 -10.245711 -0.00026387803 -0.00019660427 -0.00036595413 -0.0002290757 -10.245711 0 742631 -10.245711 -10.245711 -3.8707059e-06 -3.3883678e-05 3.0033012e-05 -7.7614515e-06 -10.245711 0 Loop time of 14.2884 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2447879028 -10.2457113114 -10.2457113114 Force two-norm initial, final = 0.124056 4.39521e-07 Force max component initial, final = 0.120699 1.01705e-07 Final line search alpha, max atom move = 0.5 5.08526e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 97.64 Neigh | 0.054234 | 0.054234 | 0.054234 | 0.0 | 0.38 Comm | 0.075546 | 0.075546 | 0.075546 | 0.0 | 0.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.2066 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139186 ave 139186 max 139186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139186 Ave neighs/atom = 1199.88 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742631 -10.236994 -10.236994 16.685247 1.3590364 -0.70346934 49.400173 -10.236994 0 742700 -10.238 -10.238 -1.398067 -2.6253063 -0.66687168 -0.90202307 -10.238 0 742800 -10.238011 -10.238011 0.21452243 0.29143642 0.084794239 0.26733662 -10.238011 0 742900 -10.238012 -10.238012 0.052279274 -0.17757446 0.12463472 0.20977757 -10.238012 0 743000 -10.238014 -10.238014 -0.22232217 -0.19244278 -0.28035202 -0.19417172 -10.238014 0 743100 -10.238015 -10.238015 0.0023629256 -0.0032581855 0.0024625366 0.0078844257 -10.238015 0 743200 -10.238015 -10.238015 0.0061548924 0.007213151 0.0068306688 0.0044208575 -10.238015 0 743300 -10.238015 -10.238015 -0.00016060782 0.00054855773 0.0010036026 -0.0020339838 -10.238015 0 743400 -10.238015 -10.238015 0.0007782858 4.5912976e-05 0.00059478217 0.0016941623 -10.238015 0 743401 -10.238015 -10.238015 0.00054482974 0.0013180595 0.0005560502 -0.0002396205 -10.238015 0 Loop time of 15.2545 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2369935292 -10.2380147474 -10.2380147474 Force two-norm initial, final = 0.132371 3.80948e-06 Force max component initial, final = 0.129228 3.45034e-06 Final line search alpha, max atom move = 1 3.45034e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 97.62 Neigh | 0.056618 | 0.056618 | 0.056618 | 0.0 | 0.37 Comm | 0.081931 | 0.081931 | 0.081931 | 0.0 | 0.54 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.01 Other | | 0.2231 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139053 ave 139053 max 139053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139053 Ave neighs/atom = 1198.73 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 : 743401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743401 -10.229688 -10.229688 16.141031 -0.16205709 -0.05984916 48.644998 -10.229688 0 743500 -10.230648 -10.230648 0.2509605 0.81813872 -0.96656338 0.90130615 -10.230648 0 743600 -10.230658 -10.230658 -0.014853405 -0.0057009878 -0.0029606582 -0.03589857 -10.230658 0 743700 -10.230658 -10.230658 0.01233799 -0.0099237641 0.040174766 0.0067629664 -10.230658 0 743800 -10.230658 -10.230658 0.017384753 0.020831791 0.03483799 -0.0035155211 -10.230658 0 743900 -10.230658 -10.230658 0.00047452168 0.00030216144 0.00021030742 0.00091109617 -10.230658 0 744000 -10.230658 -10.230658 0.00077733294 -0.00040132758 0.0012624123 0.0014709141 -10.230658 0 744100 -10.230658 -10.230658 -0.00026043107 -0.00055462536 0.00037947063 -0.00060613846 -10.230658 0 744107 -10.230658 -10.230658 -7.5011441e-06 -1.2155605e-06 -9.9847958e-06 -1.1303076e-05 -10.230658 0 Loop time of 14.2324 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2296882903 -10.2306579178 -10.2306579178 Force two-norm initial, final = 0.130265 4.44553e-07 Force max component initial, final = 0.127325 8.92136e-08 Final line search alpha, max atom move = 0.5 4.46068e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 97.57 Neigh | 0.059313 | 0.059313 | 0.059313 | 0.0 | 0.42 Comm | 0.076165 | 0.076165 | 0.076165 | 0.0 | 0.54 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.2084 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138953 ave 138953 max 138953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138953 Ave neighs/atom = 1197.87 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 : 744107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744107 -10.223133 -10.223133 14.768777 -1.2104861 0.2707391 45.246077 -10.223133 0 744200 -10.223961 -10.223961 0.10454082 0.17163343 0.080758854 0.061230174 -10.223961 0 744300 -10.223964 -10.223964 0.053227048 0.15778291 -0.20244458 0.20434281 -10.223964 0 744400 -10.223965 -10.223965 -0.10371503 -0.058095553 -0.20753696 -0.045512568 -10.223965 0 744500 -10.223965 -10.223965 0.0057037425 -0.0009026441 0.0062136381 0.011800234 -10.223965 0 744600 -10.223965 -10.223965 0.0085480131 0.026630239 -0.011369303 0.010383104 -10.223965 0 744700 -10.223965 -10.223965 -0.00079016013 0.00077282712 -0.00045282561 -0.0026904819 -10.223965 0 744800 -10.223965 -10.223965 4.6363887e-05 2.1890448e-05 0.00012688793 -9.6867134e-06 -10.223965 0 744818 -10.223965 -10.223965 8.4386874e-08 -5.2629913e-06 1.2485013e-05 -6.9688611e-06 -10.223965 0 Loop time of 14.3197 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.223132592 -10.2239647939 -10.2239647939 Force two-norm initial, final = 0.121195 9.59983e-08 Force max component initial, final = 0.118497 3.27134e-08 Final line search alpha, max atom move = 0.5 1.63567e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 97.67 Neigh | 0.048003 | 0.048003 | 0.048003 | 0.0 | 0.34 Comm | 0.075913 | 0.075913 | 0.075913 | 0.0 | 0.53 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.2083 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 744818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744818 -10.222649 -10.222649 2.6262957 0.63124682 -0.87882884 8.1264691 -10.222649 0 744900 -10.222679 -10.222679 -0.061191135 -0.054666096 -0.086863093 -0.042044216 -10.222679 0 745000 -10.222679 -10.222679 0.031529977 0.032603776 0.035104383 0.026881771 -10.222679 0 745100 -10.222679 -10.222679 0.053474413 0.037828278 0.04777011 0.074824853 -10.222679 0 745200 -10.222679 -10.222679 -0.036289948 -0.025893625 -0.049827963 -0.033148255 -10.222679 0 745300 -10.222679 -10.222679 0.0015523427 0.0024273274 -1.1303566e-06 0.0022308309 -10.222679 0 745400 -10.222679 -10.222679 0.00076583509 0.00047628122 0.0018941742 -7.2950135e-05 -10.222679 0 745500 -10.222679 -10.222679 3.2814903e-05 2.2611142e-06 -4.1180625e-06 0.00010030166 -10.222679 0 745524 -10.222679 -10.222679 -7.9532654e-07 -8.6559214e-07 -5.6666189e-07 -9.5372559e-07 -10.222679 0 Loop time of 14.1346 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2226494876 -10.2226792249 -10.2226792249 Force two-norm initial, final = 0.0219407 6.66682e-08 Force max component initial, final = 0.0212944 1.57425e-08 Final line search alpha, max atom move = 0.5 7.87127e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 97.91 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 0.10 Comm | 0.073166 | 0.073166 | 0.073166 | 0.0 | 0.52 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.2075 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 745524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745524 -10.216129 -10.216129 13.075463 -1.7267075 0.25790117 40.695196 -10.216129 0 745600 -10.216791 -10.216791 0.041513579 -0.27197515 -0.024886107 0.42140199 -10.216791 0 745700 -10.216799 -10.216799 0.036127055 -0.013715278 0.24218292 -0.12008648 -10.216799 0 745800 -10.216799 -10.216799 0.068520604 0.30852926 -0.081231947 -0.021735499 -10.216799 0 745900 -10.216799 -10.216799 -0.00091895186 -0.002226356 -0.00052802252 -2.4770459e-06 -10.216799 0 746000 -10.216799 -10.216799 0.016374666 0.011226978 0.024281353 0.013615667 -10.216799 0 746100 -10.216799 -10.216799 -0.0002287052 1.9859735e-05 -0.00018016894 -0.0005258064 -10.216799 0 746154 -10.216799 -10.216799 -5.6669385e-05 -0.00027349431 -3.3379779e-06 0.00010682413 -10.216799 0 Loop time of 12.8217 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2161287223 -10.2167993515 -10.2167993515 Force two-norm initial, final = 0.109055 7.82102e-07 Force max component initial, final = 0.106648 7.17152e-07 Final line search alpha, max atom move = 1 7.17152e-07 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.525 | 12.525 | 12.525 | 0.0 | 97.68 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 0.32 Comm | 0.067645 | 0.067645 | 0.067645 | 0.0 | 0.53 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Other | | 0.1869 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 1197.01 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 : 746154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746154 -10.2113 -10.2113 11.127495 -2.0046122 0.31969301 35.067405 -10.2113 0 746200 -10.211766 -10.211766 -0.40040325 -1.5696086 2.4414173 -2.0730185 -10.211766 0 746300 -10.211794 -10.211794 -0.57080115 -0.843173 -0.92855287 0.05932243 -10.211794 0 746400 -10.211798 -10.211798 0.043410154 0.21081647 -0.16522877 0.084642764 -10.211798 0 746500 -10.211799 -10.211799 0.088548921 -0.042746615 0.15663457 0.15175881 -10.211799 0 746600 -10.2118 -10.2118 -0.046350547 0.01130678 -0.10857828 -0.041780145 -10.2118 0 746700 -10.2118 -10.2118 -0.0029206074 0.00085880467 -0.00020498814 -0.0094156388 -10.2118 0 746800 -10.2118 -10.2118 0.00044055661 0.0010029026 0.00096379266 -0.00064502539 -10.2118 0 746900 -10.2118 -10.2118 -4.8117378e-05 0.00047393514 0.00041648698 -0.0010347743 -10.2118 0 747000 -10.2118 -10.2118 2.7860307e-05 0.0001188268 6.7623096e-05 -0.00010286898 -10.2118 0 747050 -10.2118 -10.2118 -1.8172908e-07 4.7268966e-07 -2.2353637e-06 1.2174868e-06 -10.2118 0 Loop time of 18.0393 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 = -10.2112995938 -10.2117999703 -10.2117999703 Force two-norm initial, final = 0.0940371 9.01507e-09 Force max component initial, final = 0.0919466 5.86346e-09 Final line search alpha, max atom move = 1 5.86346e-09 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.645 | 17.645 | 17.645 | 0.0 | 97.82 Neigh | 0.034804 | 0.034804 | 0.034804 | 0.0 | 0.19 Comm | 0.094185 | 0.094185 | 0.094185 | 0.0 | 0.52 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.2632 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138838 ave 138838 max 138838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138838 Ave neighs/atom = 1196.88 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 : 747050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747050 -10.207312 -10.207312 9.1809385 -2.0158845 0.30844448 29.250255 -10.207312 0 747100 -10.207649 -10.207649 -1.5414697 -0.74971038 -3.4748587 -0.39984011 -10.207649 0 747200 -10.207663 -10.207663 -0.019061133 -0.010899928 -0.013882476 -0.032400995 -10.207663 0 747300 -10.207663 -10.207663 -0.0017996301 -0.0041981398 -0.00030559724 -0.00089515314 -10.207663 0 747400 -10.207663 -10.207663 -2.579903e-05 3.7700194e-05 -6.6726624e-05 -4.8370659e-05 -10.207663 0 747405 -10.207663 -10.207663 -2.4898342e-07 -1.032616e-06 -9.195618e-06 9.4812837e-06 -10.207663 0 Loop time of 7.26661 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2073115113 -10.2076634633 -10.2076634633 Force two-norm initial, final = 0.0784972 3.13525e-07 Force max component initial, final = 0.0767286 7.35945e-08 Final line search alpha, max atom move = 0.5 3.67972e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0894 | 7.0894 | 7.0894 | 0.0 | 97.56 Neigh | 0.031742 | 0.031742 | 0.031742 | 0.0 | 0.44 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.53 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.01 Other | | 0.1062 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138951 ave 138951 max 138951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138951 Ave neighs/atom = 1197.85 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 : 747405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747405 -10.204124 -10.204124 7.3150289 -1.8259548 0.27215362 23.498888 -10.204124 0 747500 -10.204354 -10.204354 0.12907109 -0.075325285 0.75868243 -0.29614388 -10.204354 0 747600 -10.204354 -10.204354 -0.00499817 -0.0046629843 -0.0053141621 -0.0050173637 -10.204354 0 747700 -10.204354 -10.204354 0.00025354048 0.0003931334 0.00040821072 -4.0722696e-05 -10.204354 0 747760 -10.204354 -10.204354 -2.2833998e-08 -2.4087188e-06 2.0987573e-06 2.4145949e-07 -10.204354 0 Loop time of 7.1574 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2041235007 -10.2043539536 -10.2043539536 Force two-norm initial, final = 0.0631062 8.23677e-08 Force max component initial, final = 0.0616654 1.69679e-08 Final line search alpha, max atom move = 0.5 8.48395e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9921 | 6.9921 | 6.9921 | 0.0 | 97.69 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.31 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.53 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.01 Other | | 0.1048 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 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 : 747760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747760 -10.201695 -10.201695 5.5536453 -1.4949152 0.21724112 17.93861 -10.201695 0 747800 -10.201825 -10.201825 0.95032441 2.4704518 0.18223251 0.19828894 -10.201825 0 747900 -10.201831 -10.201831 0.022540383 0.074944333 0.0058320245 -0.013155209 -10.201831 0 748000 -10.201832 -10.201832 -0.00076575591 0.0081641988 -0.0072012615 -0.003260205 -10.201832 0 748100 -10.201832 -10.201832 -0.00076168253 0.0005832557 -0.00051111721 -0.0023571861 -10.201832 0 748200 -10.201832 -10.201832 8.6901248e-06 5.4890038e-05 -7.651034e-05 4.7690676e-05 -10.201832 0 748220 -10.201832 -10.201832 0.00014456518 -2.1395917e-05 0.00024281832 0.00021227313 -10.201832 0 Loop time of 9.30834 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2016953653 -10.2018317037 -10.2018317037 Force two-norm initial, final = 0.0481976 9.56131e-07 Force max component initial, final = 0.0470891 6.37543e-07 Final line search alpha, max atom move = 0.5 3.18771e-07 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0804 | 9.0804 | 9.0804 | 0.0 | 97.55 Neigh | 0.040919 | 0.040919 | 0.040919 | 0.0 | 0.44 Comm | 0.049942 | 0.049942 | 0.049942 | 0.0 | 0.54 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.01 Other | | 0.1362 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 1196.92 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 : 748220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748220 -10.199993 -10.199993 3.8335432 -1.1375891 0.12354277 12.514676 -10.199993 0 748300 -10.200061 -10.200061 0.19537027 0.34841142 0.25222101 -0.01452162 -10.200061 0 748400 -10.200061 -10.200061 -0.00055626454 0.0051087621 0.0018134976 -0.0085910534 -10.200061 0 748500 -10.200061 -10.200061 -0.0007557111 -0.0012175309 0.0021726849 -0.0032222873 -10.200061 0 748591 -10.200061 -10.200061 9.5729506e-08 1.9392324e-07 -4.1225913e-06 4.2158566e-06 -10.200061 0 Loop time of 7.58105 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1999933289 -10.2000614523 -10.2000614523 Force two-norm initial, final = 0.0336538 2.40811e-07 Force max component initial, final = 0.0328593 5.71384e-08 Final line search alpha, max atom move = 0.5 2.85692e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4149 | 7.4149 | 7.4149 | 0.0 | 97.81 Neigh | 0.014522 | 0.014522 | 0.014522 | 0.0 | 0.19 Comm | 0.039578 | 0.039578 | 0.039578 | 0.0 | 0.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.1114 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138834 ave 138834 max 138834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138834 Ave neighs/atom = 1196.84 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 : 748591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748591 -10.198992 -10.198992 2.263382 -0.65241668 0.09321244 7.3493503 -10.198992 0 748600 -10.19901 -10.19901 0.04692216 1.0942448 -3.4702077 2.5167294 -10.19901 0 748700 -10.199016 -10.199016 0.16426522 0.041201172 0.20930431 0.24229019 -10.199016 0 748800 -10.199017 -10.199017 -0.0038534761 0.085451949 -0.013759991 -0.083252386 -10.199017 0 748900 -10.199017 -10.199017 -0.012911694 -0.021791633 -0.016981239 3.7790486e-05 -10.199017 0 749000 -10.199017 -10.199017 -0.0026362441 -0.00079227223 -0.00054239327 -0.0065740667 -10.199017 0 749100 -10.199017 -10.199017 0.0094625773 0.018819863 0.0090057868 0.00056208177 -10.199017 0 749200 -10.199017 -10.199017 4.1859907e-06 -5.4136346e-06 1.559168e-06 1.6412439e-05 -10.199017 0 749298 -10.199017 -10.199017 5.4211969e-09 3.9911783e-09 2.1940655e-08 -9.6682424e-09 -10.199017 0 Loop time of 14.1639 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1989924216 -10.1990168171 -10.1990168171 Force two-norm initial, final = 0.0197691 5.32732e-09 Force max component initial, final = 0.0193003 1.52824e-09 Final line search alpha, max atom move = 0.5 7.64122e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 97.96 Neigh | 0.011857 | 0.011857 | 0.011857 | 0.0 | 0.08 Comm | 0.072183 | 0.072183 | 0.072183 | 0.0 | 0.51 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.2042 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138849 ave 138849 max 138849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138849 Ave neighs/atom = 1196.97 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 : 749298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749298 -10.198678 -10.198678 0.71377472 -0.2084636 0.0076518048 2.342136 -10.198678 0 749300 -10.198678 -10.198678 0.10337568 0.27281418 0.2563585 -0.21904564 -10.198678 0 749400 -10.198681 -10.198681 0.0045569971 -0.002083084 -0.0008341582 0.016588234 -10.198681 0 749500 -10.198681 -10.198681 -0.0043194658 -0.0053244633 -0.0056707906 -0.0019631435 -10.198681 0 749600 -10.198681 -10.198681 -0.00045489808 0.0028190289 0.0020228023 -0.0062065254 -10.198681 0 749700 -10.198681 -10.198681 -0.00094991842 -0.0011545441 -0.0013840878 -0.00031112343 -10.198681 0 749800 -10.198681 -10.198681 -1.2488132e-06 -0.00010053723 -5.8343883e-05 0.00015513467 -10.198681 0 749900 -10.198681 -10.198681 1.8451753e-05 6.7942659e-06 1.2731228e-06 4.7287871e-05 -10.198681 0 750000 -10.198681 -10.198681 1.6935245e-06 1.4523141e-06 2.0355172e-06 1.5927423e-06 -10.198681 0 750004 -10.198681 -10.198681 -1.7210651e-09 -3.3283324e-08 2.5903723e-08 2.2164052e-09 -10.198681 0 Loop time of 14.2043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1986778637 -10.1986811428 -10.1986811428 Force two-norm initial, final = 0.00633712 4.89005e-09 Force max component initial, final = 0.00615137 1.15586e-09 Final line search alpha, max atom move = 0.5 5.77932e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.923 | 13.923 | 13.923 | 0.0 | 98.02 Neigh | 0.0045071 | 0.0045071 | 0.0045071 | 0.0 | 0.03 Comm | 0.071708 | 0.071708 | 0.071708 | 0.0 | 0.50 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.204 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 1196.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750004 -10.199045 -10.199045 -0.77938592 0.23589234 -0.05024415 -2.5238059 -10.199045 0 750100 -10.199049 -10.199049 -0.031794884 -0.03304094 -0.023434378 -0.038909334 -10.199049 0 750200 -10.199049 -10.199049 0.00022200652 0.0028318409 8.5177538e-05 -0.0022509989 -10.199049 0 750300 -10.199049 -10.199049 -0.0048384492 -0.0031826908 -0.010222154 -0.0011105029 -10.199049 0 750400 -10.199049 -10.199049 -9.3188787e-05 -0.00037796965 -0.00014476078 0.00024316407 -10.199049 0 750500 -10.199049 -10.199049 -3.6434896e-05 -1.671825e-05 7.7205259e-05 -0.0001697917 -10.199049 0 750600 -10.199049 -10.199049 -1.9521005e-05 8.6795422e-06 -9.6937976e-05 2.9695417e-05 -10.199049 0 750700 -10.199049 -10.199049 -3.2443616e-06 -1.0145496e-05 7.7817023e-06 -7.3692916e-06 -10.199049 0 750710 -10.199049 -10.199049 2.0159748e-10 -2.3250669e-09 -5.9694835e-09 8.8993429e-09 -10.199049 0 Loop time of 14.2021 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1990452779 -10.1990489779 -10.1990489779 Force two-norm initial, final = 0.00682338 2.26196e-09 Force max component initial, final = 0.00662873 5.60057e-10 Final line search alpha, max atom move = 0.5 2.80028e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.922 | 13.922 | 13.922 | 0.0 | 98.03 Neigh | 0.0044971 | 0.0044971 | 0.0044971 | 0.0 | 0.03 Comm | 0.0716 | 0.0716 | 0.0716 | 0.0 | 0.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.203 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 1196.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750710 -10.200101 -10.200101 -2.2287095 0.68393307 -0.10940723 -7.2606545 -10.200101 0 750800 -10.200126 -10.200126 -0.082806146 -0.16004837 -0.080789243 -0.0075808266 -10.200126 0 750900 -10.200126 -10.200126 0.094451604 0.050764462 0.1000669 0.13252346 -10.200126 0 751000 -10.200126 -10.200126 -0.035828358 -0.052191289 -0.023418533 -0.031875251 -10.200126 0 751100 -10.200126 -10.200126 0.022945078 -0.023177628 0.043461083 0.04855178 -10.200126 0 751200 -10.200126 -10.200126 2.0608882e-05 -0.0011560219 0.002444422 -0.0012265734 -10.200126 0 751300 -10.200126 -10.200126 -6.6408362e-07 0.00017621168 -7.3059613e-05 -0.00010514431 -10.200126 0 751400 -10.200126 -10.200126 6.6276294e-08 -1.281069e-06 -2.6632872e-06 4.1431851e-06 -10.200126 0 751417 -10.200126 -10.200126 4.7113738e-09 -3.8800789e-09 2.3412116e-08 -5.3979157e-09 -10.200126 0 Loop time of 14.2994 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2001011405 -10.2001262233 -10.2001262233 Force two-norm initial, final = 0.0195385 1.83555e-09 Force max component initial, final = 0.0190693 5.22733e-10 Final line search alpha, max atom move = 0.5 2.61366e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.009 | 14.009 | 14.009 | 0.0 | 97.97 Neigh | 0.0074832 | 0.0074832 | 0.0074832 | 0.0 | 0.05 Comm | 0.073342 | 0.073342 | 0.073342 | 0.0 | 0.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.2088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 1196.71 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751417 -10.201862 -10.201862 -3.6701458 1.0708429 -0.15836252 -11.922918 -10.201862 0 751500 -10.201929 -10.201929 0.098673851 0.17754095 0.089892599 0.028588006 -10.201929 0 751600 -10.201929 -10.201929 -0.0012005603 0.038707103 -0.072230468 0.029921684 -10.201929 0 751700 -10.201929 -10.201929 0.013679006 -0.004469373 0.023556249 0.021950141 -10.201929 0 751800 -10.201929 -10.201929 0.00020775984 0.00042371613 -0.0002478899 0.00044745328 -10.201929 0 751900 -10.201929 -10.201929 1.5943311e-05 1.6493919e-05 2.7216978e-05 4.1190367e-06 -10.201929 0 752000 -10.201929 -10.201929 2.4918294e-06 1.1267638e-05 -4.0288737e-06 2.3672405e-07 -10.201929 0 752100 -10.201929 -10.201929 3.55676e-08 1.4163967e-08 7.4817431e-08 1.7721403e-08 -10.201929 0 752154 -10.201929 -10.201929 -2.4046304e-08 -8.1943608e-08 -1.2952081e-08 2.2756776e-08 -10.201929 0 Loop time of 14.7425 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2018618352 -10.2019292607 -10.2019292607 Force two-norm initial, final = 0.0320571 2.36076e-10 Force max component initial, final = 0.0313108 2.15151e-10 Final line search alpha, max atom move = 1 2.15151e-10 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.432 | 14.432 | 14.432 | 0.0 | 97.89 Neigh | 0.015709 | 0.015709 | 0.015709 | 0.0 | 0.11 Comm | 0.076812 | 0.076812 | 0.076812 | 0.0 | 0.52 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.2167 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138834 ave 138834 max 138834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138834 Ave neighs/atom = 1196.84 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 : 752154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752154 -10.204355 -10.204355 -5.117968 1.3773937 -0.23063816 -16.50066 -10.204355 0 752200 -10.204482 -10.204482 0.30377452 0.34694994 0.18879918 0.37557444 -10.204482 0 752300 -10.204486 -10.204486 -0.0027186768 0.025784028 0.013416948 -0.047357007 -10.204486 0 752400 -10.204486 -10.204486 0.024675435 0.01790833 0.082048572 -0.025930597 -10.204486 0 752500 -10.204486 -10.204486 0.057697536 0.013514059 0.07005813 0.089520421 -10.204486 0 752600 -10.204486 -10.204486 0.00014637704 0.00093998059 0.0011546524 -0.0016555019 -10.204486 0 752700 -10.204486 -10.204486 -1.1384475e-05 9.0597242e-05 8.2525737e-05 -0.0002072764 -10.204486 0 752800 -10.204486 -10.204486 -4.7597461e-06 3.8826933e-06 4.276779e-06 -2.243871e-05 -10.204486 0 752865 -10.204486 -10.204486 -4.5711498e-08 -2.8628239e-06 -2.7444814e-06 5.4701709e-06 -10.204486 0 Loop time of 14.3088 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2043545722 -10.204485596 -10.204485596 Force two-norm initial, final = 0.0443369 2.41462e-08 Force max component initial, final = 0.0433247 1.43626e-08 Final line search alpha, max atom move = 0.5 7.1813e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.01 | 14.01 | 14.01 | 0.0 | 97.91 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 0.09 Comm | 0.074106 | 0.074106 | 0.074106 | 0.0 | 0.52 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.01 Other | | 0.2104 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138797 ave 138797 max 138797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138797 Ave neighs/atom = 1196.53 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752865 -10.207615 -10.207615 -6.5639696 1.5875735 -0.27362407 -21.005858 -10.207615 0 752900 -10.207819 -10.207819 1.0304817 0.75300335 2.1315519 0.20688969 -10.207819 0 753000 -10.207827 -10.207827 -0.044277017 -0.025819946 -0.0086731709 -0.098337935 -10.207827 0 753100 -10.207829 -10.207829 0.19432703 0.045015637 0.1262032 0.41176226 -10.207829 0 753200 -10.207831 -10.207831 -0.0078075986 -0.031284809 0.013515641 -0.005653627 -10.207831 0 753300 -10.207831 -10.207831 -0.00052251454 -0.0070434018 -0.0033898142 0.0088656724 -10.207831 0 753400 -10.207831 -10.207831 0.00019605718 0.00024432945 -0.00028194097 0.00062578306 -10.207831 0 753500 -10.207831 -10.207831 4.5358419e-05 0.00052506008 0.00013487136 -0.00052385619 -10.207831 0 753600 -10.207831 -10.207831 -0.00012203323 0.00011871082 -0.00027484461 -0.00020996589 -10.207831 0 753626 -10.207831 -10.207831 2.8890572e-06 -5.0826004e-06 1.6149604e-06 1.2134812e-05 -10.207831 0 Loop time of 15.3264 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2076145086 -10.207830927 -10.207830927 Force two-norm initial, final = 0.056404 7.25959e-08 Force max component initial, final = 0.05514 3.18535e-08 Final line search alpha, max atom move = 0.5 1.59268e-08 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.993 | 14.993 | 14.993 | 0.0 | 97.83 Neigh | 0.027861 | 0.027861 | 0.027861 | 0.0 | 0.18 Comm | 0.080247 | 0.080247 | 0.080247 | 0.0 | 0.52 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.01 Other | | 0.2238 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 1196.72 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 : 753626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753626 -10.211681 -10.211681 -8.0196073 1.6566286 -0.29346898 -25.421982 -10.211681 0 753700 -10.212002 -10.212002 1.7309718 1.8498368 1.5809405 1.762138 -10.212002 0 753800 -10.212005 -10.212005 0.047498706 0.0064265187 0.10491675 0.031152845 -10.212005 0 753900 -10.212005 -10.212005 0.051809375 0.058517028 0.16135633 -0.064445235 -10.212005 0 754000 -10.212005 -10.212005 0.0016126342 0.0041597292 0.0029722138 -0.0022940406 -10.212005 0 754100 -10.212005 -10.212005 0.00064007176 0.00031635191 0.00022199445 0.0013818689 -10.212005 0 754200 -10.212005 -10.212005 -0.0014801812 -0.0027200061 -0.0019040583 0.00018352088 -10.212005 0 754300 -10.212005 -10.212005 -0.00042347912 1.6603488e-05 0.00066012797 -0.0019471688 -10.212005 0 754400 -10.212005 -10.212005 0.00018312139 0.00021872306 0.00042962636 -9.8985259e-05 -10.212005 0 754500 -10.212005 -10.212005 3.3901215e-06 5.6050728e-06 -2.743893e-06 7.3091848e-06 -10.212005 0 754600 -10.212005 -10.212005 4.4705839e-08 -2.3578474e-08 1.2793387e-07 2.9762126e-08 -10.212005 0 754610 -10.212005 -10.212005 7.1035553e-08 -5.0374568e-08 1.3205775e-07 1.3142347e-07 -10.212005 0 Loop time of 19.8717 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2116813452 -10.2120047825 -10.2120047825 Force two-norm initial, final = 0.0682095 5.07592e-10 Force max component initial, final = 0.0667109 3.46419e-10 Final line search alpha, max atom move = 1 3.46419e-10 Iterations, force evaluations = 984 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.446 | 19.446 | 19.446 | 0.0 | 97.86 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 0.16 Comm | 0.10341 | 0.10341 | 0.10341 | 0.0 | 0.52 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 0.2898 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138707 ave 138707 max 138707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138707 Ave neighs/atom = 1195.75 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754610 -10.216591 -10.216591 -9.4731542 1.5802117 -0.29126511 -29.708409 -10.216591 0 754700 -10.217041 -10.217041 0.20623484 -0.73526504 1.7784564 -0.42448689 -10.217041 0 754800 -10.217042 -10.217042 -0.023610606 -0.044620552 -0.047747713 0.021536448 -10.217042 0 754900 -10.217042 -10.217042 0.057879481 0.056089747 0.066189481 0.051359216 -10.217042 0 755000 -10.217042 -10.217042 -0.0064303047 -0.0097863824 -0.017039879 0.0075353478 -10.217042 0 755100 -10.217042 -10.217042 -0.013286491 -0.010089535 -0.014303596 -0.015466343 -10.217042 0 755200 -10.217042 -10.217042 -0.0048943299 -0.0087631266 0.0069438285 -0.012863691 -10.217042 0 755300 -10.217042 -10.217042 0.00023942613 0.00019024974 0.0010197065 -0.00049167788 -10.217042 0 755400 -10.217042 -10.217042 -3.8502717e-05 -1.8089477e-05 -1.5733687e-05 -8.1684987e-05 -10.217042 0 755500 -10.217042 -10.217042 4.1518486e-06 7.0165248e-06 6.2372132e-06 -7.9819207e-07 -10.217042 0 755600 -10.217042 -10.217042 4.4323018e-08 -4.9555121e-08 -8.3380596e-08 2.6590477e-07 -10.217042 0 755667 -10.217042 -10.217042 -1.8748164e-09 -2.4300359e-09 -1.596989e-09 -1.5974243e-09 -10.217042 0 Loop time of 21.3583 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2165911033 -10.2170421532 -10.2170421532 Force two-norm initial, final = 0.0796498 1.71566e-10 Force max component initial, final = 0.0779289 4.28807e-11 Final line search alpha, max atom move = 0.5 2.14404e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.876 | 20.876 | 20.876 | 0.0 | 97.74 Neigh | 0.055726 | 0.055726 | 0.055726 | 0.0 | 0.26 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.53 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.3115 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138797 ave 138797 max 138797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138797 Ave neighs/atom = 1196.53 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 : 755667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755667 -10.222366 -10.222366 -10.843434 1.3413184 -0.22469074 -33.646928 -10.222366 0 755700 -10.222916 -10.222916 -0.35435402 -0.08544628 -1.3182365 0.34062072 -10.222916 0 755800 -10.222959 -10.222959 0.064318467 0.119331 0.12022494 -0.046600535 -10.222959 0 755900 -10.222959 -10.222959 -0.013196222 -0.00479511 -0.021748017 -0.013045539 -10.222959 0 756000 -10.222959 -10.222959 0.021014256 0.00589669 0.037753393 0.019392685 -10.222959 0 756100 -10.222959 -10.222959 0.0014306412 0.003315955 -0.00085787638 0.0018338449 -10.222959 0 756200 -10.222959 -10.222959 -0.0011450001 -0.00074372043 -0.0017035005 -0.00098777951 -10.222959 0 756300 -10.222959 -10.222959 0.00020708584 0.00019202787 -1.9439396e-06 0.00043117359 -10.222959 0 756366 -10.222959 -10.222959 3.359327e-05 5.6547299e-05 3.099995e-05 1.323256e-05 -10.222959 0 Loop time of 14.1872 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 = -10.2223661302 -10.2229592336 -10.2229592336 Force two-norm initial, final = 0.0901568 1.76265e-07 Force max component initial, final = 0.0882201 1.48177e-07 Final line search alpha, max atom move = 1 1.48177e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 97.58 Neigh | 0.056723 | 0.056723 | 0.056723 | 0.0 | 0.40 Comm | 0.075958 | 0.075958 | 0.075958 | 0.0 | 0.54 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.2088 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138890 ave 138890 max 138890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138890 Ave neighs/atom = 1197.33 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 : 756366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756366 -10.228987 -10.228987 -12.158561 0.79944477 -0.10785945 -37.167268 -10.228987 0 756400 -10.229675 -10.229675 -0.33919167 -0.29700999 0.37456347 -1.0951285 -10.229675 0 756500 -10.229724 -10.229724 0.031522596 0.1491592 -0.16002933 0.10543791 -10.229724 0 756600 -10.229725 -10.229725 -0.034960228 -0.074758331 -0.044233814 0.014111461 -10.229725 0 756700 -10.229726 -10.229726 -0.0016690099 -0.0046057096 -0.0080140353 0.0076127152 -10.229726 0 756800 -10.229726 -10.229726 0.011032446 0.010065608 0.00071854756 0.022313183 -10.229726 0 756900 -10.229726 -10.229726 0.0012805187 0.00096192594 0.0022457892 0.00063384104 -10.229726 0 757000 -10.229726 -10.229726 -0.0038487803 -0.0065431083 -0.0031647917 -0.0018384408 -10.229726 0 757100 -10.229726 -10.229726 -0.0067268939 -0.0084570074 -0.0082519478 -0.0034717265 -10.229726 0 757200 -10.229726 -10.229726 0.00013622762 7.4489632e-05 0.00026122045 7.2972782e-05 -10.229726 0 757223 -10.229726 -10.229726 -8.7646294e-08 2.7079642e-06 -1.3286165e-06 -1.6422867e-06 -10.229726 0 Loop time of 17.2834 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.228986641 -10.2297256248 -10.2297256248 Force two-norm initial, final = 0.0995296 1.95307e-07 Force max component initial, final = 0.0974003 4.301e-08 Final line search alpha, max atom move = 0.5 2.1505e-08 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.908 | 16.908 | 16.908 | 0.0 | 97.83 Neigh | 0.032339 | 0.032339 | 0.032339 | 0.0 | 0.19 Comm | 0.090053 | 0.090053 | 0.090053 | 0.0 | 0.52 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.01 Other | | 0.2518 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138896 ave 138896 max 138896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138896 Ave neighs/atom = 1197.38 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757223 -10.236354 -10.236354 -13.195585 -0.071889655 0.20746202 -39.722329 -10.236354 0 757300 -10.237204 -10.237204 1.1379524 -0.89748609 2.2613365 2.0500066 -10.237204 0 757400 -10.237216 -10.237216 -0.10985319 -0.31126278 0.18766172 -0.2059585 -10.237216 0 757500 -10.237217 -10.237217 -0.11335822 0.1702145 -0.1016708 -0.40861835 -10.237217 0 757600 -10.237218 -10.237218 -0.10350751 -0.35693255 0.062221666 -0.015811659 -10.237218 0 757700 -10.237218 -10.237218 -8.8153614e-05 0.00054104447 -0.00028266533 -0.00052283998 -10.237218 0 757800 -10.237218 -10.237218 -6.9393872e-05 -6.0705177e-05 4.1886829e-05 -0.00018936327 -10.237218 0 757900 -10.237218 -10.237218 -8.327243e-05 5.539878e-05 -0.0010556716 0.00075045558 -10.237218 0 757934 -10.237218 -10.237218 2.5506134e-07 1.4748331e-06 1.5125476e-05 -1.5835125e-05 -10.237218 0 Loop time of 14.2888 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2363541145 -10.237218291 -10.237218291 Force two-norm initial, final = 0.106355 1.86462e-07 Force max component initial, final = 0.104038 4.90858e-08 Final line search alpha, max atom move = 0.5 2.45429e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.954 | 13.954 | 13.954 | 0.0 | 97.65 Neigh | 0.049977 | 0.049977 | 0.049977 | 0.0 | 0.35 Comm | 0.075845 | 0.075845 | 0.075845 | 0.0 | 0.53 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.01 Other | | 0.2081 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138983 ave 138983 max 138983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138983 Ave neighs/atom = 1198.13 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 : 757934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757934 -10.244227 -10.244227 -13.75176 -1.2759904 0.73836324 -40.717653 -10.244227 0 758000 -10.245132 -10.245132 -0.85301267 -1.1338186 1.0503796 -2.475599 -10.245132 0 758100 -10.245156 -10.245156 -0.045967298 -0.042147139 -0.1257066 0.029951843 -10.245156 0 758200 -10.245156 -10.245156 -0.025401473 -0.012903424 -0.00049920028 -0.062801794 -10.245156 0 758300 -10.245156 -10.245156 -0.0043397269 -0.015224059 0.0031816874 -0.00097680966 -10.245156 0 758400 -10.245156 -10.245156 -0.0026936557 0.0033274699 -0.013010927 0.0016024896 -10.245156 0 758500 -10.245156 -10.245156 -0.0027191591 -0.0052630256 -0.0050333759 0.0021389243 -10.245156 0 758600 -10.245156 -10.245156 -9.6641457e-05 -0.00042204385 0.00019748928 -6.53698e-05 -10.245156 0 758640 -10.245156 -10.245156 -1.2407739e-07 4.9126198e-06 -3.5274758e-06 -1.7573762e-06 -10.245156 0 Loop time of 14.1317 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.24422713 -10.2451558179 -10.2451558179 Force two-norm initial, final = 0.1091 3.74945e-07 Force max component initial, final = 0.106582 9.44407e-08 Final line search alpha, max atom move = 0.5 4.72204e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 97.52 Neigh | 0.067819 | 0.067819 | 0.067819 | 0.0 | 0.48 Comm | 0.075859 | 0.075859 | 0.075859 | 0.0 | 0.54 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.2061 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139116 ave 139116 max 139116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139116 Ave neighs/atom = 1199.28 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 : 758640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758640 -10.252137 -10.252137 -13.545357 -2.9376304 1.6137512 -39.312191 -10.252137 0 758700 -10.252994 -10.252994 0.33989063 0.3757604 0.33090154 0.31300995 -10.252994 0 758800 -10.253016 -10.253016 -0.3616834 -0.14404103 -0.54595185 -0.39505731 -10.253016 0 758900 -10.253017 -10.253017 -0.068344165 -0.10462588 -0.18619131 0.085784694 -10.253017 0 759000 -10.253017 -10.253017 -0.00095897779 -0.012274437 0.013775809 -0.0043783053 -10.253017 0 759100 -10.253017 -10.253017 0.0024969871 0.0010367899 0.0071747717 -0.00072060021 -10.253017 0 759200 -10.253017 -10.253017 0.0032475836 0.0061685056 -0.0057471109 0.0093213561 -10.253017 0 759300 -10.253017 -10.253017 0.0015746692 -0.0016359797 0.0058992835 0.00046070382 -10.253017 0 759399 -10.253017 -10.253017 3.6907972e-05 5.8771383e-05 4.0956134e-05 1.0996399e-05 -10.253017 0 Loop time of 15.4379 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2521370738 -10.2530172282 -10.2530172282 Force two-norm initial, final = 0.105651 2.34847e-07 Force max component initial, final = 0.102842 1.53645e-07 Final line search alpha, max atom move = 1 1.53645e-07 Iterations, force evaluations = 759 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.059 | 15.059 | 15.059 | 0.0 | 97.55 Neigh | 0.070574 | 0.070574 | 0.070574 | 0.0 | 0.46 Comm | 0.082566 | 0.082566 | 0.082566 | 0.0 | 0.53 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.01 Other | | 0.2243 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139235 ave 139235 max 139235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139235 Ave neighs/atom = 1200.3 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 : 759399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759399 -10.259325 -10.259325 -12.106018 -4.7996912 2.9262831 -34.444646 -10.259325 0 759400 -10.259351 -10.259351 4.8614444 6.1762097 8.9816516 -0.57352794 -10.259351 0 759500 -10.260005 -10.260005 0.25552806 0.69942584 0.027331744 0.039826597 -10.260005 0 759600 -10.260007 -10.260007 -0.080914952 -0.12627662 -0.06117068 -0.055297562 -10.260007 0 759700 -10.260007 -10.260007 0.039818951 0.071079429 -0.014428104 0.062805527 -10.260007 0 759800 -10.260007 -10.260007 0.021495803 0.03102158 0.02146028 0.012005548 -10.260007 0 759900 -10.260007 -10.260007 -0.00064857544 -0.00052789327 -0.0016376559 0.00021982282 -10.260007 0 760000 -10.260007 -10.260007 4.9114965e-05 5.7283931e-05 6.6480582e-05 2.358038e-05 -10.260007 0 760083 -10.260007 -10.260007 -2.1839847e-07 -2.7970823e-07 -3.5819832e-07 -1.7288875e-08 -10.260007 0 Loop time of 14.0349 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2593250357 -10.2600070263 -10.2600070263 Force two-norm initial, final = 0.0934375 2.41702e-09 Force max component initial, final = 0.0900575 9.36044e-10 Final line search alpha, max atom move = 1 9.36044e-10 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 97.73 Neigh | 0.040223 | 0.040223 | 0.040223 | 0.0 | 0.29 Comm | 0.073301 | 0.073301 | 0.073301 | 0.0 | 0.52 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.2038 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139435 ave 139435 max 139435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139435 Ave neighs/atom = 1202.03 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 : 760083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760083 -10.264804 -10.264804 -9.1182045 -6.6328501 4.6971438 -25.418907 -10.264804 0 760100 -10.265124 -10.265124 -0.87078848 -0.071699443 -0.19800615 -2.3426598 -10.265124 0 760200 -10.265169 -10.265169 -0.19949587 0.54803349 -0.78241952 -0.36410158 -10.265169 0 760300 -10.265173 -10.265173 0.29844711 0.41211802 0.30865137 0.17457193 -10.265173 0 760400 -10.265175 -10.265175 -0.099439172 -0.44477027 0.1895797 -0.043126944 -10.265175 0 760500 -10.265178 -10.265178 -0.013867562 -0.021482528 0.011996273 -0.032116431 -10.265178 0 760600 -10.265178 -10.265178 0.0046163169 0.0067191358 -0.0020001949 0.0091300097 -10.265178 0 760700 -10.265178 -10.265178 -0.0074644179 -0.0075379389 -0.0085523857 -0.006302929 -10.265178 0 760800 -10.265178 -10.265178 -0.0001106895 -0.00043544516 -0.00061640989 0.00071978656 -10.265178 0 760900 -10.265178 -10.265178 -2.1027664e-05 -1.7044225e-05 -1.1859164e-05 -3.4179602e-05 -10.265178 0 760981 -10.265178 -10.265178 5.1310845e-07 5.2240098e-07 4.4509085e-08 9.7241528e-07 -10.265178 0 Loop time of 18.1186 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2648038696 -10.2651778403 -10.2651778403 Force two-norm initial, final = 0.071368 2.89107e-09 Force max component initial, final = 0.0664278 2.54146e-09 Final line search alpha, max atom move = 1 2.54146e-09 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 97.65 Neigh | 0.065396 | 0.065396 | 0.065396 | 0.0 | 0.36 Comm | 0.095885 | 0.095885 | 0.095885 | 0.0 | 0.53 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.2632 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139520 ave 139520 max 139520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139520 Ave neighs/atom = 1202.76 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 : 760981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760981 -10.267688 -10.267688 -4.7992204 -8.0937695 6.6510035 -12.954895 -10.267688 0 761000 -10.267778 -10.267778 -0.27406275 -0.28028458 -0.21769107 -0.32421261 -10.267778 0 761100 -10.267791 -10.267791 0.19795507 0.06810876 0.28258203 0.24317442 -10.267791 0 761200 -10.267791 -10.267791 -0.015645193 0.076332769 -0.033246958 -0.090021389 -10.267791 0 761300 -10.267792 -10.267792 0.09601 0.14820595 0.051492912 0.088331142 -10.267792 0 761400 -10.267792 -10.267792 0.020812974 -0.0090892941 0.086353103 -0.014824888 -10.267792 0 761500 -10.267792 -10.267792 -0.058684379 -0.043473849 -0.081485489 -0.0510938 -10.267792 0 761600 -10.267792 -10.267792 0.0010985047 0.025598296 -0.0085205144 -0.013782267 -10.267792 0 761700 -10.267792 -10.267792 -0.00022595402 -0.00047745079 4.576017e-05 -0.00024617144 -10.267792 0 761800 -10.267792 -10.267792 -0.0040844103 -5.987366e-05 -0.0091397506 -0.0030536068 -10.267792 0 761900 -10.267792 -10.267792 -5.3010036e-07 -2.8556157e-06 -1.1604629e-06 2.4257775e-06 -10.267792 0 762000 -10.267792 -10.267792 2.8429378e-06 3.4777211e-06 3.9919765e-06 1.0591159e-06 -10.267792 0 762038 -10.267792 -10.267792 -8.1808368e-10 -1.2087155e-09 5.4322866e-11 -1.2998584e-09 -10.267792 0 Loop time of 21.3588 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2676878015 -10.2677919423 -10.2677919423 Force two-norm initial, final = 0.0442663 3.50482e-10 Force max component initial, final = 0.033844 6.28604e-11 Final line search alpha, max atom move = 0.5 3.14302e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 97.92 Neigh | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.10 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.52 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.01 Other | | 0.3109 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139528 ave 139528 max 139528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139528 Ave neighs/atom = 1202.83 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 : 762038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762038 -10.267713 -10.267713 0.056011141 -8.7759703 8.3247562 0.61924747 -10.267713 0 762100 -10.267724 -10.267724 0.31695146 0.48396848 0.1981995 0.2686864 -10.267724 0 762200 -10.267725 -10.267725 0.064410767 0.15184699 -0.046823746 0.08820906 -10.267725 0 762300 -10.267725 -10.267725 0.083372445 0.15514143 0.017345662 0.077630247 -10.267725 0 762400 -10.267725 -10.267725 0.080265568 0.027610905 0.071119022 0.14206678 -10.267725 0 762500 -10.267725 -10.267725 0.024871463 0.016462674 0.029320569 0.028831147 -10.267725 0 762600 -10.267725 -10.267725 0.0016951112 0.0020158094 0.0030450329 2.4491245e-05 -10.267725 0 762700 -10.267725 -10.267725 0.00015144849 0.0006547025 0.00014724435 -0.00034760137 -10.267725 0 762743 -10.267725 -10.267725 -3.6111955e-06 -6.8457671e-05 4.8534781e-05 9.0893034e-06 -10.267725 0 Loop time of 14.3635 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2677130601 -10.2677252015 -10.2677252015 Force two-norm initial, final = 0.0317174 2.44837e-07 Force max component initial, final = 0.022923 1.78852e-07 Final line search alpha, max atom move = 0.5 8.94258e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 98.03 Neigh | 0.004498 | 0.004498 | 0.004498 | 0.0 | 0.03 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 0.51 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.01 Other | | 0.2044 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139544 ave 139544 max 139544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139544 Ave neighs/atom = 1202.97 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 : 762743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762743 -10.265439 -10.265439 4.2214182 -8.5962498 9.2371233 12.023381 -10.265439 0 762800 -10.265514 -10.265514 -0.10353457 -0.0045136835 -0.24094785 -0.065142168 -10.265514 0 762900 -10.265518 -10.265518 0.32640196 0.50028085 0.16699449 0.31193054 -10.265518 0 763000 -10.26552 -10.26552 0.033127341 0.23719964 -0.037904368 -0.099913246 -10.26552 0 763100 -10.26552 -10.26552 0.051684697 0.018634408 0.067096262 0.06932342 -10.26552 0 763200 -10.265521 -10.265521 -0.00083617524 -0.0034013842 0.002344147 -0.0014512885 -10.265521 0 763300 -10.265521 -10.265521 -0.0042936413 -0.010868825 0.0014206652 -0.0034327646 -10.265521 0 763400 -10.265521 -10.265521 -3.2253658e-05 0.00011594265 -0.00031958526 0.00010688164 -10.265521 0 763449 -10.265521 -10.265521 -2.8683901e-08 -4.4046123e-08 -6.5048428e-08 2.3042849e-08 -10.265521 0 Loop time of 14.2897 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2654387886 -10.2655205292 -10.2655205292 Force two-norm initial, final = 0.0461236 1.74381e-08 Force max component initial, final = 0.0314053 3.60042e-09 Final line search alpha, max atom move = 0.5 1.80021e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 97.98 Neigh | 0.011711 | 0.011711 | 0.011711 | 0.0 | 0.08 Comm | 0.072004 | 0.072004 | 0.072004 | 0.0 | 0.50 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.01 Other | | 0.2036 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139738 ave 139738 max 139738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139738 Ave neighs/atom = 1204.64 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763449 -10.261863 -10.261863 6.8501079 -7.8349385 9.2048242 19.180438 -10.261863 0 763500 -10.262043 -10.262043 -0.57688139 -0.35670804 -0.33651356 -1.0374226 -10.262043 0 763600 -10.262046 -10.262046 0.10688225 0.23583823 0.29425959 -0.20945107 -10.262046 0 763700 -10.262047 -10.262047 0.072281261 0.044162637 0.31118599 -0.13850484 -10.262047 0 763800 -10.262048 -10.262048 0.031636622 0.012002113 0.027977603 0.054930149 -10.262048 0 763900 -10.262048 -10.262048 -0.0078424625 -0.0061526599 -0.0099780643 -0.0073966633 -10.262048 0 764000 -10.262048 -10.262048 -0.00045972343 -0.01056575 -0.0088368983 0.018023478 -10.262048 0 764100 -10.262048 -10.262048 0.0020331965 0.0014911189 0.001659389 0.0029490815 -10.262048 0 764200 -10.262048 -10.262048 -0.00047854303 -0.00070840303 -0.00029847421 -0.00042875185 -10.262048 0 764300 -10.262048 -10.262048 0.00024649857 7.5080454e-05 0.00043084095 0.00023357429 -10.262048 0 764400 -10.262048 -10.262048 -2.823043e-05 -4.0548177e-05 -7.5405869e-06 -3.6602525e-05 -10.262048 0 764500 -10.262048 -10.262048 1.8310515e-05 2.6182824e-05 1.9103342e-05 9.6453782e-06 -10.262048 0 764581 -10.262048 -10.262048 6.4185739e-07 -1.7402289e-06 1.2300092e-06 2.4357918e-06 -10.262048 0 Loop time of 22.7562 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2618627735 -10.2620477951 -10.2620477951 Force two-norm initial, final = 0.060333 8.47496e-09 Force max component initial, final = 0.0501064 6.36279e-09 Final line search alpha, max atom move = 1 6.36279e-09 Iterations, force evaluations = 1132 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 97.84 Neigh | 0.047502 | 0.047502 | 0.047502 | 0.0 | 0.21 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.51 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.3256 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139650 ave 139650 max 139650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139650 Ave neighs/atom = 1203.88 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 : 764581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764581 -10.25789 -10.25789 7.8610324 -6.7520043 8.4137339 21.921368 -10.25789 0 764600 -10.258083 -10.258083 -2.521051 -3.2673682 -1.9132121 -2.3825725 -10.258083 0 764700 -10.258123 -10.258123 0.076473642 -0.030642736 0.14581942 0.11424424 -10.258123 0 764800 -10.258124 -10.258124 -0.0057217664 -0.053083987 -0.019090923 0.05500961 -10.258124 0 764900 -10.258124 -10.258124 -0.011246053 -0.0058171541 -0.027258172 -0.00066283215 -10.258124 0 765000 -10.258124 -10.258124 0.014731054 0.016450263 0.028116732 -0.00037383242 -10.258124 0 765100 -10.258124 -10.258124 0.00039955029 0.00031454215 0.00072153008 0.00016257863 -10.258124 0 765200 -10.258124 -10.258124 1.5312935e-05 -1.2745679e-05 4.4551776e-05 1.4132708e-05 -10.258124 0 765297 -10.258124 -10.258124 7.6808338e-08 5.6788529e-08 1.377632e-07 3.5873286e-08 -10.258124 0 Loop time of 14.6585 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578903475 -10.2581236882 -10.2581236882 Force two-norm initial, final = 0.0651578 8.25696e-09 Force max component initial, final = 0.0572795 1.70109e-09 Final line search alpha, max atom move = 0.5 8.50544e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 97.88 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.18 Comm | 0.074894 | 0.074894 | 0.074894 | 0.0 | 0.51 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.2087 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139602 ave 139602 max 139602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139602 Ave neighs/atom = 1203.47 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 : 765297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765297 -10.254122 -10.254122 7.6727069 -5.5206416 7.1796476 21.359115 -10.254122 0 765300 -10.25414 -10.25414 4.7397192 2.8344706 1.6074228 9.7772643 -10.25414 0 765400 -10.254339 -10.254339 0.20272833 0.48712592 0.29298594 -0.17192687 -10.254339 0 765500 -10.25434 -10.25434 0.0047940799 -0.0016577557 -0.013210559 0.029250555 -10.25434 0 765600 -10.25434 -10.25434 -0.0058738543 -0.0038658508 -0.0014798023 -0.01227591 -10.25434 0 765700 -10.25434 -10.25434 0.00067655822 0.0019096829 0.0007643329 -0.00064434115 -10.25434 0 765800 -10.25434 -10.25434 0.0005336642 -9.1953546e-05 -0.0013530331 0.0030459792 -10.25434 0 765900 -10.25434 -10.25434 0.00021708764 -0.00069327473 0.00017748845 0.0011670492 -10.25434 0 766000 -10.25434 -10.25434 -3.848387e-05 -7.8844242e-05 -6.2301219e-05 2.5693852e-05 -10.25434 0 766003 -10.25434 -10.25434 -2.9749892e-06 -3.3467296e-06 -1.9943188e-06 -3.5839192e-06 -10.25434 0 Loop time of 14.2274 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.254122158 -10.2543397089 -10.2543397089 Force two-norm initial, final = 0.0619282 2.74627e-07 Force max component initial, final = 0.0558248 5.50171e-08 Final line search alpha, max atom move = 0.5 2.75086e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 97.84 Neigh | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.21 Comm | 0.073036 | 0.073036 | 0.073036 | 0.0 | 0.51 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.01 Other | | 0.2033 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139521 ave 139521 max 139521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139521 Ave neighs/atom = 1202.77 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 : 766003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766003 -10.250901 -10.250901 6.6693471 -4.2937722 5.7484517 18.553362 -10.250901 0 766100 -10.251064 -10.251064 0.31613666 0.20731063 0.5210804 0.22001894 -10.251064 0 766200 -10.251065 -10.251065 -0.025842362 -0.063390657 -0.043873207 0.029736776 -10.251065 0 766300 -10.251065 -10.251065 -0.02935104 0.02987968 -0.10757614 -0.010356663 -10.251065 0 766400 -10.251065 -10.251065 -0.020888232 -0.015654191 -0.030759873 -0.016250632 -10.251065 0 766500 -10.251065 -10.251065 5.7191991e-05 -0.00014007626 0.00025048038 6.117186e-05 -10.251065 0 766600 -10.251065 -10.251065 2.53643e-05 4.1397358e-07 4.9938835e-05 2.5740093e-05 -10.251065 0 766700 -10.251065 -10.251065 -1.6147125e-06 -1.1756172e-06 3.8129153e-07 -4.0498118e-06 -10.251065 0 766800 -10.251065 -10.251065 -1.6637193e-06 -3.0439833e-06 -1.3764787e-06 -5.7069595e-07 -10.251065 0 766900 -10.251065 -10.251065 -6.2660152e-08 -6.3936633e-08 -7.2674258e-08 -5.1369566e-08 -10.251065 0 767000 -10.251065 -10.251065 -1.0573212e-07 -7.5379654e-08 -1.4367893e-07 -9.8137767e-08 -10.251065 0 767080 -10.251065 -10.251065 4.5189078e-09 6.6246201e-10 -2.4597946e-09 1.5354056e-08 -10.251065 0 Loop time of 21.8479 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2509009536 -10.2510647601 -10.2510647601 Force two-norm initial, final = 0.0531283 5.27609e-11 Force max component initial, final = 0.0485042 4.01388e-11 Final line search alpha, max atom move = 1 4.01388e-11 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.398 | 21.398 | 21.398 | 0.0 | 97.94 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.11 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.51 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.3137 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139504 ave 139504 max 139504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139504 Ave neighs/atom = 1202.62 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 : 767080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767080 -10.248404 -10.248404 5.2027054 -3.1565454 4.2711692 14.493492 -10.248404 0 767100 -10.248494 -10.248494 -4.2121545 -1.4384778 -4.2773214 -6.9206644 -10.248494 0 767200 -10.248504 -10.248504 -0.18133713 -0.36258009 -0.2515163 0.070085014 -10.248504 0 767300 -10.248505 -10.248505 0.047069338 0.1195411 8.0030651e-05 0.021586887 -10.248505 0 767400 -10.248505 -10.248505 0.12457009 0.027591197 0.1987064 0.14741266 -10.248505 0 767500 -10.248505 -10.248505 0.034808087 0.13168529 0.038051674 -0.065312708 -10.248505 0 767600 -10.248505 -10.248505 0.0055055832 -0.00033804381 0.0035826607 0.013272133 -10.248505 0 767700 -10.248505 -10.248505 -0.0042707284 -0.0053020794 -0.0037449879 -0.0037651179 -10.248505 0 767800 -10.248505 -10.248505 0.0057884614 0.0042961788 0.0020498549 0.01101935 -10.248505 0 767900 -10.248505 -10.248505 0.00019881953 0.00011715353 0.00020019164 0.0002791134 -10.248505 0 768000 -10.248505 -10.248505 2.2249305e-05 2.6146264e-05 1.0283432e-05 3.0318218e-05 -10.248505 0 768100 -10.248505 -10.248505 1.3414192e-05 1.0524528e-05 1.1671466e-05 1.8046583e-05 -10.248505 0 768137 -10.248505 -10.248505 9.7093802e-10 -2.0387897e-09 -2.2790661e-08 2.7742265e-08 -10.248505 0 Loop time of 21.5459 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2484042466 -10.2485050359 -10.2485050359 Force two-norm initial, final = 0.0412403 1.63457e-09 Force max component initial, final = 0.0378991 3.74543e-10 Final line search alpha, max atom move = 0.5 1.87271e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.099 | 21.099 | 21.099 | 0.0 | 97.93 Neigh | 0.027492 | 0.027492 | 0.027492 | 0.0 | 0.13 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.51 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.01 Other | | 0.3081 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 1202.07 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 : 768137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768137 -10.246721 -10.246721 3.508322 -2.059054 2.7849953 9.7990246 -10.246721 0 768200 -10.246768 -10.246768 0.16931256 0.10719602 0.26064396 0.1400977 -10.246768 0 768300 -10.246768 -10.246768 -0.0074674249 0.0042333982 -0.016817629 -0.0098180441 -10.246768 0 768400 -10.246768 -10.246768 -0.025803356 -0.0044638205 -0.039078329 -0.033867918 -10.246768 0 768500 -10.246768 -10.246768 9.0396393e-05 0.00083461582 0.0003466922 -0.00091011884 -10.246768 0 768600 -10.246768 -10.246768 -0.00018040894 -0.00027472531 -0.00019996449 -6.6537007e-05 -10.246768 0 768700 -10.246768 -10.246768 1.2114757e-06 -4.365027e-07 -2.2867729e-08 4.0937977e-06 -10.246768 0 768800 -10.246768 -10.246768 4.8983403e-08 1.1702511e-07 1.3060731e-07 -1.0068221e-07 -10.246768 0 768849 -10.246768 -10.246768 -1.1260845e-09 -6.4620153e-10 -1.1147054e-09 -1.6173465e-09 -10.246768 0 Loop time of 14.1676 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2467208507 -10.2467678455 -10.2467678455 Force two-norm initial, final = 0.0277789 4.84082e-11 Force max component initial, final = 0.0256283 1.11036e-11 Final line search alpha, max atom move = 0.5 5.55181e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 97.89 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 0.17 Comm | 0.072594 | 0.072594 | 0.072594 | 0.0 | 0.51 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.01 Other | | 0.2017 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139455 ave 139455 max 139455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139455 Ave neighs/atom = 1202.2 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 : 768849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768849 -10.245891 -10.245891 1.7562568 -0.96835343 1.3664131 4.8707109 -10.245891 0 768900 -10.245903 -10.245903 -0.088227858 -0.16891966 -0.18700022 0.09123631 -10.245903 0 769000 -10.245903 -10.245903 -0.044844555 -0.060709967 -0.005173975 -0.068649723 -10.245903 0 769100 -10.245903 -10.245903 -0.048026862 0.024843704 -0.074213905 -0.094710384 -10.245903 0 769200 -10.245903 -10.245903 -0.055177539 -0.044999448 -0.060781149 -0.05975202 -10.245903 0 769300 -10.245903 -10.245903 0.0056953093 0.0020394341 0.039357766 -0.024311272 -10.245903 0 769400 -10.245903 -10.245903 -0.0060276886 -0.0073298875 -0.00645531 -0.0042978684 -10.245903 0 769500 -10.245903 -10.245903 0.00077776587 0.0010492593 -0.00070077298 0.0019848113 -10.245903 0 769600 -10.245903 -10.245903 0.00012462101 -0.00010753537 0.00018217088 0.00029922752 -10.245903 0 769700 -10.245903 -10.245903 -0.00032769445 -0.00048162733 -8.9615915e-05 -0.0004118401 -10.245903 0 769782 -10.245903 -10.245903 2.2829528e-06 1.6071345e-07 4.8672433e-06 1.8209015e-06 -10.245903 0 Loop time of 18.9253 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2458908934 -10.2459032913 -10.2459032913 Force two-norm initial, final = 0.0137842 1.75393e-08 Force max component initial, final = 0.0127404 1.27321e-08 Final line search alpha, max atom move = 1 1.27321e-08 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.548 | 18.548 | 18.548 | 0.0 | 98.00 Neigh | 0.0088539 | 0.0088539 | 0.0088539 | 0.0 | 0.05 Comm | 0.095135 | 0.095135 | 0.095135 | 0.0 | 0.50 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.272 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769782 -10.24593 -10.24593 -0.032973643 0.044972502 -0.019789631 -0.1241038 -10.24593 0 769800 -10.24593 -10.24593 -0.011334379 -0.05415719 0.054366135 -0.034212082 -10.24593 0 769900 -10.245931 -10.245931 0.054274704 0.078671239 0.032206638 0.051946234 -10.245931 0 770000 -10.245931 -10.245931 0.025148484 0.086956833 -0.049595696 0.038084314 -10.245931 0 770100 -10.245931 -10.245931 -0.010728488 -0.020166974 -0.0064777242 -0.0055407653 -10.245931 0 770200 -10.245931 -10.245931 0.001207909 0.013244605 -0.010478254 0.00085737672 -10.245931 0 770300 -10.245931 -10.245931 0.00060814338 0.0010925463 -0.00016235955 0.00089424343 -10.245931 0 770400 -10.245931 -10.245931 -0.00083878378 0.00020745202 -0.0021763455 -0.00054745788 -10.245931 0 770488 -10.245931 -10.245931 1.0506908e-06 8.5321791e-07 2.5492346e-06 -2.5038014e-07 -10.245931 0 Loop time of 14.3774 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2459296349 -10.2459305979 -10.2459305979 Force two-norm initial, final = 0.000878505 3.79782e-07 Force max component initial, final = 0.000324642 9.05319e-08 Final line search alpha, max atom move = 0.5 4.5266e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.095 | 14.095 | 14.095 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072234 | 0.072234 | 0.072234 | 0.0 | 0.50 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.01 Other | | 0.2087 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770488 -10.246836 -10.246836 -1.7809891 1.0388088 -1.3690371 -5.0127389 -10.246836 0 770500 -10.246847 -10.246847 -0.30472238 0.46101433 -0.61309801 -0.76208347 -10.246847 0 770600 -10.246849 -10.246849 0.009983895 -0.018998583 0.0059661436 0.042984125 -10.246849 0 770700 -10.246849 -10.246849 -0.027787935 -0.0085223112 0.004685263 -0.079526757 -10.246849 0 770800 -10.246849 -10.246849 -0.00077973484 -0.010888654 -0.020635285 0.029184735 -10.246849 0 770900 -10.246849 -10.246849 -0.00021054297 0.00010983244 0.00012569134 -0.0008671527 -10.246849 0 771000 -10.246849 -10.246849 -1.7357523e-06 -6.952026e-07 -2.0148865e-06 -2.4971677e-06 -10.246849 0 771100 -10.246849 -10.246849 1.2872155e-07 -3.2093036e-07 -1.2744829e-06 1.9815779e-06 -10.246849 0 771180 -10.246849 -10.246849 1.203967e-08 2.221865e-09 1.2701085e-08 2.119606e-08 -10.246849 0 Loop time of 14.0136 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2468356613 -10.2468491501 -10.2468491501 Force two-norm initial, final = 0.014178 6.50276e-11 Force max component initial, final = 0.0131128 5.54469e-11 Final line search alpha, max atom move = 1 5.54469e-11 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.733 | 13.733 | 13.733 | 0.0 | 98.00 Neigh | 0.0082011 | 0.0082011 | 0.0082011 | 0.0 | 0.06 Comm | 0.070641 | 0.070641 | 0.070641 | 0.0 | 0.50 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.2005 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139473 ave 139473 max 139473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139473 Ave neighs/atom = 1202.35 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771180 -10.248591 -10.248591 -3.3861303 2.0584674 -2.6515945 -9.5652637 -10.248591 0 771200 -10.248633 -10.248633 -0.81851269 -0.38638786 -1.6471493 -0.42200088 -10.248633 0 771300 -10.248639 -10.248639 0.025308458 -0.043453509 0.092511737 0.026867145 -10.248639 0 771400 -10.248639 -10.248639 -0.0058029202 0.0025328347 -0.010096707 -0.009844888 -10.248639 0 771500 -10.248639 -10.248639 -0.0024770395 -0.015629651 0.0051320003 0.0030665319 -10.248639 0 771600 -10.248639 -10.248639 -8.8308648e-05 -0.00045035857 0.00023265129 -4.7218657e-05 -10.248639 0 771700 -10.248639 -10.248639 -3.9301092e-05 -9.3852221e-05 4.767157e-05 -7.1722625e-05 -10.248639 0 771800 -10.248639 -10.248639 1.5889281e-05 7.6826088e-06 3.21642e-05 7.8210339e-06 -10.248639 0 771900 -10.248639 -10.248639 1.4746593e-07 -5.6457448e-07 9.3851286e-07 6.8459405e-08 -10.248639 0 771908 -10.248639 -10.248639 -4.6206574e-07 -8.6640782e-07 -6.7146864e-08 -4.5264254e-07 -10.248639 0 Loop time of 14.6577 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2485907707 -10.2486386151 -10.2486386151 Force two-norm initial, final = 0.0270956 2.7486e-09 Force max component initial, final = 0.02502 2.26591e-09 Final line search alpha, max atom move = 1 2.26591e-09 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.356 | 14.356 | 14.356 | 0.0 | 97.94 Neigh | 0.011935 | 0.011935 | 0.011935 | 0.0 | 0.08 Comm | 0.075402 | 0.075402 | 0.075402 | 0.0 | 0.51 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.01 Other | | 0.2133 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140465 ave 140465 max 140465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140465 Ave neighs/atom = 1210.91 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771908 -10.251148 -10.251148 -4.8841585 3.0184718 -3.9671295 -13.703818 -10.251148 0 772000 -10.251242 -10.251242 0.044881366 0.067922022 -0.32474848 0.39147055 -10.251242 0 772100 -10.251245 -10.251245 -0.267713 -0.34545681 -0.37828265 -0.079399556 -10.251245 0 772200 -10.251246 -10.251246 0.11818167 0.21355729 -0.0009116221 0.14189936 -10.251246 0 772300 -10.251247 -10.251247 -0.054657079 -0.10706638 -0.002422812 -0.054482042 -10.251247 0 772400 -10.251247 -10.251247 0.0065851439 -0.026589123 0.0080482536 0.038296301 -10.251247 0 772500 -10.251247 -10.251247 0.015255728 0.025086434 0.0012760693 0.01940468 -10.251247 0 772600 -10.251247 -10.251247 0.0050461485 0.019128164 -0.0031658808 -0.00082383761 -10.251247 0 772700 -10.251247 -10.251247 -0.011238231 -0.010571525 -0.012853244 -0.010289926 -10.251247 0 772800 -10.251247 -10.251247 0.00022751213 0.00045026366 0.00050590566 -0.00027363292 -10.251247 0 772900 -10.251247 -10.251247 1.1113531e-06 -3.9733281e-06 -1.464301e-06 8.7716885e-06 -10.251247 0 772975 -10.251247 -10.251247 -1.5432963e-08 7.0620751e-08 -6.3986419e-08 -5.2933221e-08 -10.251247 0 Loop time of 21.6413 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.251147641 -10.2512467713 -10.2512467713 Force two-norm initial, final = 0.0389625 3.3787e-09 Force max component initial, final = 0.0358406 8.75262e-10 Final line search alpha, max atom move = 0.5 4.37631e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 97.95 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.10 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.51 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.3103 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139463 ave 139463 max 139463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139463 Ave neighs/atom = 1202.27 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 : 772975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772975 -10.254405 -10.254405 -6.1320848 3.9925511 -5.2396624 -17.149143 -10.254405 0 773000 -10.254546 -10.254546 -5.0331322 -2.8560779 -7.2217183 -5.0216003 -10.254546 0 773100 -10.25456 -10.25456 0.047573596 0.0044140334 -0.04191731 0.18022407 -10.25456 0 773200 -10.25456 -10.25456 0.047747835 0.015040907 0.1805051 -0.052302505 -10.25456 0 773300 -10.254561 -10.254561 0.10623301 0.14354657 0.0039212251 0.17123125 -10.254561 0 773400 -10.254562 -10.254562 -0.119341 -0.13292254 -0.17529539 -0.049805082 -10.254562 0 773500 -10.254562 -10.254562 -0.0033968779 -0.0028224094 -0.0054984389 -0.0018697853 -10.254562 0 773600 -10.254562 -10.254562 -0.00015441317 -0.0001640321 -0.00010872042 -0.00019048699 -10.254562 0 773632 -10.254562 -10.254562 1.6275634e-05 9.3121279e-06 1.0344424e-05 2.9170349e-05 -10.254562 0 Loop time of 13.2963 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.254404777 -10.2545619834 -10.2545619834 Force two-norm initial, final = 0.0490648 1.2683e-07 Force max component initial, final = 0.0448431 7.628e-08 Final line search alpha, max atom move = 1 7.628e-08 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 97.72 Neigh | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.31 Comm | 0.069139 | 0.069139 | 0.069139 | 0.0 | 0.52 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.191 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139435 ave 139435 max 139435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139435 Ave neighs/atom = 1202.03 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 : 773632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773632 -10.258166 -10.258166 -6.9329497 5.0212434 -6.4409992 -19.379093 -10.258166 0 773700 -10.258366 -10.258366 0.44373909 0.41029676 0.52568812 0.39523238 -10.258366 0 773800 -10.258369 -10.258369 -0.039056261 0.031609152 -0.059817083 -0.088960852 -10.258369 0 773900 -10.25837 -10.25837 -0.053710604 -0.22863933 0.063699047 0.0038084662 -10.25837 0 774000 -10.25837 -10.25837 0.046282571 0.064359976 -0.018223714 0.092711453 -10.25837 0 774100 -10.25837 -10.25837 3.8815876e-05 -0.00074702344 0.00079864352 6.4827555e-05 -10.25837 0 774185 -10.25837 -10.25837 -0.00012015312 -0.00070609984 0.00042964319 -8.4002693e-05 -10.25837 0 Loop time of 11.1961 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2581656761 -10.2583702618 -10.2583702618 Force two-norm initial, final = 0.0561372 3.16595e-06 Force max component initial, final = 0.0506624 1.84524e-06 Final line search alpha, max atom move = 1 1.84524e-06 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 97.69 Neigh | 0.038689 | 0.038689 | 0.038689 | 0.0 | 0.35 Comm | 0.058414 | 0.058414 | 0.058414 | 0.0 | 0.52 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.1602 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 1202.93 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 : 774185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774185 -10.262076 -10.262076 -7.063932 6.0926355 -7.5303931 -19.754038 -10.262076 0 774200 -10.262254 -10.262254 0.061212149 -0.90191799 0.77457687 0.31097757 -10.262254 0 774300 -10.262289 -10.262289 -0.42473256 -0.92126188 0.082202377 -0.43513819 -10.262289 0 774400 -10.262292 -10.262292 0.15926509 0.16822913 0.12856141 0.18100473 -10.262292 0 774500 -10.262292 -10.262292 -0.1055435 0.0079388363 -0.12890301 -0.19566632 -10.262292 0 774600 -10.262293 -10.262293 0.0036625442 0.0046838725 0.012117016 -0.0058132554 -10.262293 0 774700 -10.262293 -10.262293 -0.0017029509 0.0097606319 -0.0048946881 -0.0099747965 -10.262293 0 774800 -10.262293 -10.262293 -0.00081206525 0.00033265209 -0.0014403131 -0.0013285347 -10.262293 0 774900 -10.262293 -10.262293 -1.1396397e-07 -1.4389601e-05 2.3163867e-05 -9.1161578e-06 -10.262293 0 775000 -10.262293 -10.262293 -2.2639627e-08 9.9544288e-07 1.9566047e-06 -3.0199665e-06 -10.262293 0 775041 -10.262293 -10.262293 -4.9559342e-08 1.0720853e-07 -7.974644e-08 -1.7614011e-07 -10.262293 0 Loop time of 17.4086 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2620763951 -10.262292641 -10.262292641 Force two-norm initial, final = 0.0586697 5.78761e-10 Force max component initial, final = 0.0516293 4.60388e-10 Final line search alpha, max atom move = 1 4.60388e-10 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.014 | 17.014 | 17.014 | 0.0 | 97.74 Neigh | 0.051829 | 0.051829 | 0.051829 | 0.0 | 0.30 Comm | 0.090415 | 0.090415 | 0.090415 | 0.0 | 0.52 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.2503 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139523 ave 139523 max 139523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139523 Ave neighs/atom = 1202.78 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 : 775041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775041 -10.265554 -10.265554 -6.1543956 7.1211669 -8.3253891 -17.258965 -10.265554 0 775100 -10.265714 -10.265714 0.50576097 -0.00056965587 -0.094049717 1.6119023 -10.265714 0 775200 -10.265723 -10.265723 0.020004405 -0.046914385 0.010542339 0.09638526 -10.265723 0 775300 -10.265723 -10.265723 0.0062036171 0.024896411 -0.0012469031 -0.0050386567 -10.265723 0 775400 -10.265723 -10.265723 0.012562313 0.015406881 0.011055938 0.011224119 -10.265723 0 775500 -10.265723 -10.265723 -0.011581194 -0.016263295 -0.0081173447 -0.010362942 -10.265723 0 775600 -10.265723 -10.265723 -0.0013888673 -0.0035688843 0.0018407505 -0.0024384681 -10.265723 0 775700 -10.265723 -10.265723 -2.7401672e-05 -0.0004359085 0.0010600997 -0.00070639625 -10.265723 0 775800 -10.265723 -10.265723 0.00024951592 0.00034008565 0.00026157118 0.00014689095 -10.265723 0 775900 -10.265723 -10.265723 4.4480015e-05 0.0001147178 6.8773296e-05 -5.005105e-05 -10.265723 0 776000 -10.265723 -10.265723 5.8462754e-07 3.1372339e-06 2.0976338e-06 -3.4809851e-06 -10.265723 0 776098 -10.265723 -10.265723 1.2519914e-10 -5.5578053e-08 4.7055209e-08 8.8984417e-09 -10.265723 0 Loop time of 21.2476 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2655542362 -10.265723039 -10.265723039 Force two-norm initial, final = 0.0543936 1.48893e-09 Force max component initial, final = 0.0450965 3.33225e-10 Final line search alpha, max atom move = 0.5 1.66613e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.803 | 20.803 | 20.803 | 0.0 | 97.91 Neigh | 0.028901 | 0.028901 | 0.028901 | 0.0 | 0.14 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.51 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.3049 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 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 : 776098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776098 -10.267762 -10.267762 -3.7697797 8.1046524 -8.6276865 -10.786305 -10.267762 0 776100 -10.26777 -10.26777 -1.2311449 -1.2448736 -1.6665321 -0.78202893 -10.26777 0 776200 -10.267834 -10.267834 -0.033557832 -0.025986347 -0.044545995 -0.030141153 -10.267834 0 776300 -10.267834 -10.267834 -0.036043601 -0.013114083 0.0038738549 -0.098890575 -10.267834 0 776400 -10.267834 -10.267834 0.012302474 -0.010274685 -0.015074604 0.06225671 -10.267834 0 776500 -10.267834 -10.267834 0.018118548 0.010062357 0.012425457 0.031867831 -10.267834 0 776600 -10.267834 -10.267834 0.0012014098 0.00099384623 0.0022586028 0.00035178024 -10.267834 0 776700 -10.267834 -10.267834 -1.9877288e-05 -1.5112047e-05 -1.637952e-05 -2.8140298e-05 -10.267834 0 776755 -10.267834 -10.267834 1.0714622e-05 1.6073017e-05 1.2350415e-05 3.7204329e-06 -10.267834 0 Loop time of 13.3705 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2677619137 -10.2678341462 -10.2678341462 Force two-norm initial, final = 0.0423565 5.58006e-08 Force max component initial, final = 0.0281777 4.1973e-08 Final line search alpha, max atom move = 1 4.1973e-08 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.097 | 13.097 | 13.097 | 0.0 | 97.96 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.09 Comm | 0.067783 | 0.067783 | 0.067783 | 0.0 | 0.51 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.1916 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139364 ave 139364 max 139364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139364 Ave neighs/atom = 1201.41 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776755 -10.267749 -10.267749 0.24011994 8.7360916 -8.2445062 0.22877441 -10.267749 0 776800 -10.267761 -10.267761 -0.025733135 -0.12765245 0.097123169 -0.046670125 -10.267761 0 776900 -10.267761 -10.267761 -0.081086959 -0.15700404 -0.016101329 -0.070155504 -10.267761 0 777000 -10.267761 -10.267761 -0.0072819953 -0.010524142 0.0053044477 -0.016626291 -10.267761 0 777100 -10.267761 -10.267761 -0.04473399 -0.002740265 -0.034728592 -0.096733112 -10.267761 0 777200 -10.267761 -10.267761 -0.00016811654 -0.0020433701 -0.0064880017 0.0080270221 -10.267761 0 777300 -10.267761 -10.267761 0.0015201432 0.0022188643 0.0056578271 -0.0033162617 -10.267761 0 777400 -10.267761 -10.267761 -0.00066722287 -0.00060776294 -0.0012889552 -0.00010495043 -10.267761 0 777462 -10.267761 -10.267761 -3.2053285e-06 -0.00019589291 0.00021800932 -3.1732405e-05 -10.267761 0 Loop time of 14.2707 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.267749399 -10.2677614709 -10.2677614709 Force two-norm initial, final = 0.0314623 7.94324e-07 Force max component initial, final = 0.0228189 5.69567e-07 Final line search alpha, max atom move = 1 5.69567e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07127 | 0.07127 | 0.07127 | 0.0 | 0.50 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.01 Other | | 0.2046 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139382 ave 139382 max 139382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139382 Ave neighs/atom = 1201.57 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777462 -10.26487 -10.26487 5.4825399 8.6894529 -7.0651312 14.823298 -10.26487 0 777500 -10.264986 -10.264986 -0.10237587 -0.11153738 -0.098055258 -0.097534967 -10.264986 0 777600 -10.264992 -10.264992 0.0093445 0.055526647 -0.0088974174 -0.018595729 -10.264992 0 777700 -10.264992 -10.264992 -0.03558668 -0.024959162 -0.025597851 -0.056203025 -10.264992 0 777800 -10.264992 -10.264992 -0.0026679917 -0.0043859764 -0.0017744515 -0.0018435471 -10.264992 0 777900 -10.264992 -10.264992 0.0010816576 7.7868204e-05 0.001141562 0.0020255427 -10.264992 0 778000 -10.264992 -10.264992 9.313334e-05 9.7074373e-05 0.00021182118 -2.9495532e-05 -10.264992 0 778100 -10.264992 -10.264992 3.5195798e-05 2.741157e-07 -2.3164645e-05 0.00012847792 -10.264992 0 778178 -10.264992 -10.264992 1.8497652e-07 3.6783036e-07 4.2844868e-07 -2.4134948e-07 -10.264992 0 Loop time of 14.4098 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2648700271 -10.2649924359 -10.2649924359 Force two-norm initial, final = 0.0494074 2.84359e-09 Force max component initial, final = 0.038719 1.11952e-09 Final line search alpha, max atom move = 0.5 5.59762e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 97.92 Neigh | 0.014035 | 0.014035 | 0.014035 | 0.0 | 0.10 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 0.52 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.2107 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778178 -10.259258 -10.259258 10.80248 7.6851201 -5.3196224 30.041942 -10.259258 0 778200 -10.259647 -10.259647 -0.05572028 0.81864602 0.25534067 -1.2411475 -10.259647 0 778300 -10.259691 -10.259691 -0.025254499 -0.29989418 -0.022334431 0.24646512 -10.259691 0 778400 -10.259693 -10.259693 0.0021207278 0.074905299 0.053543793 -0.12208691 -10.259693 0 778500 -10.259693 -10.259693 -0.0028924409 -0.0018212587 -0.0014318496 -0.0054242144 -10.259693 0 778600 -10.259693 -10.259693 -1.0634157e-05 0.00013582772 -0.00024743113 7.9700946e-05 -10.259693 0 778700 -10.259693 -10.259693 -4.3170288e-06 -2.5906838e-06 -3.0953996e-06 -7.2650029e-06 -10.259693 0 778800 -10.259693 -10.259693 -3.8080294e-06 3.9435684e-06 -3.317472e-06 -1.2050184e-05 -10.259693 0 778884 -10.259693 -10.259693 1.6263333e-11 -3.7887939e-09 2.3536049e-09 1.4839791e-09 -10.259693 0 Loop time of 14.2751 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2592576852 -10.2596929771 -10.2596929771 Force two-norm initial, final = 0.0841628 3.88554e-10 Force max component initial, final = 0.0784845 1.13563e-10 Final line search alpha, max atom move = 0.5 5.67813e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 97.71 Neigh | 0.044595 | 0.044595 | 0.044595 | 0.0 | 0.31 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 0.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.2065 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139333 ave 139333 max 139333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139333 Ave neighs/atom = 1201.15 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 : 778884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778884 -10.251826 -10.251826 14.839433 5.8481512 -3.5181029 42.188252 -10.251826 0 778900 -10.252508 -10.252508 -2.6705645 -0.66266296 -3.1903369 -4.1586936 -10.252508 0 779000 -10.252625 -10.252625 -0.2635353 -0.23305972 -0.2390077 -0.31853847 -10.252625 0 779100 -10.252625 -10.252625 -0.017218036 -0.009802576 0.0058340843 -0.047685616 -10.252625 0 779200 -10.252625 -10.252625 -0.00064521523 0.00059285804 0.00062146963 -0.0031499734 -10.252625 0 779239 -10.252625 -10.252625 -8.2175121e-07 -1.5132567e-08 -1.2936619e-06 -1.1564591e-06 -10.252625 0 Loop time of 7.26822 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2518255135 -10.2526251584 -10.2526251584 Force two-norm initial, final = 0.114448 2.32092e-07 Force max component initial, final = 0.110255 4.66595e-08 Final line search alpha, max atom move = 0.5 2.33297e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0716 | 7.0716 | 7.0716 | 0.0 | 97.30 Neigh | 0.050359 | 0.050359 | 0.050359 | 0.0 | 0.69 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 0.54 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.01 Other | | 0.1061 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139297 ave 139297 max 139297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139297 Ave neighs/atom = 1200.84 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 : 779239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779239 -10.243699 -10.243699 16.976246 3.6417998 -1.9950968 49.282035 -10.243699 0 779300 -10.244707 -10.244707 0.31934102 2.6180764 1.2599361 -2.9199893 -10.244707 0 779400 -10.244735 -10.244735 -0.11127708 0.10726469 0.10124714 -0.54234306 -10.244735 0 779500 -10.244735 -10.244735 0.17464407 0.16944336 0.26544593 0.089042921 -10.244735 0 779600 -10.244736 -10.244736 -0.0032999359 -0.43208468 0.047622077 0.37456279 -10.244736 0 779700 -10.244736 -10.244736 -2.2576104e-05 -6.7758694e-05 0.00016297374 -0.00016294335 -10.244736 0 779800 -10.244736 -10.244736 -9.5626073e-05 -8.9173887e-06 -2.2648065e-05 -0.00025531277 -10.244736 0 779837 -10.244736 -10.244736 -6.0691115e-06 -2.9428903e-06 -1.4843446e-05 -4.2099861e-07 -10.244736 0 Loop time of 12.0366 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2436985758 -10.244736127 -10.244736127 Force two-norm initial, final = 0.132459 4.72157e-08 Force max component initial, final = 0.128855 3.88316e-08 Final line search alpha, max atom move = 1 3.88316e-08 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.72 | 11.72 | 11.72 | 0.0 | 97.37 Neigh | 0.07359 | 0.07359 | 0.07359 | 0.0 | 0.61 Comm | 0.065884 | 0.065884 | 0.065884 | 0.0 | 0.55 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.1759 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139185 ave 139185 max 139185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139185 Ave neighs/atom = 1199.87 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 : 779837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779837 -10.235717 -10.235717 17.299161 1.5644985 -0.95591236 51.288896 -10.235717 0 779900 -10.236781 -10.236781 -0.3754275 -0.2341701 -0.077987093 -0.81412532 -10.236781 0 780000 -10.236807 -10.236807 0.0058135445 -0.0092805364 -0.23661728 0.26333845 -10.236807 0 780100 -10.236808 -10.236808 -0.13810338 -0.15850891 -0.12883948 -0.12696173 -10.236808 0 780200 -10.236808 -10.236808 -0.0023422753 0.00075522831 -0.00058524978 -0.0071968044 -10.236808 0 780300 -10.236808 -10.236808 -0.00069142063 -0.0030767025 -0.0012872982 0.0022897388 -10.236808 0 780400 -10.236808 -10.236808 -8.1071363e-05 -6.0847204e-05 -1.5264074e-05 -0.00016710281 -10.236808 0 780500 -10.236808 -10.236808 6.6424185e-06 1.1423108e-05 -7.0747657e-07 9.2116245e-06 -10.236808 0 780543 -10.236808 -10.236808 1.1193025e-10 -1.587644e-09 7.9359338e-10 1.1298414e-09 -10.236808 0 Loop time of 14.2257 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2357168594 -10.2368076948 -10.2368076948 Force two-norm initial, final = 0.137449 1.64727e-09 Force max component initial, final = 0.134178 3.31076e-10 Final line search alpha, max atom move = 0.5 1.65538e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 97.44 Neigh | 0.077802 | 0.077802 | 0.077802 | 0.0 | 0.55 Comm | 0.077082 | 0.077082 | 0.077082 | 0.0 | 0.54 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.01 Other | | 0.2083 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139045 ave 139045 max 139045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139045 Ave neighs/atom = 1198.66 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 : 780543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780543 -10.228341 -10.228341 16.429783 -0.030792673 -0.32278006 49.642922 -10.228341 0 780600 -10.229308 -10.229308 0.456969 0.84677646 -0.21055293 0.73468346 -10.229308 0 780700 -10.229345 -10.229345 0.23933572 0.045737506 0.39432191 0.27794774 -10.229345 0 780800 -10.229345 -10.229345 0.0091765257 0.037669385 -0.017248927 0.0071091193 -10.229345 0 780900 -10.229346 -10.229346 -0.046915233 -0.071407131 -0.038016591 -0.031321977 -10.229346 0 781000 -10.229346 -10.229346 -0.00087491405 -0.0012880628 -0.00037684439 -0.00095983493 -10.229346 0 781100 -10.229346 -10.229346 -6.4654699e-05 -0.00023262774 3.2259864e-05 6.4037761e-06 -10.229346 0 781200 -10.229346 -10.229346 5.465317e-09 -3.0709681e-08 -2.6629534e-08 7.3735166e-08 -10.229346 0 781248 -10.229346 -10.229346 5.6415877e-10 -4.26885e-09 2.5968717e-09 3.3644546e-09 -10.229346 0 Loop time of 14.2174 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2283407582 -10.2293455024 -10.2293455024 Force two-norm initial, final = 0.132941 1.48156e-10 Force max component initial, final = 0.129949 3.05547e-11 Final line search alpha, max atom move = 1 3.05547e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 97.61 Neigh | 0.057061 | 0.057061 | 0.057061 | 0.0 | 0.40 Comm | 0.07535 | 0.07535 | 0.07535 | 0.0 | 0.53 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.2062 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138965 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 1197.97 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 : 781248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781248 -10.221774 -10.221774 14.887934 -1.1312747 0.058186839 45.736891 -10.221774 0 781300 -10.222585 -10.222585 0.52258526 -3.4339837 1.6888204 3.312919 -10.222585 0 781400 -10.22262 -10.22262 0.080324935 0.054821681 0.074294398 0.11185873 -10.22262 0 781500 -10.22262 -10.22262 0.010391116 -0.10808629 0.088522356 0.050737281 -10.22262 0 781600 -10.22262 -10.22262 -0.026192662 0.037283846 0.04291639 -0.15877822 -10.22262 0 781700 -10.222621 -10.222621 0.020977526 0.019303377 0.025265352 0.018363849 -10.222621 0 781800 -10.222621 -10.222621 -0.00032322546 -0.00037597206 -0.0003827753 -0.00021092901 -10.222621 0 781900 -10.222621 -10.222621 0.00070447766 0.0012216851 0.00091688983 -2.5141988e-05 -10.222621 0 781967 -10.222621 -10.222621 2.591085e-07 -1.0496867e-07 4.6726364e-07 4.1503051e-07 -10.222621 0 Loop time of 14.7118 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2217736064 -10.2226205881 -10.2226205881 Force two-norm initial, final = 0.122502 3.71202e-08 Force max component initial, final = 0.119795 1.14753e-08 Final line search alpha, max atom move = 0.5 5.73767e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.34 | 14.34 | 14.34 | 0.0 | 97.47 Neigh | 0.077905 | 0.077905 | 0.077905 | 0.0 | 0.53 Comm | 0.079213 | 0.079213 | 0.079213 | 0.0 | 0.54 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.01 Other | | 0.2133 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138893 ave 138893 max 138893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138893 Ave neighs/atom = 1197.35 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 : 781967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781967 -10.221576 -10.221576 2.0941602 0.51797706 -0.73919822 6.5037018 -10.221576 0 782000 -10.221594 -10.221594 0.36085557 0.98790459 0.49498762 -0.40032549 -10.221594 0 782100 -10.221595 -10.221595 0.018125498 0.050753785 -0.061997917 0.065620625 -10.221595 0 782200 -10.221595 -10.221595 0.0040797547 0.0019923455 0.00058989622 0.0096570223 -10.221595 0 782300 -10.221595 -10.221595 0.0056957727 -0.0065464326 0.01549995 0.008133801 -10.221595 0 782400 -10.221595 -10.221595 -0.0004683549 0.0006870069 0.00059940273 -0.0026914743 -10.221595 0 782500 -10.221595 -10.221595 0.00023170835 0.00068832039 -0.00019142835 0.00019823299 -10.221595 0 782600 -10.221595 -10.221595 3.3820988e-05 3.0956261e-05 2.8489884e-05 4.2016817e-05 -10.221595 0 782633 -10.221595 -10.221595 6.1494465e-06 9.8348033e-06 -1.5492743e-05 2.4106279e-05 -10.221595 0 Loop time of 13.4521 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 = -10.2215762762 -10.2215953125 -10.2215953125 Force two-norm initial, final = 0.0175704 8.29507e-08 Force max component initial, final = 0.0170441 6.31744e-08 Final line search alpha, max atom move = 1 6.31744e-08 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.175 | 13.175 | 13.175 | 0.0 | 97.94 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 0.09 Comm | 0.068508 | 0.068508 | 0.068508 | 0.0 | 0.51 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.1947 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 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 : 782633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782633 -10.215052 -10.215052 13.084933 -1.6687355 0.10923558 40.814299 -10.215052 0 782700 -10.215713 -10.215713 -0.08785617 0.13429795 -0.12337479 -0.27449167 -10.215713 0 782800 -10.215724 -10.215724 -0.10158686 -0.12248708 -0.24534685 0.06307335 -10.215724 0 782900 -10.215725 -10.215725 -0.15515214 -0.16223267 -0.25314828 -0.050075478 -10.215725 0 783000 -10.215725 -10.215725 0.045707636 0.018643537 0.15943514 -0.040955771 -10.215725 0 783100 -10.215725 -10.215725 -0.016878465 -0.02175796 0.0092635507 -0.038140986 -10.215725 0 783200 -10.215725 -10.215725 -0.0035206501 0.0036316662 -0.003126209 -0.011067407 -10.215725 0 783300 -10.215725 -10.215725 0.00072717437 0.00077391208 0.00020914941 0.0011984616 -10.215725 0 783338 -10.215725 -10.215725 1.4954832e-07 -2.5458233e-06 3.1409601e-06 -1.4649184e-07 -10.215725 0 Loop time of 13.9764 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2150520885 -10.2157254669 -10.2157254669 Force two-norm initial, final = 0.109367 1.84368e-07 Force max component initial, final = 0.10697 4.13681e-08 Final line search alpha, max atom move = 0.5 2.0684e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.677 | 13.677 | 13.677 | 0.0 | 97.86 Neigh | 0.024999 | 0.024999 | 0.024999 | 0.0 | 0.18 Comm | 0.071958 | 0.071958 | 0.071958 | 0.0 | 0.51 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.2008 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 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 : 783338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783338 -10.21025 -10.21025 11.097174 -1.9551745 0.19673936 35.049958 -10.21025 0 783400 -10.210736 -10.210736 0.30710168 -1.8856809 1.7225957 1.0843902 -10.210736 0 783500 -10.210749 -10.210749 0.093459833 0.33107455 0.17076696 -0.22146201 -10.210749 0 783600 -10.210749 -10.210749 0.049570815 0.13170549 -0.012502303 0.029509255 -10.210749 0 783700 -10.210749 -10.210749 -0.0025392694 -0.014396176 0.012514323 -0.0057359547 -10.210749 0 783800 -10.210749 -10.210749 0.0010919152 0.0026000216 0.0020135372 -0.0013378132 -10.210749 0 783900 -10.210749 -10.210749 9.1407743e-05 0.00033089 1.3422177e-05 -7.0088945e-05 -10.210749 0 784000 -10.210749 -10.210749 2.5418748e-05 0.0010079368 -0.00034495423 -0.00058672631 -10.210749 0 784044 -10.210749 -10.210749 -4.1904769e-07 3.6231639e-06 -3.6647802e-06 -1.2155268e-06 -10.210749 0 Loop time of 14.242 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2102498544 -10.210749397 -10.210749397 Force two-norm initial, final = 0.0939841 2.83415e-07 Force max component initial, final = 0.0919096 5.658e-08 Final line search alpha, max atom move = 0.5 2.829e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.926 | 13.926 | 13.926 | 0.0 | 97.78 Neigh | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.26 Comm | 0.073454 | 0.073454 | 0.073454 | 0.0 | 0.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.01 Other | | 0.2046 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138954 ave 138954 max 138954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138954 Ave neighs/atom = 1197.88 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 : 784044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784044 -10.20629 -10.20629 9.1299465 -1.9774333 0.19319296 29.17408 -10.20629 0 784100 -10.206629 -10.206629 -0.30176515 -1.7946228 0.88205458 0.0072727979 -10.206629 0 784200 -10.20664 -10.20664 0.11116473 0.18341691 0.078530133 0.071547138 -10.20664 0 784300 -10.20664 -10.20664 -0.00048545755 -0.00053136887 0.0027865673 -0.0037115711 -10.20664 0 784399 -10.20664 -10.20664 -3.8983525e-06 -4.3475253e-06 -4.1268931e-06 -3.2206391e-06 -10.20664 0 Loop time of 7.20694 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2062900912 -10.2066402002 -10.2066402002 Force two-norm initial, final = 0.0782874 4.64119e-07 Force max component initial, final = 0.0765362 1.06153e-07 Final line search alpha, max atom move = 0.5 5.30767e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0297 | 7.0297 | 7.0297 | 0.0 | 97.54 Neigh | 0.036151 | 0.036151 | 0.036151 | 0.0 | 0.50 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.01 Other | | 0.1026 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138915 ave 138915 max 138915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138915 Ave neighs/atom = 1197.54 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 : 784399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784399 -10.203129 -10.203129 7.2739026 -1.7870661 0.1727541 23.43602 -10.203129 0 784400 -10.203141 -10.203141 -4.5007022 -5.6482201 -4.9841551 -2.8697313 -10.203141 0 784500 -10.203354 -10.203354 0.27042978 0.18686034 0.27869034 0.34573866 -10.203354 0 784600 -10.203356 -10.203356 0.13652585 0.10492873 0.067953932 0.23669488 -10.203356 0 784700 -10.203356 -10.203356 0.160342 0.085517023 0.28464027 0.11086872 -10.203356 0 784800 -10.203358 -10.203358 0.079331504 -0.080495107 0.24643133 0.072058294 -10.203358 0 784900 -10.203358 -10.203358 -0.0029930542 -0.029799627 0.00168503 0.019135434 -10.203358 0 785000 -10.203358 -10.203358 0.00045094393 3.7110914e-05 0.00010508016 0.0012106407 -10.203358 0 785100 -10.203358 -10.203358 0.0014877573 0.0019357845 0.00058696433 0.001940523 -10.203358 0 785200 -10.203358 -10.203358 -3.6010358e-05 -2.1309316e-05 -2.1139202e-05 -6.5582557e-05 -10.203358 0 785217 -10.203358 -10.203358 2.1135308e-05 4.5413991e-05 1.1549226e-05 6.4427071e-06 -10.203358 0 Loop time of 16.4999 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2031289535 -10.2033576312 -10.2033576312 Force two-norm initial, final = 0.0629275 1.28862e-07 Force max component initial, final = 0.0615064 1.19227e-07 Final line search alpha, max atom move = 1 1.19227e-07 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.134 | 16.134 | 16.134 | 0.0 | 97.78 Neigh | 0.040871 | 0.040871 | 0.040871 | 0.0 | 0.25 Comm | 0.085594 | 0.085594 | 0.085594 | 0.0 | 0.52 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.2378 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 785217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785217 -10.200724 -10.200724 5.5005283 -1.47166 0.14579143 17.827454 -10.200724 0 785300 -10.200858 -10.200858 -0.78249894 -1.2768886 -0.44393706 -0.6266711 -10.200858 0 785400 -10.200859 -10.200859 -0.041948405 -0.024909986 -0.21534448 0.11440925 -10.200859 0 785500 -10.200859 -10.200859 0.027132895 0.017322471 0.034899217 0.029176997 -10.200859 0 785600 -10.200859 -10.200859 0.057687574 0.0012772453 0.090763349 0.081022127 -10.200859 0 785700 -10.200859 -10.200859 -0.00027667179 -0.00072329965 0.0020209757 -0.0021276914 -10.200859 0 785800 -10.200859 -10.200859 -1.0016887e-05 6.4529471e-06 6.8460856e-06 -4.3349692e-05 -10.200859 0 785885 -10.200859 -10.200859 -7.1956134e-05 -0.00010617175 -0.00037494074 0.00026524408 -10.200859 0 Loop time of 13.4259 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2007241191 -10.2008589918 -10.2008589918 Force two-norm initial, final = 0.0478976 1.2434e-06 Force max component initial, final = 0.0468018 9.84537e-07 Final line search alpha, max atom move = 1 9.84537e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 97.75 Neigh | 0.036414 | 0.036414 | 0.036414 | 0.0 | 0.27 Comm | 0.069886 | 0.069886 | 0.069886 | 0.0 | 0.52 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.1941 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138823 ave 138823 max 138823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138823 Ave neighs/atom = 1196.75 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785885 -10.199041 -10.199041 3.8189323 -1.1015502 0.10632684 12.45202 -10.199041 0 785900 -10.199097 -10.199097 0.37372128 -0.026416746 0.86483912 0.28274148 -10.199097 0 786000 -10.199108 -10.199108 -0.0072347315 -0.12094265 0.13589729 -0.036658834 -10.199108 0 786100 -10.199108 -10.199108 -0.0015169513 -0.0091163936 0.0068302783 -0.0022647387 -10.199108 0 786200 -10.199108 -10.199108 0.00089043831 0.000384569 0.0016926185 0.00059412744 -10.199108 0 Loop time of 6.38016 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1990405643 -10.1991078432 -10.1991078432 Force two-norm initial, final = 0.0334772 4.96957e-06 Force max component initial, final = 0.0326979 4.44536e-06 Final line search alpha, max atom move = 1 4.44536e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2309 | 6.2309 | 6.2309 | 0.0 | 97.66 Neigh | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.37 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.52 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.01 Other | | 0.09198 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 1196.6 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 : 786200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786200 -10.198053 -10.198053 2.2300143 -0.65639516 0.054047677 7.2923903 -10.198053 0 786300 -10.198077 -10.198077 -0.0087094763 0.08219509 0.038664465 -0.14698798 -10.198077 0 786400 -10.198077 -10.198077 -0.0020313256 -0.0067759024 -0.005228015 0.0059099407 -10.198077 0 786500 -10.198077 -10.198077 -0.00028373229 0.0052990116 -0.00012481051 -0.006025398 -10.198077 0 786600 -10.198077 -10.198077 -0.00090290452 0.013854715 0.0026596201 -0.019223049 -10.198077 0 786700 -10.198077 -10.198077 -8.6494961e-05 -0.00013823559 -0.00012512773 3.8784367e-06 -10.198077 0 786800 -10.198077 -10.198077 8.7585194e-05 6.6143622e-05 7.2411443e-05 0.00012420052 -10.198077 0 786837 -10.198077 -10.198077 -1.8462249e-06 -6.9857979e-06 -3.120736e-06 4.5678591e-06 -10.198077 0 Loop time of 12.8014 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1980533239 -10.1980772837 -10.1980772837 Force two-norm initial, final = 0.0196165 2.61736e-08 Force max component initial, final = 0.0191525 1.83493e-08 Final line search alpha, max atom move = 1 1.83493e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.537 | 12.537 | 12.537 | 0.0 | 97.94 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 0.10 Comm | 0.064901 | 0.064901 | 0.064901 | 0.0 | 0.51 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.1847 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 1197.01 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 : 786837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786837 -10.197747 -10.197747 0.69343174 -0.20051225 -0.0038916474 2.2846991 -10.197747 0 786900 -10.19775 -10.19775 -0.00055031047 -0.013250814 -0.0026327704 0.014232653 -10.19775 0 787000 -10.19775 -10.19775 -0.0012741989 -0.0047659212 -0.004201983 0.0051453074 -10.19775 0 787100 -10.19775 -10.19775 0.0033658534 0.002688916 0.0011450699 0.0062635742 -10.19775 0 787193 -10.19775 -10.19775 -2.8035929e-07 7.6134555e-07 5.8287166e-08 -1.6607106e-06 -10.19775 0 Loop time of 7.0733 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1977471832 -10.1977503462 -10.1977503462 Force two-norm initial, final = 0.00618324 6.94689e-08 Force max component initial, final = 0.00600108 1.42042e-08 Final line search alpha, max atom move = 0.5 7.10209e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.931 | 6.931 | 6.931 | 0.0 | 97.99 Neigh | 0.0036812 | 0.0036812 | 0.0036812 | 0.0 | 0.05 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 0.51 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.01 Other | | 0.1021 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138840 ave 138840 max 138840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138840 Ave neighs/atom = 1196.9 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787193 -10.198118 -10.198118 -0.79725922 0.23616477 -0.05346463 -2.5744778 -10.198118 0 787200 -10.198121 -10.198121 0.072662939 0.12965248 0.0021304391 0.086205894 -10.198121 0 787300 -10.198122 -10.198122 0.083501691 0.094653173 -0.0046384102 0.16049031 -10.198122 0 787400 -10.198122 -10.198122 -0.016045657 0.048247929 -0.030523608 -0.065861292 -10.198122 0 787500 -10.198122 -10.198122 -0.0044244799 -0.010077994 0.00021237973 -0.0034078255 -10.198122 0 787557 -10.198122 -10.198122 1.4006982e-05 2.5846415e-05 1.594384e-05 2.3068933e-07 -10.198122 0 Loop time of 7.50907 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1981182586 -10.1981220422 -10.1981220422 Force two-norm initial, final = 0.0069565 8.65249e-07 Force max component initial, final = 0.00676245 1.82567e-07 Final line search alpha, max atom move = 0.5 9.12836e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3575 | 7.3575 | 7.3575 | 0.0 | 97.98 Neigh | 0.0048039 | 0.0048039 | 0.0048039 | 0.0 | 0.06 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.50 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.01 Other | | 0.1084 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787557 -10.199173 -10.199173 -2.2238834 0.67980118 -0.072879316 -7.278572 -10.199173 0 787600 -10.199197 -10.199197 -0.059897498 -0.091295417 0.044908539 -0.13330562 -10.199197 0 787700 -10.199198 -10.199198 0.060928471 0.05261105 0.038119889 0.092054473 -10.199198 0 787800 -10.199198 -10.199198 0.00010509064 0.0011856785 -0.00051364761 -0.00035675896 -10.199198 0 787900 -10.199198 -10.199198 -9.4524951e-05 -0.000174095 2.3651466e-05 -0.00013313132 -10.199198 0 787912 -10.199198 -10.199198 -4.3258972e-07 -1.7659421e-06 1.5980433e-07 3.0836866e-07 -10.199198 0 Loop time of 7.28039 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1991727778 -10.1991980001 -10.1991980001 Force two-norm initial, final = 0.0195848 2.82953e-07 Force max component initial, final = 0.0191181 6.50334e-08 Final line search alpha, max atom move = 0.5 3.25167e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1302 | 7.1302 | 7.1302 | 0.0 | 97.94 Neigh | 0.0086772 | 0.0086772 | 0.0086772 | 0.0 | 0.12 Comm | 0.036989 | 0.036989 | 0.036989 | 0.0 | 0.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.01 Other | | 0.1039 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138834 ave 138834 max 138834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138834 Ave neighs/atom = 1196.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787912 -10.200928 -10.200928 -3.6691013 1.0583893 -0.13174309 -11.93395 -10.200928 0 788000 -10.200995 -10.200995 0.22776316 0.2928383 0.04336019 0.347091 -10.200995 0 788100 -10.200995 -10.200995 -0.0048422643 0.0003212263 -0.018063477 0.0032154576 -10.200995 0 788200 -10.200995 -10.200995 -0.0037667606 0.032035793 -0.03490905 -0.0084270245 -10.200995 0 788300 -10.200995 -10.200995 0.0136091 0.014990235 0.0049370518 0.020900014 -10.200995 0 788400 -10.200995 -10.200995 -6.5457875e-05 2.3508993e-06 -0.00063382837 0.00043510385 -10.200995 0 788500 -10.200995 -10.200995 -3.371645e-05 -2.5222849e-05 -2.1850208e-05 -5.4076294e-05 -10.200995 0 788600 -10.200995 -10.200995 7.7502779e-08 9.0848474e-07 2.095655e-07 -8.8554191e-07 -10.200995 0 788606 -10.200995 -10.200995 8.1573336e-07 1.078022e-06 3.9891288e-07 9.7026522e-07 -10.200995 0 Loop time of 14.1052 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2009276885 -10.2009952272 -10.2009952272 Force two-norm initial, final = 0.0320837 4.14625e-09 Force max component initial, final = 0.0313427 2.83071e-09 Final line search alpha, max atom move = 1 2.83071e-09 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 97.88 Neigh | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.16 Comm | 0.072431 | 0.072431 | 0.072431 | 0.0 | 0.51 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.01 Other | | 0.2032 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138826 ave 138826 max 138826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138826 Ave neighs/atom = 1196.78 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 : 788606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788606 -10.203411 -10.203411 -5.1066765 1.3525233 -0.17247928 -16.500074 -10.203411 0 788700 -10.203536 -10.203536 -0.28280689 -0.34422302 -0.14770915 -0.35648849 -10.203536 0 788800 -10.203538 -10.203538 -0.26040675 -0.2763527 -0.45029034 -0.054577213 -10.203538 0 788900 -10.20354 -10.20354 -0.082753569 0.031618972 -0.07029937 -0.20958031 -10.20354 0 789000 -10.203542 -10.203542 -0.03510571 -0.050700807 -0.024834162 -0.029782159 -10.203542 0 789100 -10.203542 -10.203542 -0.0044371352 -0.032474306 0.017793443 0.0013694575 -10.203542 0 789200 -10.203542 -10.203542 -0.0050206406 -0.0039455433 -0.0063447821 -0.0047715965 -10.203542 0 789300 -10.203542 -10.203542 0.0002078936 0.0042727514 0.000816412 -0.0044654826 -10.203542 0 789400 -10.203542 -10.203542 0.0010613492 0.0007791955 0.00074158919 0.001663263 -10.203542 0 789500 -10.203542 -10.203542 -0.00033024729 -0.00044502068 -0.00045495346 -9.0767728e-05 -10.203542 0 789600 -10.203542 -10.203542 -0.00022990751 -0.00041350202 -0.00041899208 0.00014277156 -10.203542 0 789700 -10.203542 -10.203542 -0.00027940457 -0.00019154498 -2.0783836e-05 -0.0006258849 -10.203542 0 789800 -10.203542 -10.203542 4.9430193e-05 -4.9883432e-05 2.479645e-05 0.00017337756 -10.203542 0 789839 -10.203542 -10.203542 -1.1082473e-08 5.3773452e-07 -4.5139744e-07 -1.1958449e-07 -10.203542 0 Loop time of 25.0794 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2034107985 -10.203541851 -10.203541851 Force two-norm initial, final = 0.0443299 2.75424e-08 Force max component initial, final = 0.0433271 6.08914e-09 Final line search alpha, max atom move = 0.5 3.04457e-09 Iterations, force evaluations = 1233 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.572 | 24.572 | 24.572 | 0.0 | 97.98 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 0.06 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 0.51 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.01 Other | | 0.3625 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138783 ave 138783 max 138783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138783 Ave neighs/atom = 1196.41 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 : 789839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789839 -10.206659 -10.206659 -6.5454115 1.5705755 -0.19395243 -21.012858 -10.206659 0 789900 -10.206865 -10.206865 -0.11247126 0.16281492 -0.26004864 -0.24018007 -10.206865 0 790000 -10.206875 -10.206875 -0.064777742 -0.0061647684 -0.074326083 -0.11384238 -10.206875 0 790100 -10.206875 -10.206875 -0.04935882 -0.011582614 -0.051955509 -0.084538337 -10.206875 0 790200 -10.206875 -10.206875 0.45266759 0.48320322 0.40648122 0.46831833 -10.206875 0 790300 -10.206875 -10.206875 -0.0028403653 -0.0032063511 -0.0045503576 -0.00076438712 -10.206875 0 790400 -10.206875 -10.206875 -0.00032560297 0.00024084216 0.00010276446 -0.0013204155 -10.206875 0 790500 -10.206875 -10.206875 0.0015815935 0.0015709164 0.001679246 0.0014946181 -10.206875 0 790538 -10.206875 -10.206875 2.8738541e-05 -7.7365964e-05 5.1978673e-05 0.00011160291 -10.206875 0 Loop time of 14.1971 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 = -10.2066585876 -10.2068750354 -10.2068750354 Force two-norm initial, final = 0.0564184 5.72651e-07 Force max component initial, final = 0.0551634 2.92981e-07 Final line search alpha, max atom move = 1 2.92981e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 97.82 Neigh | 0.030163 | 0.030163 | 0.030163 | 0.0 | 0.21 Comm | 0.072866 | 0.072866 | 0.072866 | 0.0 | 0.51 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2055 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 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 : 790538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790538 -10.210713 -10.210713 -8.0346253 1.6005372 -0.21471179 -25.489701 -10.210713 0 790600 -10.211031 -10.211031 0.11308278 0.14858133 0.064334825 0.12633219 -10.211031 0 790700 -10.211037 -10.211037 -0.023848616 -0.071631349 -0.012290205 0.012375707 -10.211037 0 790800 -10.211037 -10.211037 -0.020724451 -0.067012436 -0.05871485 0.063553934 -10.211037 0 790900 -10.211037 -10.211037 -0.0020940438 0.010249863 0.026834638 -0.043366632 -10.211037 0 791000 -10.211037 -10.211037 -0.0022105238 -0.0020663262 -0.0030637325 -0.0015015128 -10.211037 0 791036 -10.211037 -10.211037 -0.00052807019 -0.00060524042 -0.00036826304 -0.0006107071 -10.211037 0 Loop time of 10.1423 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2107128779 -10.2110370388 -10.2110370388 Force two-norm initial, final = 0.0683763 2.59213e-06 Force max component initial, final = 0.0668947 1.60273e-06 Final line search alpha, max atom move = 1 1.60273e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8991 | 9.8991 | 9.8991 | 0.0 | 97.60 Neigh | 0.042824 | 0.042824 | 0.042824 | 0.0 | 0.42 Comm | 0.053503 | 0.053503 | 0.053503 | 0.0 | 0.53 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.1459 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138929 ave 138929 max 138929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138929 Ave neighs/atom = 1197.66 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 : 791036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791036 -10.215615 -10.215615 -9.4884358 1.5266992 -0.1961443 -29.795862 -10.215615 0 791100 -10.21606 -10.21606 -0.19891717 -0.14574451 -0.27751932 -0.17348766 -10.21606 0 791200 -10.216067 -10.216067 0.07454224 0.11779595 0.056945628 0.048885142 -10.216067 0 791300 -10.216068 -10.216068 -0.018437569 -0.026064313 -0.006302711 -0.022945683 -10.216068 0 791400 -10.216068 -10.216068 0.0022653371 0.025803816 -0.0076292587 -0.011378546 -10.216068 0 791500 -10.216068 -10.216068 -0.00013182276 -0.0001405097 0.0016898074 -0.001944766 -10.216068 0 791600 -10.216068 -10.216068 0.00052750308 -0.00050886287 0.00034035438 0.0017510177 -10.216068 0 791700 -10.216068 -10.216068 -0.00057657391 -0.00042730924 -0.00014805506 -0.0011543574 -10.216068 0 791768 -10.216068 -10.216068 -9.1725036e-05 -4.5773938e-05 -5.1709143e-05 -0.00017769203 -10.216068 0 Loop time of 14.7755 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2156146881 -10.2160675795 -10.2160675795 Force two-norm initial, final = 0.0798735 6.50401e-07 Force max component initial, final = 0.0781653 4.66152e-07 Final line search alpha, max atom move = 0.5 2.33076e-07 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 97.60 Neigh | 0.063843 | 0.063843 | 0.063843 | 0.0 | 0.43 Comm | 0.077648 | 0.077648 | 0.077648 | 0.0 | 0.53 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.2113 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138807 ave 138807 max 138807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138807 Ave neighs/atom = 1196.61 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 : 791768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791768 -10.221394 -10.221394 -10.888635 1.2802011 -0.11526946 -33.830836 -10.221394 0 791800 -10.221946 -10.221946 0.43748056 1.0281915 0.031751008 0.25249919 -10.221946 0 791900 -10.221984 -10.221984 0.11246381 -0.2236452 -0.15832997 0.71936659 -10.221984 0 792000 -10.221988 -10.221988 -0.34918113 -0.58765084 -0.35573688 -0.10415567 -10.221988 0 792100 -10.22199 -10.22199 -0.13741178 -0.45874973 -0.081544428 0.12805881 -10.22199 0 792200 -10.221992 -10.221992 0.02159165 0.01337142 0.070854512 -0.019450982 -10.221992 0 792300 -10.221992 -10.221992 0.0022329512 -0.0046000101 0.0038985056 0.0074003582 -10.221992 0 792400 -10.221992 -10.221992 1.768564e-05 -4.0261114e-05 5.3091532e-05 4.0226501e-05 -10.221992 0 792484 -10.221992 -10.221992 1.2008723e-05 -1.5388313e-07 2.5091637e-05 1.1088414e-05 -10.221992 0 Loop time of 14.4311 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2213936134 -10.221991922 -10.221991922 Force two-norm initial, final = 0.0906384 9.17607e-08 Force max component initial, final = 0.08871 6.57642e-08 Final line search alpha, max atom move = 0.5 3.28821e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 97.60 Neigh | 0.062839 | 0.062839 | 0.062839 | 0.0 | 0.44 Comm | 0.075898 | 0.075898 | 0.075898 | 0.0 | 0.53 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.2057 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 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 : 792484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792484 -10.228044 -10.228044 -12.23012 0.71326187 0.048190361 -37.451811 -10.228044 0 792500 -10.22868 -10.22868 -0.52807094 -0.33151047 -0.41513442 -0.83756793 -10.22868 0 792600 -10.22879 -10.22879 0.0047212044 0.36663033 0.041335985 -0.3938027 -10.22879 0 792700 -10.228794 -10.228794 0.013953021 -0.0135048 0.019077844 0.036286019 -10.228794 0 792800 -10.228795 -10.228795 -0.00023058111 -0.00086664644 0.043254539 -0.043079636 -10.228795 0 792900 -10.228795 -10.228795 0.012762126 0.0059671662 0.014105432 0.01821378 -10.228795 0 793000 -10.228795 -10.228795 0.024741315 0.0099722931 0.02878644 0.035465214 -10.228795 0 793100 -10.228795 -10.228795 0.020093223 0.015315164 0.013767601 0.031196902 -10.228795 0 793200 -10.228795 -10.228795 -0.0013352941 -0.0045076557 0.002896104 -0.0023943306 -10.228795 0 793300 -10.228795 -10.228795 0.0030223943 0.0073649582 0.0024629154 -0.00076069056 -10.228795 0 793400 -10.228795 -10.228795 0.00078893718 0.00080258852 0.0022864603 -0.00072223724 -10.228795 0 793500 -10.228795 -10.228795 0.0012172803 0.0019659467 0.0015903195 9.5574719e-05 -10.228795 0 793525 -10.228795 -10.228795 -1.1090019e-06 -6.7689819e-05 5.6448997e-05 7.9138172e-06 -10.228795 0 Loop time of 21.1244 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2280442019 -10.2287947664 -10.2287947664 Force two-norm initial, final = 0.100288 8.00232e-07 Force max component initial, final = 0.098154 1.77285e-07 Final line search alpha, max atom move = 0.5 8.86426e-08 Iterations, force evaluations = 1041 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.65 | 20.65 | 20.65 | 0.0 | 97.75 Neigh | 0.059886 | 0.059886 | 0.059886 | 0.0 | 0.28 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.52 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.3038 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138952 ave 138952 max 138952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138952 Ave neighs/atom = 1197.86 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 : 793525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793525 -10.235491 -10.235491 -13.349321 -0.16617065 0.36084376 -40.242636 -10.235491 0 793600 -10.236364 -10.236364 2.4428021 1.5618905 3.1043121 2.6622038 -10.236364 0 793700 -10.236378 -10.236378 -0.081780802 -0.19771276 0.30815932 -0.35578898 -10.236378 0 793800 -10.236379 -10.236379 0.051667191 0.018640625 0.14204861 -0.0056876595 -10.236379 0 793900 -10.236379 -10.236379 -0.011199572 -0.015647349 -0.009856762 -0.008094606 -10.236379 0 794000 -10.236379 -10.236379 -0.01467279 0.0083023894 -0.014216528 -0.03810423 -10.236379 0 794100 -10.236379 -10.236379 0.021348117 0.025866872 0.015786279 0.022391199 -10.236379 0 794200 -10.236379 -10.236379 -0.0042153689 -0.011331831 -0.0055171591 0.0042028832 -10.236379 0 794300 -10.236379 -10.236379 -0.0011964991 -0.0073425596 0.0077814473 -0.0040283851 -10.236379 0 794400 -10.236379 -10.236379 -0.0017698773 -0.0035477326 -0.0058363592 0.0040744598 -10.236379 0 794500 -10.236379 -10.236379 0.002342815 0.0049505968 0.00050367256 0.0015741757 -10.236379 0 794600 -10.236379 -10.236379 0.0025046511 0.003818211 0.0014821046 0.0022136377 -10.236379 0 794700 -10.236379 -10.236379 -0.0010794945 -0.0010088788 -0.0012834548 -0.00094614979 -10.236379 0 794800 -10.236379 -10.236379 0.00015760203 0.00013899315 0.00016377245 0.00017004049 -10.236379 0 794900 -10.236379 -10.236379 -1.9217592e-06 -2.4269971e-06 -9.1316288e-07 -2.4251176e-06 -10.236379 0 794933 -10.236379 -10.236379 -3.177097e-09 -2.2954794e-09 -3.9320239e-09 -3.3037875e-09 -10.236379 0 Loop time of 28.3081 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2354911239 -10.2363790972 -10.2363790972 Force two-norm initial, final = 0.107754 4.6815e-10 Force max component initial, final = 0.105409 1.30629e-10 Final line search alpha, max atom move = 0.5 6.53145e-11 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.671 | 27.671 | 27.671 | 0.0 | 97.75 Neigh | 0.0811 | 0.0811 | 0.0811 | 0.0 | 0.29 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.52 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.01 Other | | 0.4066 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138995 ave 138995 max 138995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138995 Ave neighs/atom = 1198.23 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 : 794933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794933 -10.24353 -10.24353 -14.065212 -1.4300386 0.90349891 -41.669097 -10.24353 0 795000 -10.244459 -10.244459 -0.5946062 -0.3954047 0.12756995 -1.5159839 -10.244459 0 795100 -10.244501 -10.244501 0.245375 0.30353874 0.26532576 0.1672605 -10.244501 0 795200 -10.244503 -10.244503 0.020669342 -0.022103838 -0.096279773 0.18039164 -10.244503 0 795300 -10.244503 -10.244503 0.00054057689 -0.0056790195 -0.013814549 0.021115299 -10.244503 0 795400 -10.244503 -10.244503 -0.0022448349 0.00014906426 0.0019904574 -0.0088740263 -10.244503 0 795500 -10.244503 -10.244503 -0.00096907516 -0.002860023 -0.0007087908 0.00066158828 -10.244503 0 795594 -10.244503 -10.244503 -0.00039436196 -0.00089372803 0.00024718267 -0.00053654052 -10.244503 0 Loop time of 13.5891 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2435297171 -10.2445030107 -10.2445030107 Force two-norm initial, final = 0.111665 2.81944e-06 Force max component initial, final = 0.109079 2.33785e-06 Final line search alpha, max atom move = 1 2.33785e-06 Iterations, force evaluations = 661 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 97.33 Neigh | 0.094712 | 0.094712 | 0.094712 | 0.0 | 0.70 Comm | 0.072784 | 0.072784 | 0.072784 | 0.0 | 0.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.1935 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 1199.52 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 : 795594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795594 -10.251745 -10.251745 -14.087514 -3.1382024 1.7666628 -40.891004 -10.251745 0 795600 -10.252381 -10.252381 -5.4600563 -3.9433781 -4.5113503 -7.9254405 -10.252381 0 795700 -10.252694 -10.252694 -0.6653133 -0.49034188 -0.85352674 -0.65207128 -10.252694 0 795800 -10.252696 -10.252696 -0.12244799 -0.19857552 -0.10217658 -0.066591881 -10.252696 0 795900 -10.252697 -10.252697 -0.21054252 -0.098625331 -0.30670466 -0.22629759 -10.252697 0 796000 -10.252699 -10.252699 -0.0060814551 -0.0077996079 -0.022252764 0.011808007 -10.252699 0 796100 -10.252699 -10.252699 0.0013790292 0.0006873835 -5.0696429e-05 0.0035004005 -10.252699 0 796200 -10.252699 -10.252699 -2.7277131e-07 -0.0001676394 -0.00020147378 0.00036829487 -10.252699 0 796300 -10.252699 -10.252699 -9.6352153e-08 7.5623517e-07 -2.7642113e-06 1.7189197e-06 -10.252699 0 Loop time of 14.3079 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.251744693 -10.2526991579 -10.2526991579 Force two-norm initial, final = 0.109913 1.85658e-07 Force max component initial, final = 0.106977 5.84776e-08 Final line search alpha, max atom move = 0.5 2.92388e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 97.65 Neigh | 0.055166 | 0.055166 | 0.055166 | 0.0 | 0.39 Comm | 0.07479 | 0.07479 | 0.07479 | 0.0 | 0.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.2057 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139224 ave 139224 max 139224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139224 Ave neighs/atom = 1200.21 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 : 796300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796300 -10.259437 -10.259437 -12.952819 -5.1105918 3.094474 -36.842339 -10.259437 0 796400 -10.260218 -10.260218 -0.11850036 0.81554623 -1.1193605 -0.051686774 -10.260218 0 796500 -10.26022 -10.26022 -0.18890348 -0.37013651 -0.083247985 -0.11332595 -10.26022 0 796600 -10.26022 -10.26022 0.15593363 0.17313082 0.17945915 0.11521093 -10.26022 0 796700 -10.260221 -10.260221 -0.021806748 -0.0532288 -0.14576287 0.13357143 -10.260221 0 796800 -10.260221 -10.260221 0.0039561961 0.0028023452 0.0026301534 0.0064360898 -10.260221 0 796900 -10.260221 -10.260221 0.00090167101 0.00097349626 0.0016733129 5.8203902e-05 -10.260221 0 797000 -10.260221 -10.260221 -0.00022096466 3.2546436e-05 -0.00021370378 -0.00048173665 -10.260221 0 797006 -10.260221 -10.260221 -1.884756e-07 2.2348737e-07 -5.3771747e-07 -2.511967e-07 -10.260221 0 Loop time of 14.2758 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2594366967 -10.2602207147 -10.2602207147 Force two-norm initial, final = 0.0999205 7.9602e-08 Force max component initial, final = 0.0963284 1.81262e-08 Final line search alpha, max atom move = 0.5 9.06311e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 97.70 Neigh | 0.050946 | 0.050946 | 0.050946 | 0.0 | 0.36 Comm | 0.07396 | 0.07396 | 0.07396 | 0.0 | 0.52 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.01 Other | | 0.2025 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139447 ave 139447 max 139447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139447 Ave neighs/atom = 1202.13 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 : 797006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797006 -10.26564 -10.26564 -10.304301 -7.0765618 4.9076741 -28.744016 -10.26564 0 797100 -10.266114 -10.266114 -0.70413959 -0.09133481 -0.44590241 -1.5751816 -10.266114 0 797200 -10.266117 -10.266117 0.13362233 -0.010310474 0.1826594 0.22851807 -10.266117 0 797300 -10.266119 -10.266119 -0.36898492 -0.13382667 -0.30059273 -0.67253537 -10.266119 0 797400 -10.266121 -10.266121 -0.040855438 -0.037136007 -0.041204601 -0.044225705 -10.266121 0 797500 -10.266121 -10.266121 0.0082271964 0.0086695291 0.0066010648 0.0094109954 -10.266121 0 797600 -10.266121 -10.266121 -0.013997934 -0.01510597 -0.010775437 -0.016112396 -10.266121 0 797700 -10.266121 -10.266121 0.0001171665 7.3302262e-05 0.00013367331 0.00014452393 -10.266121 0 797712 -10.266121 -10.266121 9.9149114e-09 1.6779301e-06 -1.0907148e-06 -5.5747053e-07 -10.266121 0 Loop time of 14.2637 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2656399806 -10.2661206935 -10.2661206935 Force two-norm initial, final = 0.0802541 1.3163e-07 Force max component initial, final = 0.0751162 3.04556e-08 Final line search alpha, max atom move = 0.5 1.52278e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 97.53 Neigh | 0.072321 | 0.072321 | 0.072321 | 0.0 | 0.51 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 0.53 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.2039 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139500 ave 139500 max 139500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139500 Ave neighs/atom = 1202.59 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 : 797712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797712 -10.269397 -10.269397 -6.2136946 -8.7073993 6.9777081 -16.911393 -10.269397 0 797800 -10.269563 -10.269563 0.58581148 0.89633693 0.058041279 0.80305622 -10.269563 0 797900 -10.269568 -10.269568 0.11885452 0.67346452 -0.087642847 -0.2292581 -10.269568 0 798000 -10.269569 -10.269569 -0.13332602 -0.25915443 0.088095103 -0.22891874 -10.269569 0 798100 -10.269569 -10.269569 -0.0028593362 -0.011065212 -0.0053549249 0.0078421283 -10.269569 0 798200 -10.26957 -10.26957 -0.0048205745 -0.0034684944 -0.0054294754 -0.0055637536 -10.26957 0 798300 -10.26957 -10.26957 -0.00089903931 -0.0019161848 -0.00074617314 -3.4759989e-05 -10.26957 0 798400 -10.26957 -10.26957 -0.00027135251 -0.00053107283 -0.00047597424 0.00019298954 -10.26957 0 798500 -10.26957 -10.26957 -0.0001547784 0.0006515888 -0.00060073915 -0.00051518483 -10.26957 0 798600 -10.26957 -10.26957 -4.5831399e-06 -6.1898608e-06 -8.3787379e-06 8.1917915e-07 -10.26957 0 798700 -10.26957 -10.26957 -1.5176911e-07 -2.3397557e-07 3.8246784e-08 -2.5957853e-07 -10.26957 0 798800 -10.26957 -10.26957 -3.3101615e-10 2.6784773e-10 -5.0939082e-10 -7.5150538e-10 -10.26957 0 798853 -10.26957 -10.26957 6.4938918e-11 2.5398568e-10 3.1963568e-11 -9.11325e-11 -10.26957 0 Loop time of 23.0167 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.269397144 -10.2695695152 -10.2695695152 Force two-norm initial, final = 0.0539333 7.70268e-13 Force max component initial, final = 0.0441774 6.63429e-13 Final line search alpha, max atom move = 1 6.63429e-13 Iterations, force evaluations = 1141 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.544 | 22.544 | 22.544 | 0.0 | 97.95 Neigh | 0.025354 | 0.025354 | 0.025354 | 0.0 | 0.11 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.51 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.01 Other | | 0.3283 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139524 ave 139524 max 139524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139524 Ave neighs/atom = 1202.79 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 : 798853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798853 -10.270264 -10.270264 -1.3881403 -9.5538904 8.8243148 -3.4348455 -10.270264 0 798900 -10.270282 -10.270282 -0.058858817 -0.082376433 0.07310697 -0.16730699 -10.270282 0 799000 -10.270283 -10.270283 0.027460047 0.085538589 0.044134401 -0.047292851 -10.270283 0 799100 -10.270283 -10.270283 -0.049777911 0.06377142 -0.049465666 -0.16363949 -10.270283 0 799200 -10.270283 -10.270283 0.010656053 0.052753907 0.015161562 -0.035947311 -10.270283 0 799300 -10.270283 -10.270283 0.024193465 0.010560479 0.02303422 0.038985696 -10.270283 0 799400 -10.270283 -10.270283 0.00362874 0.023933896 0.00074791768 -0.013795593 -10.270283 0 799489 -10.270283 -10.270283 0.00025154987 0.00027044933 7.2741429e-05 0.00041145886 -10.270283 0 Loop time of 12.9791 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2702637508 -10.2702833768 -10.2702833768 Force two-norm initial, final = 0.0352659 1.31353e-06 Force max component initial, final = 0.0249521 1.07463e-06 Final line search alpha, max atom move = 1 1.07463e-06 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.723 | 12.723 | 12.723 | 0.0 | 98.02 Neigh | 0.0044823 | 0.0044823 | 0.0044823 | 0.0 | 0.03 Comm | 0.065162 | 0.065162 | 0.065162 | 0.0 | 0.50 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.01 Other | | 0.1856 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 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 : 799489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799489 -10.26863 -10.26863 3.0536676 -9.4072826 9.9708459 8.5974396 -10.26863 0 799500 -10.268671 -10.268671 -1.3270045 -1.838732 -0.38546404 -1.7568174 -10.268671 0 799600 -10.268678 -10.268678 -0.005761068 -0.018356327 -0.0060713926 0.0071445156 -10.268678 0 799700 -10.268678 -10.268678 0.043970401 0.031035374 0.065020872 0.035854957 -10.268678 0 799800 -10.268678 -10.268678 -0.015008062 -0.0047670736 -0.031015798 -0.0092413145 -10.268678 0 799900 -10.268678 -10.268678 -0.0045625587 -0.0081483497 -0.0036729543 -0.0018663721 -10.268678 0 800000 -10.268678 -10.268678 0.0023779394 0.0053521578 0.0011785038 0.00060315667 -10.268678 0 800100 -10.268678 -10.268678 -0.00027484877 -0.00052649409 -0.00016372751 -0.00013432472 -10.268678 0 800195 -10.268678 -10.268678 -6.116896e-09 1.5174499e-07 -1.2879813e-07 -4.1297547e-08 -10.268678 0 Loop time of 14.3022 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2686300099 -10.268678478 -10.268678478 Force two-norm initial, final = 0.0426135 1.83163e-08 Force max component initial, final = 0.0260399 4.03133e-09 Final line search alpha, max atom move = 0.5 2.01566e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.009 | 14.009 | 14.009 | 0.0 | 97.95 Neigh | 0.013429 | 0.013429 | 0.013429 | 0.0 | 0.09 Comm | 0.072717 | 0.072717 | 0.072717 | 0.0 | 0.51 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2055 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139558 ave 139558 max 139558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139558 Ave neighs/atom = 1203.09 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800195 -10.265448 -10.265448 6.0656936 -8.555256 10.072876 16.67946 -10.265448 0 800200 -10.265531 -10.265531 -12.406159 -25.211443 3.0552221 -15.062257 -10.265531 0 800300 -10.265592 -10.265592 0.041691224 0.16848406 -0.17800163 0.13459124 -10.265592 0 800400 -10.265593 -10.265593 -0.046287926 -0.11229079 -0.07104523 0.044472246 -10.265593 0 800500 -10.265593 -10.265593 0.00099790394 -0.023255358 0.059095274 -0.032846204 -10.265593 0 800600 -10.265593 -10.265593 -0.0032614851 0.00010227524 -0.006856665 -0.0030300657 -10.265593 0 800700 -10.265593 -10.265593 -0.0012994129 -0.0022351056 0.00047724987 -0.002140383 -10.265593 0 800800 -10.265593 -10.265593 -6.0433167e-05 -1.7991715e-05 -0.00010259842 -6.0709371e-05 -10.265593 0 800900 -10.265593 -10.265593 -8.720825e-09 1.2676327e-07 -9.1811459e-08 -6.1114283e-08 -10.265593 0 800901 -10.265593 -10.265593 -8.720825e-09 1.2676327e-07 -9.1811459e-08 -6.1114283e-08 -10.265593 0 Loop time of 14.3324 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2654480945 -10.2655931948 -10.2655931948 Force two-norm initial, final = 0.0564892 9.9084e-09 Force max component initial, final = 0.0435643 1.99777e-09 Final line search alpha, max atom move = 0.5 9.98884e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.028 | 14.028 | 14.028 | 0.0 | 97.88 Neigh | 0.025631 | 0.025631 | 0.025631 | 0.0 | 0.18 Comm | 0.072821 | 0.072821 | 0.072821 | 0.0 | 0.51 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.2047 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 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 : 800901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800901 -10.261679 -10.261679 7.4219748 -7.3482103 9.297231 20.316904 -10.261679 0 801000 -10.261883 -10.261883 -0.034771473 -0.049205524 -0.057000076 0.0018911816 -10.261883 0 801100 -10.261884 -10.261884 -0.011004106 -0.015968284 0.0002607796 -0.017304815 -10.261884 0 801200 -10.261884 -10.261884 0.00053441769 0.00049344874 0.00025917957 0.00085062477 -10.261884 0 801222 -10.261884 -10.261884 -0.00014474259 -0.00010882802 -0.00029908292 -2.6316824e-05 -10.261884 0 Loop time of 6.48093 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.26167886 -10.2618836723 -10.2618836723 Force two-norm initial, final = 0.0626343 8.93861e-07 Force max component initial, final = 0.053075 7.81404e-07 Final line search alpha, max atom move = 1 7.81404e-07 Iterations, force evaluations = 321 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3256 | 6.3256 | 6.3256 | 0.0 | 97.60 Neigh | 0.028762 | 0.028762 | 0.028762 | 0.0 | 0.44 Comm | 0.033852 | 0.033852 | 0.033852 | 0.0 | 0.52 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Other | | 0.0922 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139650 ave 139650 max 139650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139650 Ave neighs/atom = 1203.88 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 : 801222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801222 -10.257999 -10.257999 7.4494349 -5.9936369 7.9794187 20.362523 -10.257999 0 801300 -10.25819 -10.25819 -0.39299387 -0.5784675 0.15069116 -0.75120525 -10.25819 0 801400 -10.2582 -10.2582 -0.17199415 0.12758592 -0.4944313 -0.14913705 -10.2582 0 801500 -10.2582 -10.2582 -0.002246911 -0.014347146 0.017001129 -0.0093947161 -10.2582 0 801600 -10.2582 -10.2582 0.011768212 0.014832318 0.011696493 0.0087758259 -10.2582 0 801700 -10.2582 -10.2582 -0.010969034 -0.007157279 -0.0083654217 -0.017384401 -10.2582 0 801800 -10.2582 -10.2582 0.0043346746 -0.0028975124 0.00179327 0.014108266 -10.2582 0 801900 -10.2582 -10.2582 2.098931e-05 0.0024734088 0.0015693011 -0.003979742 -10.2582 0 802000 -10.2582 -10.2582 -0.00023247779 -0.0019231987 0.0027307098 -0.0015049445 -10.2582 0 802100 -10.2582 -10.2582 -0.00026031307 -0.00014621816 0.0002884159 -0.00092313694 -10.2582 0 802141 -10.2582 -10.2582 -0.00043373205 -0.0004827828 -0.00025430858 -0.00056410477 -10.2582 0 Loop time of 18.6117 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2579989647 -10.2582004787 -10.2582004787 Force two-norm initial, final = 0.0604731 2.07846e-06 Force max component initial, final = 0.0532069 1.47392e-06 Final line search alpha, max atom move = 1 1.47392e-06 Iterations, force evaluations = 919 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.218 | 18.218 | 18.218 | 0.0 | 97.88 Neigh | 0.031548 | 0.031548 | 0.031548 | 0.0 | 0.17 Comm | 0.09452 | 0.09452 | 0.09452 | 0.0 | 0.51 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.01 Other | | 0.2663 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140493 ave 140493 max 140493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140493 Ave neighs/atom = 1211.15 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802141 -10.254806 -10.254806 6.5884277 -4.6349007 6.4153033 17.984881 -10.254806 0 802200 -10.254959 -10.254959 0.14020226 0.12037795 0.10604676 0.19418207 -10.254959 0 802300 -10.254962 -10.254962 -0.033017393 0.032261217 -0.072040222 -0.059273174 -10.254962 0 802400 -10.254963 -10.254963 -0.030393443 0.027471182 -0.038835851 -0.079815659 -10.254963 0 802500 -10.254963 -10.254963 -0.00090413904 -0.0010649399 -0.00017475755 -0.0014727196 -10.254963 0 802600 -10.254963 -10.254963 -5.7978925e-06 0.0024045171 -0.0030628018 0.00064089097 -10.254963 0 802700 -10.254963 -10.254963 0.00012578209 -0.00034159059 0.00064143078 7.7506082e-05 -10.254963 0 802783 -10.254963 -10.254963 6.159588e-05 0.00039002843 -0.00020917095 3.9301595e-06 -10.254963 0 Loop time of 12.691 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2548061748 -10.2549625516 -10.2549625516 Force two-norm initial, final = 0.0524393 1.19333e-06 Force max component initial, final = 0.0470057 1.0197e-06 Final line search alpha, max atom move = 1 1.0197e-06 Iterations, force evaluations = 642 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.416 | 12.416 | 12.416 | 0.0 | 97.84 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 0.20 Comm | 0.06551 | 0.06551 | 0.06551 | 0.0 | 0.52 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.01 Other | | 0.1826 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139572 ave 139572 max 139572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139572 Ave neighs/atom = 1203.21 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 : 802783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802783 -10.252313 -10.252313 5.1771041 -3.3769097 4.7533846 14.154837 -10.252313 0 802800 -10.252396 -10.252396 -0.38690066 -0.33455313 -0.4984948 -0.32765404 -10.252396 0 802900 -10.252409 -10.252409 -0.11985606 -0.08050884 -0.13921944 -0.13983991 -10.252409 0 803000 -10.25241 -10.25241 -0.033250027 0.0037155233 -0.063806893 -0.039658711 -10.25241 0 803100 -10.25241 -10.25241 -0.010654388 -0.026985622 0.0037597456 -0.0087372886 -10.25241 0 803200 -10.25241 -10.25241 -0.0055132176 -0.0075529355 -0.0094571167 0.00047039945 -10.25241 0 803300 -10.25241 -10.25241 0.0047307175 0.0043400048 0.0050630372 0.0047891104 -10.25241 0 803400 -10.25241 -10.25241 -0.00097493397 -0.00033108458 -0.00051369721 -0.0020800201 -10.25241 0 803492 -10.25241 -10.25241 -2.1016809e-07 -2.0907653e-07 5.5195772e-06 -5.9410049e-06 -10.25241 0 Loop time of 14.5101 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2523126529 -10.2524103264 -10.2524103264 Force two-norm initial, final = 0.0408772 2.0824e-07 Force max component initial, final = 0.0370037 5.08145e-08 Final line search alpha, max atom move = 0.5 2.54073e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 97.94 Neigh | 0.015665 | 0.015665 | 0.015665 | 0.0 | 0.11 Comm | 0.073645 | 0.073645 | 0.073645 | 0.0 | 0.51 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.2085 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139512 ave 139512 max 139512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139512 Ave neighs/atom = 1202.69 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803492 -10.250626 -10.250626 3.5354286 -2.1865427 3.1179214 9.674907 -10.250626 0 803500 -10.250658 -10.250658 -0.32135446 -0.33555669 -0.56659812 -0.061908579 -10.250658 0 803600 -10.250672 -10.250672 -0.0068766417 0.010491056 -0.08561481 0.054493829 -10.250672 0 803700 -10.250672 -10.250672 0.0029999836 0.0041435382 0.0071961906 -0.0023397781 -10.250672 0 803800 -10.250672 -10.250672 -0.00019775039 -0.00086810097 -1.2852161e-05 0.00028770195 -10.250672 0 803866 -10.250672 -10.250672 -7.0262606e-07 -8.1715442e-05 -8.8654299e-05 0.00016826186 -10.250672 0 Loop time of 7.65894 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2506260358 -10.2506720404 -10.2506720404 Force two-norm initial, final = 0.0277691 7.41705e-07 Force max component initial, final = 0.0252967 4.39943e-07 Final line search alpha, max atom move = 0.5 2.19971e-07 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4906 | 7.4906 | 7.4906 | 0.0 | 97.80 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 0.24 Comm | 0.039323 | 0.039323 | 0.039323 | 0.0 | 0.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.01 Other | | 0.1099 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139543 ave 139543 max 139543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139543 Ave neighs/atom = 1202.96 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803866 -10.249797 -10.249797 1.7313237 -1.0470939 1.5075687 4.7334962 -10.249797 0 803900 -10.249808 -10.249808 -0.11540599 0.27887624 -0.38238103 -0.24271319 -10.249808 0 804000 -10.249809 -10.249809 -0.085736048 -0.15107361 -0.11643357 0.010299038 -10.249809 0 804100 -10.249809 -10.249809 -0.023148986 -0.056852997 -0.096542174 0.083948214 -10.249809 0 804200 -10.249809 -10.249809 -0.0055249583 -0.031423247 0.0028607366 0.011987635 -10.249809 0 804300 -10.249809 -10.249809 -0.00030136173 0.0013674366 -3.4248261e-05 -0.0022372735 -10.249809 0 804400 -10.249809 -10.249809 0.00036080941 0.0010896538 0.00086016911 -0.00086739468 -10.249809 0 804427 -10.249809 -10.249809 0.00029116587 0.00052242251 0.00040318962 -5.2114515e-05 -10.249809 0 Loop time of 11.3898 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2497970076 -10.2498090296 -10.2498090296 Force two-norm initial, final = 0.0135839 1.79062e-06 Force max component initial, final = 0.0123781 1.36624e-06 Final line search alpha, max atom move = 1 1.36624e-06 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.158 | 11.158 | 11.158 | 0.0 | 97.97 Neigh | 0.0085843 | 0.0085843 | 0.0085843 | 0.0 | 0.08 Comm | 0.057693 | 0.057693 | 0.057693 | 0.0 | 0.51 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.01 Other | | 0.1641 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139457 ave 139457 max 139457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139457 Ave neighs/atom = 1202.22 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804427 -10.249844 -10.249844 -0.052747862 0.042763181 -0.046170524 -0.15483624 -10.249844 0 804500 -10.249845 -10.249845 -0.0070776887 0.013828166 -0.023135477 -0.011925755 -10.249845 0 804600 -10.249845 -10.249845 -0.0011855179 0.00071353616 -0.0017285511 -0.0025415389 -10.249845 0 804700 -10.249845 -10.249845 -0.0023265494 -0.0054949684 -0.0017009331 0.00021625318 -10.249845 0 804780 -10.249845 -10.249845 1.2484896e-05 6.4988251e-05 -3.8333494e-05 1.0799932e-05 -10.249845 0 Loop time of 7.27464 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2498441126 -10.2498450834 -10.2498450834 Force two-norm initial, final = 0.000918592 2.46351e-07 Force max component initial, final = 0.000404922 1.69954e-07 Final line search alpha, max atom move = 0.5 8.49772e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1345 | 7.1345 | 7.1345 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036162 | 0.036162 | 0.036162 | 0.0 | 0.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.01 Other | | 0.1033 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139452 ave 139452 max 139452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139452 Ave neighs/atom = 1202.17 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804780 -10.250766 -10.250766 -1.7882872 1.1381374 -1.5342462 -4.9687527 -10.250766 0 804800 -10.250778 -10.250778 -0.4067283 -0.061353083 -0.70136438 -0.45746743 -10.250778 0 804900 -10.25078 -10.25078 -0.04997041 -0.06293698 -0.11003862 0.023064369 -10.25078 0 805000 -10.25078 -10.25078 -0.0064577676 -0.0062705098 -0.0010089908 -0.012093802 -10.25078 0 805100 -10.25078 -10.25078 -0.0022573648 -0.0020770416 0.00076460635 -0.0054596593 -10.25078 0 805200 -10.25078 -10.25078 0.00078265148 0.001702458 0.0028844861 -0.0022389897 -10.25078 0 805241 -10.25078 -10.25078 -0.00012193709 0.0001717247 7.2428721e-05 -0.0006099647 -10.25078 0 Loop time of 9.15067 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2507660798 -10.2507796213 -10.2507796213 Force two-norm initial, final = 0.0142386 2.06818e-06 Force max component initial, final = 0.0129941 1.59517e-06 Final line search alpha, max atom move = 1 1.59517e-06 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9614 | 8.9614 | 8.9614 | 0.0 | 97.93 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 0.11 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 0.51 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1313 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805241 -10.252539 -10.252539 -3.4351805 2.2171377 -3.0242838 -9.4983953 -10.252539 0 805300 -10.252585 -10.252585 0.15850949 0.17001551 0.031923568 0.2735894 -10.252585 0 805400 -10.252586 -10.252586 -0.12167299 -0.16716077 -0.1486556 -0.049202609 -10.252586 0 805500 -10.252586 -10.252586 0.0094501647 0.025943126 0.028949734 -0.026542366 -10.252586 0 805600 -10.252587 -10.252587 0.014324913 0.0252837 0.0089055115 0.0087855266 -10.252587 0 805700 -10.252587 -10.252587 -3.0823575e-05 0.012439614 -0.0052564818 -0.0072756028 -10.252587 0 805800 -10.252587 -10.252587 -0.00096454266 -0.0016987521 0.0013212595 -0.0025161353 -10.252587 0 805884 -10.252587 -10.252587 -2.8638503e-05 -0.00012090708 -0.00012099609 0.00015598767 -10.252587 0 Loop time of 13.1541 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2525389805 -10.2525865903 -10.2525865903 Force two-norm initial, final = 0.0272772 8.63145e-07 Force max component initial, final = 0.0248382 4.07913e-07 Final line search alpha, max atom move = 1 4.07913e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 97.86 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.19 Comm | 0.067072 | 0.067072 | 0.067072 | 0.0 | 0.51 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.01 Other | | 0.1888 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139530 ave 139530 max 139530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139530 Ave neighs/atom = 1202.84 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 : 805884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805884 -10.255103 -10.255103 -4.9096829 3.2572978 -4.459762 -13.526585 -10.255103 0 805900 -10.255187 -10.255187 0.39396929 -1.2317682 0.48723307 1.926443 -10.255187 0 806000 -10.255201 -10.255201 -0.0064673954 -0.041539132 -0.12501802 0.14715496 -10.255201 0 806100 -10.255201 -10.255201 0.0090054812 0.022978658 -0.023720401 0.027758186 -10.255201 0 806200 -10.255201 -10.255201 -0.00426123 -0.0019419596 -0.0069076491 -0.0039340811 -10.255201 0 806290 -10.255201 -10.255201 -1.5140619e-06 1.3354827e-05 -2.494957e-05 7.0525574e-06 -10.255201 0 Loop time of 8.27087 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2551033631 -10.2552006343 -10.2552006343 Force two-norm initial, final = 0.0390105 6.3912e-07 Force max component initial, final = 0.0353673 1.31078e-07 Final line search alpha, max atom move = 0.5 6.5539e-08 Iterations, force evaluations = 406 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0845 | 8.0845 | 8.0845 | 0.0 | 97.75 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 0.29 Comm | 0.042796 | 0.042796 | 0.042796 | 0.0 | 0.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.01 Other | | 0.1191 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139492 ave 139492 max 139492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139492 Ave neighs/atom = 1202.52 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 : 806290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806290 -10.258336 -10.258336 -6.0655114 4.3556813 -5.8772314 -16.674984 -10.258336 0 806300 -10.258439 -10.258439 1.7637158 3.2574022 7.9140919 -5.8803467 -10.258439 0 806400 -10.258486 -10.258486 0.48607099 0.46268848 0.4597984 0.53572609 -10.258486 0 806500 -10.258487 -10.258487 0.10931718 0.16620103 0.044994042 0.11675648 -10.258487 0 806600 -10.258487 -10.258487 0.0061619864 -0.0031288674 0.0048586606 0.016756166 -10.258487 0 806700 -10.258487 -10.258487 0.0065569048 0.016702839 0.00016143492 0.0028064407 -10.258487 0 806800 -10.258487 -10.258487 0.00013669146 0.00019475407 0.00018171487 3.3605436e-05 -10.258487 0 806900 -10.258487 -10.258487 0.00020206045 -0.00030993869 0.00066061663 0.00025550341 -10.258487 0 807000 -10.258487 -10.258487 1.9293696e-08 -4.0104937e-06 4.5970132e-06 -5.2863844e-07 -10.258487 0 807016 -10.258487 -10.258487 -3.9846962e-07 -6.1025438e-06 -4.0278283e-06 8.9349632e-06 -10.258487 0 Loop time of 14.604 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2583362508 -10.2584873687 -10.2584873687 Force two-norm initial, final = 0.0486003 4.99578e-08 Force max component initial, final = 0.0435913 2.33585e-08 Final line search alpha, max atom move = 0.5 1.16792e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 97.83 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 0.20 Comm | 0.075235 | 0.075235 | 0.075235 | 0.0 | 0.52 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.01 Other | | 0.2105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139529 ave 139529 max 139529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139529 Ave neighs/atom = 1202.84 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 : 807016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807016 -10.262005 -10.262005 -6.7627742 5.499422 -7.2117698 -18.575975 -10.262005 0 807100 -10.262194 -10.262194 0.033794837 0.16838031 0.25591975 -0.32291555 -10.262194 0 807200 -10.262195 -10.262195 0.047055378 0.078683375 0.0058998622 0.056582897 -10.262195 0 807300 -10.262196 -10.262196 0.017189732 0.067276146 -0.011700251 -0.0040067 -10.262196 0 807400 -10.262196 -10.262196 0.029577647 0.044005221 0.0058200177 0.0389077 -10.262196 0 807500 -10.262196 -10.262196 0.0014976958 0.00065638821 0.0013010734 0.0025356257 -10.262196 0 807600 -10.262196 -10.262196 0.00096638372 0.00088175001 0.0011299502 0.00088745092 -10.262196 0 807700 -10.262196 -10.262196 4.2721088e-05 0.00017222995 6.2401282e-05 -0.00010646797 -10.262196 0 807722 -10.262196 -10.262196 -1.4887581e-08 3.8977292e-06 -3.8691684e-06 -7.3223513e-08 -10.262196 0 Loop time of 14.3365 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620052351 -10.2621955935 -10.2621955935 Force two-norm initial, final = 0.0551275 5.50419e-08 Force max component initial, final = 0.04855 1.5816e-08 Final line search alpha, max atom move = 0.5 7.90799e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 97.80 Neigh | 0.03304 | 0.03304 | 0.03304 | 0.0 | 0.23 Comm | 0.073969 | 0.073969 | 0.073969 | 0.0 | 0.52 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.2069 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139562 ave 139562 max 139562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139562 Ave neighs/atom = 1203.12 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 : 807722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807722 -10.265701 -10.265701 -6.6709797 6.7196834 -8.390103 -18.34252 -10.265701 0 807800 -10.26588 -10.26588 -0.16537548 -0.22102215 0.67903163 -0.95413592 -10.26588 0 807900 -10.265888 -10.265888 0.12807145 -0.46368658 0.30562671 0.54227421 -10.265888 0 808000 -10.26589 -10.26589 0.15642749 0.025607367 0.33865422 0.10502089 -10.26589 0 808100 -10.265891 -10.265891 -0.0064641589 -0.0072530419 -0.0045352502 -0.0076041845 -10.265891 0 808200 -10.265891 -10.265891 0.0015683577 0.0052400038 -0.0024249066 0.001889976 -10.265891 0 808300 -10.265891 -10.265891 0.00048940095 0.00054691573 0.00016547753 0.00075580957 -10.265891 0 808400 -10.265891 -10.265891 1.5012121e-05 -0.00016086215 8.4963238e-05 0.00012093528 -10.265891 0 808443 -10.265891 -10.265891 9.3692129e-08 -4.1313329e-06 9.1809488e-06 -4.7685396e-06 -10.265891 0 Loop time of 14.4478 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2657013316 -10.2658906792 -10.2658906792 Force two-norm initial, final = 0.0566117 3.70189e-08 Force max component initial, final = 0.047928 2.39866e-08 Final line search alpha, max atom move = 0.5 1.19933e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.111 | 14.111 | 14.111 | 0.0 | 97.67 Neigh | 0.052763 | 0.052763 | 0.052763 | 0.0 | 0.37 Comm | 0.075853 | 0.075853 | 0.075853 | 0.0 | 0.53 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.2071 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 Neighbor list builds = 23 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808443 -10.268772 -10.268772 -5.4187944 7.9367007 -9.2208261 -14.972258 -10.268772 0 808500 -10.268895 -10.268895 0.55522216 0.72665694 0.99166133 -0.05265179 -10.268895 0 808600 -10.268903 -10.268903 0.096890042 -0.000120793 0.087354012 0.20343691 -10.268903 0 808700 -10.268903 -10.268903 -0.035458159 -0.062969092 -0.10145747 0.058052085 -10.268903 0 808800 -10.268903 -10.268903 -0.0011164058 -0.00096301478 -0.0027437354 0.00035753279 -10.268903 0 808900 -10.268903 -10.268903 0.002422492 0.002275355 0.0015596326 0.0034324884 -10.268903 0 808960 -10.268903 -10.268903 2.3985371e-05 -5.5272788e-05 -0.00017361663 0.00030084553 -10.268903 0 Loop time of 10.4062 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2687724819 -10.268903064 -10.268903064 Force two-norm initial, final = 0.0511966 1.30886e-06 Force max component initial, final = 0.0391124 7.85952e-07 Final line search alpha, max atom move = 1 7.85952e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.186 | 10.186 | 10.186 | 0.0 | 97.88 Neigh | 0.017546 | 0.017546 | 0.017546 | 0.0 | 0.17 Comm | 0.053325 | 0.053325 | 0.053325 | 0.0 | 0.51 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.01 Other | | 0.1486 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 808960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808960 -10.270325 -10.270325 -2.614087 9.0525791 -9.4816415 -7.4131985 -10.270325 0 809000 -10.270363 -10.270363 0.48688809 0.30408899 0.47408358 0.6824917 -10.270363 0 809100 -10.270365 -10.270365 -0.01435459 -0.03990183 -0.0082679913 0.0051060506 -10.270365 0 809200 -10.270365 -10.270365 0.06962831 -0.014848463 0.084483849 0.13924955 -10.270365 0 809300 -10.270365 -10.270365 -0.011737254 -0.007506774 -0.018505557 -0.0091994321 -10.270365 0 809400 -10.270366 -10.270366 0.0074154036 0.010849117 0.0116574 -0.00026030546 -10.270366 0 809500 -10.270366 -10.270366 0.0018109678 -0.0011179932 0.0054309615 0.0011199352 -10.270366 0 809600 -10.270366 -10.270366 0.0097643778 0.0017587564 0.01423242 0.013301957 -10.270366 0 809700 -10.270366 -10.270366 -0.00048429897 -0.0027164453 0.0012886185 -2.5070054e-05 -10.270366 0 809800 -10.270366 -10.270366 -0.0009266499 -0.0043906254 -0.00023401497 0.0018446907 -10.270366 0 809900 -10.270366 -10.270366 -0.00045971978 -0.00022771646 -0.00092870734 -0.00022273553 -10.270366 0 809985 -10.270366 -10.270366 -0.00031931581 -0.00042620362 -0.00015531516 -0.00037642866 -10.270366 0 Loop time of 20.5215 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2703248628 -10.2703655049 -10.2703655049 Force two-norm initial, final = 0.0396244 1.54998e-06 Force max component initial, final = 0.0247645 1.11279e-06 Final line search alpha, max atom move = 1 1.11279e-06 Iterations, force evaluations = 1025 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.107 | 20.107 | 20.107 | 0.0 | 97.98 Neigh | 0.013375 | 0.013375 | 0.013375 | 0.0 | 0.07 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 0.51 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.01 Other | | 0.2946 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139355 ave 139355 max 139355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139355 Ave neighs/atom = 1201.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809985 -10.26943 -10.26943 1.8049907 9.7285371 -8.9304745 4.6169094 -10.26943 0 810000 -10.269451 -10.269451 -0.77764637 0.12522264 -0.98918459 -1.4689772 -10.269451 0 810100 -10.269454 -10.269454 0.13313855 -0.075069672 0.040734911 0.43375041 -10.269454 0 810200 -10.269454 -10.269454 -0.049038095 -0.065050087 -0.14064062 0.058576419 -10.269454 0 810300 -10.269455 -10.269455 -0.093989731 -0.072214148 -0.011907238 -0.19784781 -10.269455 0 810400 -10.269455 -10.269455 0.0051264193 0.0069832759 0.0076790258 0.00071695616 -10.269455 0 810500 -10.269455 -10.269455 -0.011370778 -0.0097474541 -0.0075549404 -0.01680994 -10.269455 0 810600 -10.269455 -10.269455 0.0017380986 -0.0053694659 0.00022505424 0.010358708 -10.269455 0 810612 -10.269455 -10.269455 0.0010762368 0.00096427914 0.00069432354 0.0015701078 -10.269455 0 Loop time of 12.754 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2694302176 -10.2694549218 -10.2694549218 Force two-norm initial, final = 0.0367218 5.44453e-06 Force max component initial, final = 0.0254072 4.10046e-06 Final line search alpha, max atom move = 1 4.10046e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 97.95 Neigh | 0.013376 | 0.013376 | 0.013376 | 0.0 | 0.10 Comm | 0.064408 | 0.064408 | 0.064408 | 0.0 | 0.51 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1826 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139432 ave 139432 max 139432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139432 Ave neighs/atom = 1202 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 : 810612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810612 -10.265595 -10.265595 7.2493375 9.5665699 -7.5677435 19.749186 -10.265595 0 810700 -10.265801 -10.265801 -0.63299146 -1.1542835 -0.7697214 0.025030534 -10.265801 0 810800 -10.265802 -10.265802 -0.001919494 -0.00078941605 0.0015215831 -0.0064906491 -10.265802 0 810900 -10.265802 -10.265802 0.0093972357 0.011617334 0.0078227779 0.0087515955 -10.265802 0 810967 -10.265802 -10.265802 8.6023743e-08 1.5846531e-06 -2.3749274e-06 1.0483455e-06 -10.265802 0 Loop time of 7.24098 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2655953057 -10.2658017593 -10.2658017593 Force two-norm initial, final = 0.0618421 3.64657e-07 Force max component initial, final = 0.0515802 8.27801e-08 Final line search alpha, max atom move = 0.5 4.139e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.067 | 7.067 | 7.067 | 0.0 | 97.60 Neigh | 0.031967 | 0.031967 | 0.031967 | 0.0 | 0.44 Comm | 0.038157 | 0.038157 | 0.038157 | 0.0 | 0.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.1032 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 810967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810967 -10.259175 -10.259175 12.482601 8.354896 -5.6329498 34.725856 -10.259175 0 811000 -10.259715 -10.259715 -0.12902632 0.43110055 0.29843218 -1.1166117 -10.259715 0 811100 -10.259731 -10.259731 -0.14898383 0.56399924 -1.226016 0.21506526 -10.259731 0 811200 -10.259738 -10.259738 0.36230748 -0.0067332019 0.38347046 0.71018517 -10.259738 0 811300 -10.259741 -10.259741 -0.17463352 0.099697917 -0.073299667 -0.5502988 -10.259741 0 811400 -10.259744 -10.259744 0.081787984 0.133918 -0.0092239072 0.12066986 -10.259744 0 811500 -10.259744 -10.259744 -0.0020664611 -0.0042072391 -0.0010653569 -0.0009267874 -10.259744 0 811600 -10.259744 -10.259744 0.0012458082 -0.00049986335 0.0036510601 0.00058622779 -10.259744 0 811700 -10.259744 -10.259744 -0.00013666198 -0.00015521802 -0.00011101592 -0.000143752 -10.259744 0 811706 -10.259744 -10.259744 -4.3057019e-05 -3.298004e-05 -2.8195416e-05 -6.79956e-05 -10.259744 0 Loop time of 15.1708 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2591747664 -10.2597439485 -10.2597439485 Force two-norm initial, final = 0.096732 2.30973e-07 Force max component initial, final = 0.0907163 1.7761e-07 Final line search alpha, max atom move = 1 1.7761e-07 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.847 | 14.847 | 14.847 | 0.0 | 97.87 Neigh | 0.027415 | 0.027415 | 0.027415 | 0.0 | 0.18 Comm | 0.077516 | 0.077516 | 0.077516 | 0.0 | 0.51 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.2176 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139309 ave 139309 max 139309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139309 Ave neighs/atom = 1200.94 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 : 811706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811706 -10.251206 -10.251206 16.12226 6.2802057 -3.7337165 45.82029 -10.251206 0 811800 -10.252125 -10.252125 0.054066123 1.1766503 -1.6101443 0.59569237 -10.252125 0 811900 -10.252132 -10.252132 0.0043735798 0.38917433 -0.17879295 -0.19726064 -10.252132 0 812000 -10.252134 -10.252134 0.083376319 0.069834383 0.23198907 -0.051694498 -10.252134 0 812100 -10.252136 -10.252136 -0.24135142 -0.23694004 -0.20029655 -0.28681767 -10.252136 0 812200 -10.252136 -10.252136 0.060583478 0.082780939 0.074058373 0.024911121 -10.252136 0 812300 -10.252136 -10.252136 -0.0035128475 -0.0097870981 -0.024167457 0.023416013 -10.252136 0 812400 -10.252136 -10.252136 -0.0049396121 -0.00086981837 -0.0041246084 -0.0098244095 -10.252136 0 812500 -10.252136 -10.252136 -4.1680077e-05 -3.7065719e-05 2.8719565e-06 -9.0846467e-05 -10.252136 0 812600 -10.252136 -10.252136 -8.8972249e-06 3.5532531e-05 2.270734e-06 -6.449494e-05 -10.252136 0 812700 -10.252136 -10.252136 9.3710954e-06 1.5978117e-05 1.4397014e-05 -2.2618444e-06 -10.252136 0 812763 -10.252136 -10.252136 -6.1353507e-10 -3.0446564e-08 2.0523366e-08 8.0825929e-09 -10.252136 0 Loop time of 21.1433 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2512056927 -10.2521358 -10.2521358 Force two-norm initial, final = 0.124251 1.9139e-09 Force max component initial, final = 0.119746 4.5398e-10 Final line search alpha, max atom move = 0.5 2.2699e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.689 | 20.689 | 20.689 | 0.0 | 97.85 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.18 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.52 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.01 Other | | 0.3051 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139189 ave 139189 max 139189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139189 Ave neighs/atom = 1199.91 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 : 812763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812763 -10.242787 -10.242787 17.783628 3.8885102 -2.2192154 51.681589 -10.242787 0 812800 -10.243845 -10.243845 -7.3469565 -13.993275 -3.8329609 -4.2146337 -10.243845 0 812900 -10.243913 -10.243913 -0.24002366 -0.057132055 -0.62909472 -0.033844201 -10.243913 0 813000 -10.243915 -10.243915 0.20591442 0.52815487 0.044185545 0.04540285 -10.243915 0 813100 -10.243917 -10.243917 -0.13426981 -0.094684011 -0.016315655 -0.29180976 -10.243917 0 813200 -10.243917 -10.243917 0.002938027 -0.012526356 0.0069381371 0.0144023 -10.243917 0 813300 -10.243918 -10.243918 -0.0019657616 0.011052365 -0.01159096 -0.0053586891 -10.243918 0 813400 -10.243918 -10.243918 -0.0025737727 -0.0060578171 -0.00091715026 -0.00074635075 -10.243918 0 813500 -10.243918 -10.243918 -0.0054743959 -0.0095873255 0.0017618733 -0.0085977354 -10.243918 0 813600 -10.243918 -10.243918 -2.4678444e-06 -0.00011888906 -1.4778489e-05 0.00012626401 -10.243918 0 813700 -10.243918 -10.243918 0.00013190084 4.303975e-05 0.0001710063 0.00018165647 -10.243918 0 813800 -10.243918 -10.243918 1.9696122e-06 1.7111025e-05 -7.1490152e-06 -4.0531729e-06 -10.243918 0 813820 -10.243918 -10.243918 -1.4011044e-09 -6.7923835e-09 6.7537547e-09 -4.1646843e-09 -10.243918 0 Loop time of 21.14 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2427868128 -10.2439175075 -10.2439175075 Force two-norm initial, final = 0.138935 3.20931e-09 Force max component initial, final = 0.135133 7.73835e-10 Final line search alpha, max atom move = 0.5 3.86917e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.665 | 20.665 | 20.665 | 0.0 | 97.75 Neigh | 0.058366 | 0.058366 | 0.058366 | 0.0 | 0.28 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.52 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.01 Other | | 0.3048 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 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 : 813820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813820 -10.234671 -10.234671 17.766172 1.7185217 -1.1693496 52.749343 -10.234671 0 813900 -10.2358 -10.2358 1.2394468 2.5454325 0.65478452 0.51812344 -10.2358 0 814000 -10.235815 -10.235815 -0.039834587 -0.023608346 -0.022101477 -0.073793939 -10.235815 0 814100 -10.235816 -10.235816 -0.023166572 0.0075598749 0.0089702377 -0.086029828 -10.235816 0 814200 -10.235816 -10.235816 0.00091352119 0.0037453436 0.00034453522 -0.0013493152 -10.235816 0 814300 -10.235816 -10.235816 0.00036808162 0.00058752101 -0.0043814909 0.0048982148 -10.235816 0 814400 -10.235816 -10.235816 0.00016830019 0.00010966771 0.00022318226 0.00017205059 -10.235816 0 814463 -10.235816 -10.235816 -0.00022845671 -0.00036185991 -0.00012276454 -0.00020074568 -10.235816 0 Loop time of 12.8235 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2346706692 -10.2358158204 -10.2358158204 Force two-norm initial, final = 0.141377 1.19559e-06 Force max component initial, final = 0.138006 9.47415e-07 Final line search alpha, max atom move = 1 9.47415e-07 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 97.54 Neigh | 0.061051 | 0.061051 | 0.061051 | 0.0 | 0.48 Comm | 0.068359 | 0.068359 | 0.068359 | 0.0 | 0.53 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.01 Other | | 0.1847 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139041 ave 139041 max 139041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139041 Ave neighs/atom = 1198.63 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 : 814463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814463 -10.227247 -10.227247 16.689597 0.1015564 -0.48158256 50.448817 -10.227247 0 814500 -10.228226 -10.228226 0.64470466 0.68928814 0.44798117 0.79684466 -10.228226 0 814600 -10.228276 -10.228276 -0.01873149 0.33435296 -0.34288221 -0.047665218 -10.228276 0 814700 -10.228278 -10.228278 -1.9051665e-05 0.038159957 -0.080545697 0.042328585 -10.228278 0 814800 -10.228279 -10.228279 -0.015205159 -0.051016327 0.0080269035 -0.0026260547 -10.228279 0 814900 -10.228279 -10.228279 -0.01110671 -0.034944522 -0.03691052 0.038534913 -10.228279 0 815000 -10.228279 -10.228279 0.0006894368 -0.0092750351 0.014444237 -0.0031008918 -10.228279 0 815100 -10.228279 -10.228279 -0.0018303159 -0.0014513498 -0.0030608255 -0.00097877252 -10.228279 0 815200 -10.228279 -10.228279 0.0005465993 0.001712173 0.0006056055 -0.00067798062 -10.228279 0 815300 -10.228279 -10.228279 0.0016097003 0.0020155641 0.001615009 0.0011985278 -10.228279 0 815400 -10.228279 -10.228279 -8.8384167e-05 -7.5695031e-05 1.1047013e-05 -0.00020050448 -10.228279 0 815500 -10.228279 -10.228279 0.00016893263 0.0003204331 0.00024887268 -6.2507895e-05 -10.228279 0 815520 -10.228279 -10.228279 -3.0812998e-07 3.5211127e-07 -1.1226347e-06 -1.5386652e-07 -10.228279 0 Loop time of 21.0715 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2272471437 -10.2282787129 -10.2282787129 Force two-norm initial, final = 0.135098 1.18002e-07 Force max component initial, final = 0.132069 2.97929e-08 Final line search alpha, max atom move = 0.5 1.48964e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 97.80 Neigh | 0.050509 | 0.050509 | 0.050509 | 0.0 | 0.24 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.52 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.3031 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138965 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 1197.97 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815520 -10.220678 -10.220678 14.969044 -1.0618351 -0.1192084 46.088174 -10.220678 0 815600 -10.221526 -10.221526 0.10353477 0.00044305525 0.017604514 0.29255675 -10.221526 0 815700 -10.221535 -10.221535 -0.03134823 -0.021806034 -0.030441669 -0.041796988 -10.221535 0 815800 -10.221535 -10.221535 -0.0095172245 -0.081539828 -0.040157235 0.093145389 -10.221535 0 815900 -10.221535 -10.221535 -0.001329882 -0.0030061038 -0.0011393417 0.00015579954 -10.221535 0 816000 -10.221535 -10.221535 -0.0064814055 -0.002750357 -0.0078851772 -0.0088086823 -10.221535 0 816096 -10.221535 -10.221535 0.0014897404 0.0025190735 0.0011358532 0.00081429455 -10.221535 0 Loop time of 11.5192 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2206775042 -10.2215351285 -10.2215351285 Force two-norm initial, final = 0.12344 8.05497e-06 Force max component initial, final = 0.120725 6.60287e-06 Final line search alpha, max atom move = 1 6.60287e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 97.50 Neigh | 0.060865 | 0.060865 | 0.060865 | 0.0 | 0.53 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 0.53 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.01 Other | | 0.1654 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138873 ave 138873 max 138873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138873 Ave neighs/atom = 1197.18 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 : 816096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816096 -10.220758 -10.220758 1.5699077 0.40001939 -0.54745543 4.8571592 -10.220758 0 816100 -10.22076 -10.22076 -2.0979833 -4.1025634 -3.8747896 1.6834031 -10.22076 0 816200 -10.220769 -10.220769 -0.020958461 -0.030568567 0.0091377645 -0.04144458 -10.220769 0 816300 -10.220769 -10.220769 -0.007379102 -0.0058134911 -0.01953843 0.0032146148 -10.220769 0 816400 -10.220769 -10.220769 -0.0039335921 -0.0080929151 0.0071267205 -0.010834582 -10.220769 0 816500 -10.220769 -10.220769 0.007201637 0.0064999567 0.010583017 0.0045219372 -10.220769 0 816564 -10.220769 -10.220769 -0.00073431397 -0.00061769461 -0.00059057632 -0.00099467099 -10.220769 0 Loop time of 9.32926 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2207579288 -10.220768608 -10.220768608 Force two-norm initial, final = 0.0131243 3.49821e-06 Force max component initial, final = 0.0127302 2.60694e-06 Final line search alpha, max atom move = 1 2.60694e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1387 | 9.1387 | 9.1387 | 0.0 | 97.96 Neigh | 0.007355 | 0.007355 | 0.007355 | 0.0 | 0.08 Comm | 0.047749 | 0.047749 | 0.047749 | 0.0 | 0.51 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Other | | 0.1345 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 1197.32 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816564 -10.214236 -10.214236 13.081801 -1.6364163 -0.019841139 40.901662 -10.214236 0 816600 -10.214875 -10.214875 0.24152771 0.32918355 0.23119315 0.16420643 -10.214875 0 816700 -10.214909 -10.214909 0.08497405 0.075047475 0.074596758 0.10527792 -10.214909 0 816800 -10.21491 -10.21491 -0.0035085994 0.0024640783 -0.0099142011 -0.0030756753 -10.21491 0 816900 -10.21491 -10.21491 -0.015766959 -0.028980834 -0.014423105 -0.0038969399 -10.21491 0 817000 -10.21491 -10.21491 -0.00032534727 -0.015043124 -0.011633577 0.02570066 -10.21491 0 817100 -10.21491 -10.21491 -2.2591188e-06 9.1483177e-06 -0.00017761556 0.00016168989 -10.21491 0 817200 -10.21491 -10.21491 4.1552599e-07 3.6738498e-07 -2.665664e-05 2.7535833e-05 -10.21491 0 817269 -10.21491 -10.21491 -1.699043e-08 -6.5616372e-08 -4.1316787e-07 4.2781295e-07 -10.21491 0 Loop time of 14.1722 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2142356271 -10.214910124 -10.214910124 Force two-norm initial, final = 0.109595 1.8177e-09 Force max component initial, final = 0.107207 1.12132e-09 Final line search alpha, max atom move = 0.5 5.60661e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 97.75 Neigh | 0.038577 | 0.038577 | 0.038577 | 0.0 | 0.27 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.52 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.01 Other | | 0.2046 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 817269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817269 -10.209456 -10.209456 11.079317 -1.9127905 0.088660261 35.06208 -10.209456 0 817300 -10.209908 -10.209908 -1.0028913 -0.90032165 0.070785234 -2.1791376 -10.209908 0 817400 -10.209954 -10.209954 0.03258166 -0.030219324 0.032302058 0.095662247 -10.209954 0 817500 -10.209954 -10.209954 0.12787263 0.059788609 0.13784338 0.18598589 -10.209954 0 817600 -10.209954 -10.209954 -0.057028097 -0.071264017 -0.060252671 -0.039567601 -10.209954 0 817700 -10.209955 -10.209955 0.005699484 0.033816631 0.014189575 -0.030907753 -10.209955 0 817800 -10.209955 -10.209955 0.0027054571 0.0016586741 0.012523851 -0.0060661536 -10.209955 0 817900 -10.209955 -10.209955 0.003359512 0.0076909063 -0.0062062336 0.0085938634 -10.209955 0 818000 -10.209955 -10.209955 0.0061635508 0.0099421513 0.0065009803 0.0020475207 -10.209955 0 818100 -10.209955 -10.209955 -0.00086099518 -0.0023340686 -0.0014871295 0.0012382126 -10.209955 0 818200 -10.209955 -10.209955 -0.00026030427 -0.00058263894 -0.00080823656 0.0006099627 -10.209955 0 818300 -10.209955 -10.209955 2.0503347e-05 0.00031480113 0.00020893033 -0.00046222141 -10.209955 0 818326 -10.209955 -10.209955 -4.5348335e-08 8.3807586e-08 -1.8623986e-07 -3.3612726e-08 -10.209955 0 Loop time of 21.2523 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2094560872 -10.2099546756 -10.2099546756 Force two-norm initial, final = 0.0940069 2.32677e-08 Force max component initial, final = 0.0919481 5.72475e-09 Final line search alpha, max atom move = 0.5 2.86237e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.797 | 20.797 | 20.797 | 0.0 | 97.86 Neigh | 0.035927 | 0.035927 | 0.035927 | 0.0 | 0.17 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.51 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 0.3078 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138816 ave 138816 max 138816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138816 Ave neighs/atom = 1196.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818326 -10.20552 -10.20552 9.0994094 -1.9455596 0.127852 29.115936 -10.20552 0 818400 -10.20586 -10.20586 0.36103847 0.3543703 -0.84685766 1.5756028 -10.20586 0 818500 -10.205868 -10.205868 -0.0080772628 -0.0014318728 -0.070057597 0.047257681 -10.205868 0 818600 -10.205868 -10.205868 0.015252733 0.054756575 -0.042472333 0.033473959 -10.205868 0 818700 -10.205868 -10.205868 0.0026692916 0.0031554675 0.0047735072 7.8899988e-05 -10.205868 0 818800 -10.205869 -10.205869 0.017142689 0.007077752 0.010285767 0.034064547 -10.205869 0 818900 -10.205869 -10.205869 0.00037793482 0.0011786329 0.0040178759 -0.0040627043 -10.205869 0 819000 -10.205869 -10.205869 0.0001255835 -4.5984247e-05 -0.00040850778 0.00083124253 -10.205869 0 819100 -10.205869 -10.205869 9.3429162e-05 0.00015405024 8.2840422e-05 4.3396828e-05 -10.205869 0 819105 -10.205869 -10.205869 -0.00017002009 -0.00010647868 -0.00023287287 -0.00017070874 -10.205869 0 Loop time of 15.8905 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2055201728 -10.2058685015 -10.2058685015 Force two-norm initial, final = 0.0781261 8.15944e-07 Force max component initial, final = 0.0763892 6.1118e-07 Final line search alpha, max atom move = 1 6.1118e-07 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.549 | 15.549 | 15.549 | 0.0 | 97.85 Neigh | 0.029561 | 0.029561 | 0.029561 | 0.0 | 0.19 Comm | 0.08145 | 0.08145 | 0.08145 | 0.0 | 0.51 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.2289 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138814 ave 138814 max 138814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138814 Ave neighs/atom = 1196.67 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 : 819105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819105 -10.202381 -10.202381 7.2469972 -1.7618006 0.13976245 23.36303 -10.202381 0 819200 -10.202606 -10.202606 0.038749634 -0.45900078 0.23527525 0.33997443 -10.202606 0 819300 -10.202607 -10.202607 0.11485271 0.067621829 0.15450848 0.12242782 -10.202607 0 819400 -10.202608 -10.202608 0.019042279 -0.010488073 0.05840045 0.0092144592 -10.202608 0 819500 -10.202608 -10.202608 0.013328573 -0.059250262 0.046128776 0.053107206 -10.202608 0 819600 -10.202608 -10.202608 -0.0062255312 -0.0060717125 0.012898559 -0.02550344 -10.202608 0 819700 -10.202608 -10.202608 0.0039640544 0.0060284335 0.0018664999 0.0039972298 -10.202608 0 819800 -10.202608 -10.202608 -5.5113347e-05 -0.00057967144 -0.00013199123 0.00054632263 -10.202608 0 819815 -10.202608 -10.202608 -0.00024235821 -0.00045642757 -0.00015210761 -0.00011853945 -10.202608 0 Loop time of 14.1523 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2023812391 -10.202608309 -10.202608309 Force two-norm initial, final = 0.0627275 1.89556e-06 Force max component initial, final = 0.0613193 1.19837e-06 Final line search alpha, max atom move = 1 1.19837e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 97.84 Neigh | 0.026887 | 0.026887 | 0.026887 | 0.0 | 0.19 Comm | 0.073125 | 0.073125 | 0.073125 | 0.0 | 0.52 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.2048 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138779 ave 138779 max 138779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138779 Ave neighs/atom = 1196.37 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 : 819815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819815 -10.199996 -10.199996 5.4613278 -1.4605366 0.094514323 17.750006 -10.199996 0 819900 -10.200128 -10.200128 0.15130579 -0.14596864 0.14567499 0.45421103 -10.200128 0 820000 -10.200128 -10.200128 0.10775577 0.18127263 0.083360068 0.058634609 -10.200128 0 820100 -10.200129 -10.200129 0.11071292 0.16286072 0.097452454 0.071825583 -10.200129 0 820200 -10.200129 -10.200129 0.11230314 0.19823413 0.17605062 -0.037375318 -10.200129 0 820300 -10.200129 -10.200129 -0.014249095 0.01033882 -0.042410611 -0.010675495 -10.200129 0 820400 -10.200129 -10.200129 -0.0092592149 -0.025250998 0.0027808289 -0.0053074759 -10.200129 0 820500 -10.200129 -10.200129 -0.017249889 -0.012149016 -0.027222375 -0.012378274 -10.200129 0 820600 -10.200129 -10.200129 0.0052867104 0.0049978233 0.0049326235 0.0059296844 -10.200129 0 820700 -10.200129 -10.200129 -0.0058978431 -0.0062359464 -0.006040796 -0.005416787 -10.200129 0 820800 -10.200129 -10.200129 0.002391635 0.0014213403 0.0017973326 0.0039562321 -10.200129 0 820900 -10.200129 -10.200129 -0.00037616354 -0.00046021957 -9.7105374e-05 -0.00057116568 -10.200129 0 821000 -10.200129 -10.200129 -0.0001135036 -0.00022554961 6.7256275e-05 -0.00018221747 -10.200129 0 821096 -10.200129 -10.200129 0.00016888086 0.00018284677 0.00041882447 -9.5028663e-05 -10.200129 0 Loop time of 25.9506 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1999958229 -10.2001293918 -10.2001293918 Force two-norm initial, final = 0.047688 1.28952e-06 Force max component initial, final = 0.0466019 1.09985e-06 Final line search alpha, max atom move = 1 1.09985e-06 Iterations, force evaluations = 1281 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.419 | 25.419 | 25.419 | 0.0 | 97.95 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.09 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.51 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 0.3735 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 1196.47 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 : 821096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821096 -10.198328 -10.198328 3.7880334 -1.0854812 0.065563231 12.384018 -10.198328 0 821100 -10.198337 -10.198337 -5.7055541 -9.860885 -10.623757 3.3679798 -10.198337 0 821200 -10.198392 -10.198392 -0.13829999 -0.18745386 -0.32992442 0.1024783 -10.198392 0 821300 -10.198393 -10.198393 -0.034140014 -0.098196443 -0.043318073 0.039094475 -10.198393 0 821400 -10.198394 -10.198394 -0.1121122 -0.1262296 -0.04503838 -0.16506862 -10.198394 0 821500 -10.198394 -10.198394 -0.0013623743 -0.034038157 -0.0054904146 0.035441449 -10.198394 0 821600 -10.198394 -10.198394 0.0089332479 0.0095154336 0.017274353 9.9574188e-06 -10.198394 0 821700 -10.198394 -10.198394 -0.022560809 -0.017098105 -0.011837927 -0.038746394 -10.198394 0 821800 -10.198394 -10.198394 -0.00079364427 0.0015451963 -0.0090747701 0.0051486409 -10.198394 0 821900 -10.198394 -10.198394 -0.00041603592 -0.00030993688 -0.00024276136 -0.00069540952 -10.198394 0 822000 -10.198394 -10.198394 5.8887452e-05 0.00014877143 0.0001811582 -0.00015326728 -10.198394 0 822100 -10.198394 -10.198394 4.4328173e-05 3.5439491e-05 3.1990936e-05 6.5554091e-05 -10.198394 0 822153 -10.198394 -10.198394 3.6808249e-09 -1.750444e-07 1.7994747e-07 6.1394043e-09 -10.198394 0 Loop time of 21.3878 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1983279239 -10.1983944122 -10.1983944122 Force two-norm initial, final = 0.0332914 1.5518e-08 Force max component initial, final = 0.0325217 3.23042e-09 Final line search alpha, max atom move = 0.5 1.61521e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.956 | 20.956 | 20.956 | 0.0 | 97.98 Neigh | 0.012167 | 0.012167 | 0.012167 | 0.0 | 0.06 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.51 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.3091 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 1196.36 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 : 822153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822153 -10.197352 -10.197352 2.205118 -0.63653411 0.034587736 7.2173003 -10.197352 0 822200 -10.197375 -10.197375 0.21918124 -0.03681309 0.71308661 -0.018729785 -10.197375 0 822300 -10.197376 -10.197376 0.0058718275 -0.011946968 0.012421549 0.017140901 -10.197376 0 822400 -10.197376 -10.197376 0.008728003 0.0089023381 0.0017552232 0.015526448 -10.197376 0 822500 -10.197376 -10.197376 0.012913173 0.0064408199 -0.0055721558 0.037870856 -10.197376 0 822600 -10.197376 -10.197376 0.0027114293 0.0013030569 0.00095062079 0.0058806101 -10.197376 0 822700 -10.197376 -10.197376 0.0078908111 0.0087386861 0.011006281 0.0039274659 -10.197376 0 822800 -10.197376 -10.197376 -0.0012720081 2.9105427e-05 -0.00055054619 -0.0032945835 -10.197376 0 822860 -10.197376 -10.197376 8.869766e-05 8.5710635e-05 9.3788486e-05 8.659386e-05 -10.197376 0 Loop time of 14.1317 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1973524938 -10.1973760259 -10.1973760259 Force two-norm initial, final = 0.0194129 7.93732e-07 Force max component initial, final = 0.0189566 2.46364e-07 Final line search alpha, max atom move = 0.5 1.23182e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.84 | 13.84 | 13.84 | 0.0 | 97.93 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 0.11 Comm | 0.072184 | 0.072184 | 0.072184 | 0.0 | 0.51 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.01 Other | | 0.2031 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 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 : 822860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822860 -10.197055 -10.197055 0.67510693 -0.19791316 -0.0039313985 2.2271653 -10.197055 0 822900 -10.197057 -10.197057 -0.0080377973 -0.048735447 0.08838308 -0.063761024 -10.197057 0 823000 -10.197058 -10.197058 0.0022546987 0.0095950684 -0.003210286 0.00037931379 -10.197058 0 823100 -10.197058 -10.197058 -0.0042896276 -0.004327675 -0.0045708593 -0.0039703486 -10.197058 0 823200 -10.197058 -10.197058 0.00044280639 0.00024454886 0.0026574683 -0.001573598 -10.197058 0 823300 -10.197058 -10.197058 0.00099496646 0.0012216698 0.0014906221 0.00027260747 -10.197058 0 823390 -10.197058 -10.197058 -3.6520949e-06 -2.1966505e-05 -3.8704666e-06 1.4880687e-05 -10.197058 0 Loop time of 10.6771 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1970545591 -10.1970576023 -10.1970576023 Force two-norm initial, final = 0.00603067 7.12534e-08 Force max component initial, final = 0.00585038 5.77042e-08 Final line search alpha, max atom move = 1 5.77042e-08 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 98.01 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.03 Comm | 0.054098 | 0.054098 | 0.054098 | 0.0 | 0.51 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.1537 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 1196.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823390 -10.19743 -10.19743 -0.78777682 0.24461462 -0.030392961 -2.5775521 -10.19743 0 823400 -10.197433 -10.197433 0.27719894 -0.019106127 0.33001305 0.52068989 -10.197433 0 823500 -10.197434 -10.197434 0.021510593 0.012401797 0.024591555 0.027538426 -10.197434 0 823600 -10.197434 -10.197434 -0.0055575047 0.0075444291 -0.012965355 -0.011251588 -10.197434 0 823700 -10.197434 -10.197434 -0.02533341 -0.042741717 -0.011292889 -0.021965625 -10.197434 0 823800 -10.197434 -10.197434 0.0011682863 0.0016275425 0.0013655607 0.00051175581 -10.197434 0 823900 -10.197434 -10.197434 0.0016108595 -0.00011367476 -0.00020550601 0.0051517592 -10.197434 0 824000 -10.197434 -10.197434 -0.00054917168 -0.00091872802 -0.00068560835 -4.3178663e-05 -10.197434 0 824096 -10.197434 -10.197434 1.4225106e-08 1.246349e-07 -7.6004643e-08 -5.9549453e-09 -10.197434 0 Loop time of 14.2688 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1974298093 -10.1974336653 -10.1974336653 Force two-norm initial, final = 0.00696917 6.72097e-09 Force max component initial, final = 0.006771 1.50466e-09 Final line search alpha, max atom move = 0.5 7.5233e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.985 | 13.985 | 13.985 | 0.0 | 98.01 Neigh | 0.0044661 | 0.0044661 | 0.0044661 | 0.0 | 0.03 Comm | 0.071954 | 0.071954 | 0.071954 | 0.0 | 0.50 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.01 Other | | 0.2061 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824096 -10.198485 -10.198485 -2.2407246 0.66714186 -0.070013522 -7.3193022 -10.198485 0 824100 -10.1985 -10.1985 -4.6712391 -7.0180385 -0.31137577 -6.684303 -10.1985 0 824200 -10.19851 -10.19851 0.007196245 0.0051468972 -0.0067155051 0.023157343 -10.19851 0 824300 -10.19851 -10.19851 -0.041764563 -0.071113452 -0.0040249847 -0.050155253 -10.19851 0 824400 -10.19851 -10.19851 0.00056632959 0.0024706415 -0.00072424588 -4.7406876e-05 -10.19851 0 824500 -10.19851 -10.19851 0.00044653229 0.00039378998 0.00032151695 0.00062428992 -10.19851 0 824600 -10.19851 -10.19851 -1.9150639e-05 -1.6616116e-05 -1.8216141e-05 -2.2619659e-05 -10.19851 0 824700 -10.19851 -10.19851 1.0367937e-06 1.2895117e-06 2.0558616e-06 -2.3499234e-07 -10.19851 0 824733 -10.19851 -10.19851 2.5791473e-08 6.0814872e-10 8.1163909e-09 6.864988e-08 -10.19851 0 Loop time of 12.6391 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1984848935 -10.1985103271 -10.1985103271 Force two-norm initial, final = 0.0196895 2.45281e-10 Force max component initial, final = 0.0192264 1.8033e-10 Final line search alpha, max atom move = 1 1.8033e-10 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.381 | 12.381 | 12.381 | 0.0 | 97.96 Neigh | 0.010389 | 0.010389 | 0.010389 | 0.0 | 0.08 Comm | 0.064566 | 0.064566 | 0.064566 | 0.0 | 0.51 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.01 Other | | 0.1819 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824733 -10.200237 -10.200237 -3.6644055 1.0581001 -0.096454572 -11.954862 -10.200237 0 824800 -10.200303 -10.200303 0.44747654 0.80175577 0.19972249 0.34095136 -10.200303 0 824900 -10.200305 -10.200305 -0.0097268003 0.063889148 -0.09137577 -0.0016937786 -10.200305 0 825000 -10.200305 -10.200305 -0.0061246898 0.035581169 -0.05172972 -0.0022255181 -10.200305 0 825100 -10.200305 -10.200305 -0.011445022 -0.011278156 -0.011859275 -0.011197635 -10.200305 0 825200 -10.200305 -10.200305 -8.7188042e-05 0.00087039298 0.00039985063 -0.0015318077 -10.200305 0 825300 -10.200305 -10.200305 1.25332e-05 -1.6455714e-06 -4.6740897e-05 8.598607e-05 -10.200305 0 825400 -10.200305 -10.200305 -5.6086115e-07 8.2703901e-06 1.5817102e-06 -1.1534684e-05 -10.200305 0 825449 -10.200305 -10.200305 2.3832563e-08 -1.695552e-08 3.8497734e-08 4.9955477e-08 -10.200305 0 Loop time of 14.6341 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2002372271 -10.200304961 -10.200304961 Force two-norm initial, final = 0.032139 4.33479e-09 Force max component initial, final = 0.0313997 1.05625e-09 Final line search alpha, max atom move = 0.5 5.28125e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.326 | 14.326 | 14.326 | 0.0 | 97.89 Neigh | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.15 Comm | 0.07451 | 0.07451 | 0.07451 | 0.0 | 0.51 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.2106 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138874 ave 138874 max 138874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138874 Ave neighs/atom = 1197.19 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 : 825449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825449 -10.202715 -10.202715 -5.1084779 1.3273559 -0.13547535 -16.517314 -10.202715 0 825500 -10.202843 -10.202843 0.024075917 0.048673527 -0.0056536561 0.02920788 -10.202843 0 825600 -10.202846 -10.202846 -0.014083958 -0.0011743607 -0.031891813 -0.0091856998 -10.202846 0 825700 -10.202846 -10.202846 -0.0019806638 -0.0038245774 -0.0004312144 -0.0016861997 -10.202846 0 825739 -10.202846 -10.202846 -0.00024645107 -2.8756982e-05 -0.00057425244 -0.00013634379 -10.202846 0 Loop time of 5.78443 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2027149857 -10.2028462802 -10.2028462802 Force two-norm initial, final = 0.0443705 1.64419e-06 Force max component initial, final = 0.0433754 1.50768e-06 Final line search alpha, max atom move = 1 1.50768e-06 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6574 | 5.6574 | 5.6574 | 0.0 | 97.80 Neigh | 0.013521 | 0.013521 | 0.013521 | 0.0 | 0.23 Comm | 0.030083 | 0.030083 | 0.030083 | 0.0 | 0.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Other | | 0.08289 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138839 ave 138839 max 138839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138839 Ave neighs/atom = 1196.89 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825739 -10.205955 -10.205955 -6.5512527 1.5403708 -0.15122432 -21.042905 -10.205955 0 825800 -10.206167 -10.206167 0.52338236 0.34783894 0.62271974 0.59958839 -10.206167 0 825900 -10.206172 -10.206172 0.15752736 0.23586896 -0.19053532 0.42724844 -10.206172 0 826000 -10.206172 -10.206172 0.048708165 -0.024360566 -0.0095211286 0.18000619 -10.206172 0 826100 -10.206172 -10.206172 -0.026063214 -0.019820462 -0.018115723 -0.040253458 -10.206172 0 826200 -10.206172 -10.206172 -0.01155648 -0.067872988 -0.038501347 0.071704894 -10.206172 0 826300 -10.206172 -10.206172 0.005861006 0.0012534094 -0.0038161274 0.020145736 -10.206172 0 826400 -10.206172 -10.206172 0.0020952869 0.00091167978 0.00082835327 0.0045458276 -10.206172 0 826500 -10.206172 -10.206172 0.00049059407 0.0004903608 0.00046796252 0.00051345888 -10.206172 0 826572 -10.206172 -10.206172 -0.00021143323 -0.00047229531 -0.00036891927 0.0002069149 -10.206172 0 Loop time of 16.6522 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2059554461 -10.2061722838 -10.2061722838 Force two-norm initial, final = 0.0564917 1.67432e-06 Force max component initial, final = 0.055246 1.23953e-06 Final line search alpha, max atom move = 1 1.23953e-06 Iterations, force evaluations = 833 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.303 | 16.303 | 16.303 | 0.0 | 97.90 Neigh | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.14 Comm | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.51 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.2402 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138891 ave 138891 max 138891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138891 Ave neighs/atom = 1197.34 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 : 826572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826572 -10.210002 -10.210002 -8.030636 1.5817596 -0.1604032 -25.513264 -10.210002 0 826600 -10.210291 -10.210291 -0.14291157 0.79940363 -2.2784114 1.0502731 -10.210291 0 826700 -10.210319 -10.210319 -0.03449117 0.28188375 -0.73013059 0.34477333 -10.210319 0 826800 -10.210324 -10.210324 -0.10457854 0.13743049 -0.38338409 -0.067782028 -10.210324 0 826900 -10.210326 -10.210326 0.24368771 0.27379387 0.44704352 0.010225753 -10.210326 0 827000 -10.210327 -10.210327 0.035197102 -0.051011393 0.088995391 0.067607309 -10.210327 0 827100 -10.210327 -10.210327 0.040962091 0.0085455403 0.085947853 0.02839288 -10.210327 0 827200 -10.210327 -10.210327 -0.015373964 -0.015194207 -0.026838724 -0.0040889622 -10.210327 0 827300 -10.210327 -10.210327 0.00019535327 0.0037824027 -0.0016955077 -0.0015008353 -10.210327 0 827400 -10.210327 -10.210327 0.00051503424 0.0010164671 -0.00010019886 0.00062883447 -10.210327 0 827500 -10.210327 -10.210327 0.00046319792 8.5030825e-05 0.00030033109 0.0010042318 -10.210327 0 827600 -10.210327 -10.210327 4.8334014e-05 5.748476e-05 0.00033909766 -0.00025158038 -10.210327 0 827649 -10.210327 -10.210327 -7.6502849e-05 -9.3919104e-05 -0.00011376213 -2.1827313e-05 -10.210327 0 Loop time of 21.7657 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2100023113 -10.2103271686 -10.2103271686 Force two-norm initial, final = 0.0684368 6.22916e-07 Force max component initial, final = 0.066961 2.98471e-07 Final line search alpha, max atom move = 0.5 1.49236e-07 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.313 | 21.313 | 21.313 | 0.0 | 97.92 Neigh | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.11 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.51 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.01 Other | | 0.314 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138971 ave 138971 max 138971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138971 Ave neighs/atom = 1198.03 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827649 -10.2149 -10.2149 -9.4799522 1.5160609 -0.11269542 -29.843222 -10.2149 0 827700 -10.215341 -10.215341 0.32918118 0.19082839 0.46546251 0.33125264 -10.215341 0 827800 -10.215353 -10.215353 -0.1059157 -0.28117364 -0.028087731 -0.0084857354 -10.215353 0 827900 -10.215354 -10.215354 -0.1066371 -0.090205396 -0.16561173 -0.06409416 -10.215354 0 828000 -10.215354 -10.215354 -0.00062218656 0.0088948716 0.023962938 -0.034724369 -10.215354 0 828100 -10.215354 -10.215354 0.0045859771 -0.0033558634 -0.01162145 0.028735245 -10.215354 0 828200 -10.215354 -10.215354 0.0022433191 4.3984296e-05 0.0025482581 0.004137715 -10.215354 0 828300 -10.215354 -10.215354 2.9296018e-05 -0.00018747718 9.2599597e-05 0.00018276564 -10.215354 0 828355 -10.215354 -10.215354 -9.2005759e-09 2.0020109e-07 -1.0927091e-07 -1.1853191e-07 -10.215354 0 Loop time of 14.2912 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2148997928 -10.2153542737 -10.2153542737 Force two-norm initial, final = 0.0799996 2.78426e-08 Force max component initial, final = 0.0782946 7.94612e-09 Final line search alpha, max atom move = 0.5 3.97306e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.962 | 13.962 | 13.962 | 0.0 | 97.70 Neigh | 0.047316 | 0.047316 | 0.047316 | 0.0 | 0.33 Comm | 0.074636 | 0.074636 | 0.074636 | 0.0 | 0.52 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.2056 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 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 : 828355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828355 -10.220683 -10.220683 -10.924042 1.2212551 -0.020381324 -33.973 -10.220683 0 828400 -10.221267 -10.221267 0.32029111 0.38877219 0.10873987 0.46336126 -10.221267 0 828500 -10.221285 -10.221285 -0.046111308 -0.13991552 -0.015011758 0.016593356 -10.221285 0 828600 -10.221285 -10.221285 0.0058907104 0.037654969 0.00016129282 -0.020144131 -10.221285 0 828700 -10.221285 -10.221285 -0.046970952 -0.0511615 -0.054087764 -0.035663592 -10.221285 0 828800 -10.221285 -10.221285 0.0034689964 0.038271001 -0.019663605 -0.0082004068 -10.221285 0 828900 -10.221285 -10.221285 0.00058342114 0.0012245448 -0.0013085342 0.0018342528 -10.221285 0 829000 -10.221285 -10.221285 0.0018167427 0.0016770055 0.00047595957 0.003297263 -10.221285 0 829100 -10.221285 -10.221285 -0.00095206641 -0.00043507133 -0.00072417721 -0.0016969507 -10.221285 0 829200 -10.221285 -10.221285 -9.2654591e-05 -0.00021513314 -0.000715967 0.00065313637 -10.221285 0 829300 -10.221285 -10.221285 8.911996e-05 0.00011942416 8.2386906e-05 6.5548816e-05 -10.221285 0 829344 -10.221285 -10.221285 -3.0107152e-05 -5.846325e-05 -6.5232694e-05 3.3374487e-05 -10.221285 0 Loop time of 19.7954 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 = -10.2206829517 -10.2212852918 -10.2212852918 Force two-norm initial, final = 0.0910106 2.54488e-07 Force max component initial, final = 0.0890884 1.70983e-07 Final line search alpha, max atom move = 1 1.70983e-07 Iterations, force evaluations = 989 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 97.71 Neigh | 0.0622 | 0.0622 | 0.0622 | 0.0 | 0.31 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.52 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.285 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 1197.22 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 : 829344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829344 -10.227356 -10.227356 -12.284333 0.66805181 0.14375866 -37.664808 -10.227356 0 829400 -10.228089 -10.228089 0.44851575 1.4394692 0.8230811 -0.91700304 -10.228089 0 829500 -10.228115 -10.228115 0.010875835 0.028008859 -0.0017393282 0.0063579739 -10.228115 0 829600 -10.228116 -10.228116 0.043780731 0.044265106 -0.081946976 0.16902406 -10.228116 0 829700 -10.228116 -10.228116 0.0084073976 0.03062127 0.05856973 -0.063968807 -10.228116 0 829800 -10.228116 -10.228116 0.0022752149 0.002076957 0.0024639102 0.0022847773 -10.228116 0 829870 -10.228116 -10.228116 -3.6345604e-06 -2.6271091e-06 -7.0761531e-06 -1.2004188e-06 -10.228116 0 Loop time of 10.5759 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2273561494 -10.2281155919 -10.2281155919 Force two-norm initial, final = 0.100857 5.58694e-07 Force max component initial, final = 0.0987182 1.32336e-07 Final line search alpha, max atom move = 0.5 6.6168e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.318 | 10.318 | 10.318 | 0.0 | 97.57 Neigh | 0.049471 | 0.049471 | 0.049471 | 0.0 | 0.47 Comm | 0.05566 | 0.05566 | 0.05566 | 0.0 | 0.53 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.1514 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 1197.76 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 : 829870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829870 -10.234861 -10.234861 -13.46964 -0.23571904 0.46658209 -40.639783 -10.234861 0 829900 -10.235683 -10.235683 0.82112922 2.4255962 2.189636 -2.1518446 -10.235683 0 830000 -10.235763 -10.235763 0.081957831 0.28763527 0.18420326 -0.22596503 -10.235763 0 830100 -10.235766 -10.235766 -0.14343319 0.23807002 -0.54477604 -0.12359356 -10.235766 0 830200 -10.235767 -10.235767 -0.14365759 -0.14392607 -0.11325161 -0.1737951 -10.235767 0 830300 -10.235767 -10.235767 -0.0024775345 -0.0032663081 -5.6672769e-07 -0.0041657287 -10.235767 0 830400 -10.235767 -10.235767 -0.0009479851 -0.0012096641 -0.0007025664 -0.00093172484 -10.235767 0 830500 -10.235767 -10.235767 -1.7221705e-05 -2.3102665e-05 -1.9068892e-05 -9.4935578e-06 -10.235767 0 830576 -10.235767 -10.235767 9.7379542e-10 -5.1606059e-09 4.1293135e-09 3.9526787e-09 -10.235767 0 Loop time of 14.2143 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2348614026 -10.2357673176 -10.2357673176 Force two-norm initial, final = 0.108821 2.29128e-09 Force max component initial, final = 0.106455 4.64259e-10 Final line search alpha, max atom move = 0.5 2.3213e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 97.46 Neigh | 0.081171 | 0.081171 | 0.081171 | 0.0 | 0.57 Comm | 0.075818 | 0.075818 | 0.075818 | 0.0 | 0.53 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.203 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 1198.06 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 : 830576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830576 -10.243021 -10.243021 -14.302572 -1.5505892 1.010672 -42.367799 -10.243021 0 830600 -10.24392 -10.24392 2.068246 2.5022748 1.4905759 2.2118874 -10.24392 0 830700 -10.244027 -10.244027 -0.058194957 -0.22230908 -0.01599163 0.063715845 -10.244027 0 830800 -10.244028 -10.244028 -0.0029400302 0.033014205 0.0050189881 -0.046853283 -10.244028 0 830900 -10.244028 -10.244028 -0.0068376779 -0.00045953991 -0.0071222545 -0.012931239 -10.244028 0 830934 -10.244028 -10.244028 3.0844764e-06 -8.1709655e-05 -0.00012724379 0.00021820688 -10.244028 0 Loop time of 7.43003 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2430213209 -10.2440283637 -10.2440283637 Force two-norm initial, final = 0.11355 1.14917e-06 Force max component initial, final = 0.110913 5.71277e-07 Final line search alpha, max atom move = 0.5 2.85638e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2021 | 7.2021 | 7.2021 | 0.0 | 96.93 Neigh | 0.079407 | 0.079407 | 0.079407 | 0.0 | 1.07 Comm | 0.041672 | 0.041672 | 0.041672 | 0.0 | 0.56 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.01 Other | | 0.1062 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139096 ave 139096 max 139096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139096 Ave neighs/atom = 1199.1 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 : 830934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830934 -10.251461 -10.251461 -14.475568 -3.2896691 1.8929352 -42.02997 -10.251461 0 831000 -10.252459 -10.252459 0.20190776 0.27063371 0.25610915 0.078980417 -10.252459 0 831100 -10.252471 -10.252471 0.27941121 -0.097200141 0.7903803 0.14505348 -10.252471 0 831200 -10.252472 -10.252472 0.0013081451 0.015340607 0.058051984 -0.069468155 -10.252472 0 831300 -10.252472 -10.252472 -0.0033635299 0.036902793 -0.0064060457 -0.040587337 -10.252472 0 831400 -10.252472 -10.252472 0.0024215829 0.016235585 0.034019935 -0.042990771 -10.252472 0 831500 -10.252472 -10.252472 0.00090382386 0.0015652704 -0.002722224 0.0038684252 -10.252472 0 831600 -10.252472 -10.252472 -1.7859688e-05 -0.00049277754 0.00031398836 0.00012521012 -10.252472 0 831640 -10.252472 -10.252472 -3.1970567e-07 -4.1271499e-07 -3.1310876e-07 -2.3329325e-07 -10.252472 0 Loop time of 14.2389 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2514611456 -10.2524719192 -10.2524719192 Force two-norm initial, final = 0.112995 5.23316e-08 Force max component initial, final = 0.10996 1.11197e-08 Final line search alpha, max atom move = 0.5 5.55983e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 97.49 Neigh | 0.077655 | 0.077655 | 0.077655 | 0.0 | 0.55 Comm | 0.075727 | 0.075727 | 0.075727 | 0.0 | 0.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.2031 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 831640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831640 -10.259528 -10.259528 -13.569602 -5.3342827 3.2211089 -38.595632 -10.259528 0 831700 -10.260353 -10.260353 -1.2250321 -1.2006774 -1.8657976 -0.60862126 -10.260353 0 831800 -10.260393 -10.260393 -0.023595524 -0.032224908 -0.022311339 -0.016250325 -10.260393 0 831900 -10.260393 -10.260393 -0.011009573 -0.021317797 0.0008381064 -0.01254903 -10.260393 0 832000 -10.260393 -10.260393 0.0039415158 0.0037475531 0.0038284582 0.0042485362 -10.260393 0 832100 -10.260393 -10.260393 -0.0096384551 -0.0092369964 -0.013250994 -0.0064273743 -10.260393 0 832200 -10.260393 -10.260393 4.8643182e-05 -5.724718e-05 -9.1564452e-06 0.00021233317 -10.260393 0 832300 -10.260393 -10.260393 0.00010288548 4.4790996e-05 0.00024932253 1.4542898e-05 -10.260393 0 832346 -10.260393 -10.260393 2.3052942e-09 -4.2960991e-08 6.7542149e-08 -1.7665275e-08 -10.260393 0 Loop time of 14.2894 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.259528234 -10.2603933048 -10.2603933048 Force two-norm initial, final = 0.104664 5.72612e-09 Force max component initial, final = 0.100914 1.32881e-09 Final line search alpha, max atom move = 0.5 6.64407e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.943 | 13.943 | 13.943 | 0.0 | 97.58 Neigh | 0.066226 | 0.066226 | 0.066226 | 0.0 | 0.46 Comm | 0.075137 | 0.075137 | 0.075137 | 0.0 | 0.53 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.01 Other | | 0.2037 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139431 ave 139431 max 139431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139431 Ave neighs/atom = 1201.99 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 : 832346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832346 -10.266285 -10.266285 -11.200084 -7.4349313 5.0754659 -31.240787 -10.266285 0 832400 -10.266833 -10.266833 0.84856144 1.1790967 2.2803993 -0.9138117 -10.266833 0 832500 -10.266857 -10.266857 0.1075676 0.089520171 0.069030041 0.16415259 -10.266857 0 832600 -10.266857 -10.266857 -0.014388456 -0.039285485 0.04124217 -0.045122053 -10.266857 0 832700 -10.266857 -10.266857 -0.005747605 -0.00565481 -0.0061085725 -0.0054794326 -10.266857 0 832800 -10.266857 -10.266857 -0.0012265695 -0.0086105747 -0.0033851727 0.0083160389 -10.266857 0 832900 -10.266857 -10.266857 5.3922205e-05 0.00013209744 0.00048713552 -0.00045746634 -10.266857 0 833000 -10.266857 -10.266857 1.0384156e-05 5.0969345e-06 3.1226003e-06 2.2932933e-05 -10.266857 0 833053 -10.266857 -10.266857 2.0205391e-08 -1.1970263e-08 6.1173355e-08 1.141308e-08 -10.266857 0 Loop time of 14.3613 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2662854482 -10.2668571068 -10.2668571068 Force two-norm initial, final = 0.086963 3.45278e-09 Force max component initial, final = 0.0816399 8.30623e-10 Final line search alpha, max atom move = 0.5 4.15312e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 97.59 Neigh | 0.064228 | 0.064228 | 0.064228 | 0.0 | 0.45 Comm | 0.075028 | 0.075028 | 0.075028 | 0.0 | 0.52 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.2049 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139468 ave 139468 max 139468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139468 Ave neighs/atom = 1202.31 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 : 833053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833053 -10.270736 -10.270736 -7.3126315 -9.1953742 7.2481758 -19.990696 -10.270736 0 833100 -10.270964 -10.270964 0.54995987 0.62125151 0.45009838 0.57852972 -10.270964 0 833200 -10.27097 -10.27097 -0.11289469 0.0093007354 -0.23361184 -0.11437296 -10.27097 0 833300 -10.270972 -10.270972 -0.17098123 -0.3990018 -0.17841628 0.064474394 -10.270972 0 833400 -10.270973 -10.270973 -0.05973342 0.097925765 -0.12489974 -0.15222628 -10.270973 0 833500 -10.270975 -10.270975 0.066540705 0.17715174 -0.026617776 0.049088147 -10.270975 0 833600 -10.270975 -10.270975 0.018860071 -0.010597974 0.063088707 0.0040894803 -10.270975 0 833700 -10.270975 -10.270975 0.0063632188 0.011924133 0.0051080131 0.0020575101 -10.270975 0 833800 -10.270975 -10.270975 -0.00073163154 -0.0024124599 0.00015517351 6.2391728e-05 -10.270975 0 833894 -10.270975 -10.270975 -0.0010213161 0.00029305691 -0.0012260964 -0.002130909 -10.270975 0 Loop time of 16.9928 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2707355545 -10.2709753104 -10.2709753104 Force two-norm initial, final = 0.0617326 6.94239e-06 Force max component initial, final = 0.0522189 5.56672e-06 Final line search alpha, max atom move = 1 5.56672e-06 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.631 | 16.631 | 16.631 | 0.0 | 97.87 Neigh | 0.03094 | 0.03094 | 0.03094 | 0.0 | 0.18 Comm | 0.086861 | 0.086861 | 0.086861 | 0.0 | 0.51 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.2425 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139524 ave 139524 max 139524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139524 Ave neighs/atom = 1202.79 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 : 833894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833894 -10.272302 -10.272302 -2.5341723 -10.180128 9.2598644 -6.6822535 -10.272302 0 833900 -10.27233 -10.27233 -2.7033886 -2.6380581 -1.4901953 -3.9819123 -10.27233 0 834000 -10.27234 -10.27234 -0.18649884 0.28926251 -0.50319317 -0.34556585 -10.27234 0 834100 -10.272341 -10.272341 0.042450608 0.16568054 -0.22137954 0.18305082 -10.272341 0 834200 -10.272341 -10.272341 -0.0066278097 -0.044607602 0.084793423 -0.06006925 -10.272341 0 834300 -10.272341 -10.272341 0.17815531 0.2149807 0.18555829 0.13392694 -10.272341 0 834400 -10.272341 -10.272341 -0.00050095172 -0.0015848426 0.0017464742 -0.0016644868 -10.272341 0 834500 -10.272341 -10.272341 -0.0020511022 -0.00097777728 -0.0030939446 -0.0020815847 -10.272341 0 834600 -10.272341 -10.272341 0.00090112739 0.00099955965 0.00093158353 0.00077223898 -10.272341 0 834700 -10.272341 -10.272341 4.5479664e-05 2.278839e-05 2.9842987e-05 8.3807614e-05 -10.272341 0 834800 -10.272341 -10.272341 -1.5615106e-06 -9.1973122e-06 -5.5008202e-06 1.00136e-05 -10.272341 0 834900 -10.272341 -10.272341 -3.2333705e-06 -6.8304486e-06 -4.5186176e-06 1.6489545e-06 -10.272341 0 834953 -10.272341 -10.272341 -1.6183791e-08 -1.3072787e-08 -1.9281575e-08 -1.619701e-08 -10.272341 0 Loop time of 21.2835 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2723022724 -10.2723411666 -10.2723411666 Force two-norm initial, final = 0.0402205 5.54461e-10 Force max component initial, final = 0.0265854 1.04463e-10 Final line search alpha, max atom move = 0.5 5.22313e-11 Iterations, force evaluations = 1059 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.855 | 20.855 | 20.855 | 0.0 | 97.98 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 0.07 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.50 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.01 Other | | 0.3038 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139604 ave 139604 max 139604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139604 Ave neighs/atom = 1203.48 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834953 -10.271228 -10.271228 2.0525824 -10.10778 10.565109 5.7004187 -10.271228 0 835000 -10.271256 -10.271256 0.48231133 0.77555314 0.2736794 0.39770144 -10.271256 0 835100 -10.271257 -10.271257 -0.15147614 -0.098744934 -0.14166871 -0.21401479 -10.271257 0 835200 -10.271257 -10.271257 0.026030997 0.043906611 -0.011843951 0.046030331 -10.271257 0 835300 -10.271257 -10.271257 -0.064224992 0.011778155 -0.046194307 -0.15825882 -10.271257 0 835400 -10.271257 -10.271257 -0.010681208 -0.016746018 -0.0080736676 -0.007223939 -10.271257 0 835500 -10.271257 -10.271257 0.00054127419 0.0008210161 0.00098324327 -0.00018043681 -10.271257 0 835600 -10.271257 -10.271257 -1.8881989e-05 5.7256341e-05 -0.00024992176 0.00013601946 -10.271257 0 835619 -10.271257 -10.271257 -0.00019352951 -0.00022839047 -0.00011084124 -0.0002413568 -10.271257 0 Loop time of 13.3315 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 = -10.2712284397 -10.2712573626 -10.2712573626 Force two-norm initial, final = 0.0411694 9.40427e-07 Force max component initial, final = 0.0275884 6.30231e-07 Final line search alpha, max atom move = 1 6.30231e-07 Iterations, force evaluations = 666 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 97.99 Neigh | 0.0081942 | 0.0081942 | 0.0081942 | 0.0 | 0.06 Comm | 0.067286 | 0.067286 | 0.067286 | 0.0 | 0.50 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.01 Other | | 0.1915 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139818 ave 139818 max 139818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139818 Ave neighs/atom = 1205.33 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 : 835619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835619 -10.268407 -10.268407 5.3684125 -9.2081557 10.799963 14.513431 -10.268407 0 835700 -10.26852 -10.26852 -0.10763764 -0.13970256 -0.0070413338 -0.17616902 -10.26852 0 835800 -10.268521 -10.268521 -0.048075179 -0.01451544 -0.0068026769 -0.12290742 -10.268521 0 835900 -10.268521 -10.268521 0.012045598 0.012046267 0.013378934 0.010711592 -10.268521 0 836000 -10.268521 -10.268521 -0.008132469 -0.0098229744 -0.01521659 0.00064215765 -10.268521 0 836100 -10.268521 -10.268521 -2.7604591e-05 -3.4149923e-05 3.8450198e-06 -5.2508869e-05 -10.268521 0 836200 -10.268521 -10.268521 1.9350278e-07 9.7888943e-07 1.4854363e-06 -1.8838174e-06 -10.268521 0 836221 -10.268521 -10.268521 -8.3408881e-09 -6.6382919e-08 -2.2104373e-08 6.3464628e-08 -10.268521 0 Loop time of 12.0201 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2684068004 -10.2685211463 -10.2685211463 Force two-norm initial, final = 0.0537436 7.78884e-10 Force max component initial, final = 0.0379009 1.73427e-10 Final line search alpha, max atom move = 1 1.73427e-10 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 97.89 Neigh | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.17 Comm | 0.060918 | 0.060918 | 0.060918 | 0.0 | 0.51 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.01 Other | | 0.1704 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139722 ave 139722 max 139722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139722 Ave neighs/atom = 1204.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836221 -10.264832 -10.264832 7.0043077 -7.8943036 10.061752 18.845474 -10.264832 0 836300 -10.265011 -10.265011 0.069596898 0.14478991 0.019766646 0.044234136 -10.265011 0 836400 -10.265012 -10.265012 0.0089138283 0.045769082 0.0036509498 -0.022678546 -10.265012 0 836500 -10.265012 -10.265012 0.02017487 -0.036906806 0.040725018 0.056706397 -10.265012 0 836600 -10.265012 -10.265012 -0.025767707 0.012895592 -0.062893873 -0.027304841 -10.265012 0 836700 -10.265012 -10.265012 -0.001146323 -0.0029938933 -0.0027799255 0.0023348499 -10.265012 0 836800 -10.265012 -10.265012 -0.00013633586 -0.00010878455 0.00010602905 -0.00040625209 -10.265012 0 836900 -10.265012 -10.265012 -1.8384699e-06 1.5039989e-06 -4.5523556e-06 -2.4670529e-06 -10.265012 0 836902 -10.265012 -10.265012 -2.6064412e-06 -5.8517676e-06 -1.7814071e-06 -1.8614884e-07 -10.265012 0 Loop time of 13.8322 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 = -10.2648318777 -10.26501227 -10.26501227 Force two-norm initial, final = 0.0605585 1.6232e-08 Force max component initial, final = 0.0492221 1.52905e-08 Final line search alpha, max atom move = 1 1.52905e-08 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.541 | 13.541 | 13.541 | 0.0 | 97.89 Neigh | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.16 Comm | 0.070565 | 0.070565 | 0.070565 | 0.0 | 0.51 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.1977 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139722 ave 139722 max 139722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139722 Ave neighs/atom = 1204.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836902 -10.261242 -10.261242 7.2277043 -6.4266038 8.6827695 19.426947 -10.261242 0 837000 -10.261422 -10.261422 0.16281455 0.28792061 0.65977664 -0.45925361 -10.261422 0 837100 -10.261426 -10.261426 0.21297193 0.23109588 0.30494437 0.10287553 -10.261426 0 837200 -10.261427 -10.261427 0.049630137 0.18211953 0.036712951 -0.069942068 -10.261427 0 837300 -10.261429 -10.261429 0.041842259 0.033223715 -0.0045417297 0.096844791 -10.261429 0 837400 -10.261429 -10.261429 -0.038455372 -0.054072894 -0.053595072 -0.0076981517 -10.261429 0 837500 -10.261429 -10.261429 0.0096306388 0.013699759 0.0072965652 0.0078955926 -10.261429 0 837600 -10.261429 -10.261429 -0.00061370847 0.0035142662 -0.0014925155 -0.0038628761 -10.261429 0 837700 -10.261429 -10.261429 -6.4404948e-06 -1.6227321e-05 -2.3268485e-05 2.0174321e-05 -10.261429 0 837800 -10.261429 -10.261429 4.9007155e-06 9.2673755e-06 1.8369648e-05 -1.2934877e-05 -10.261429 0 837900 -10.261429 -10.261429 -4.6097604e-10 -2.1467983e-08 4.3344099e-09 1.5750645e-08 -10.261429 0 838000 -10.261429 -10.261429 -2.6819743e-10 -3.9060743e-10 -1.4235198e-10 -2.7163287e-10 -10.261429 0 838018 -10.261429 -10.261429 1.0607605e-12 1.1307651e-10 -2.8117918e-11 -8.1776311e-11 -10.261429 0 Loop time of 22.3852 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2612417215 -10.2614287914 -10.2614287914 Force two-norm initial, final = 0.0592196 5.10352e-13 Force max component initial, final = 0.0507521 2.95519e-13 Final line search alpha, max atom move = 1 2.95519e-13 Iterations, force evaluations = 1116 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 97.96 Neigh | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.09 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 0.51 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.01 Other | | 0.3211 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139669 ave 139669 max 139669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139669 Ave neighs/atom = 1204.04 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838018 -10.258083 -10.258083 6.4750539 -4.9553553 6.9834453 17.397072 -10.258083 0 838100 -10.25823 -10.25823 -0.29085583 -0.44624648 -0.3508978 -0.075423205 -10.25823 0 838200 -10.258232 -10.258232 -0.0097863628 0.15742993 0.014645645 -0.20143466 -10.258232 0 838300 -10.258232 -10.258232 0.054552135 0.032310237 0.044674433 0.086671733 -10.258232 0 838400 -10.258232 -10.258232 -0.0015079819 -0.0060991073 0.0047639394 -0.0031887779 -10.258232 0 838500 -10.258232 -10.258232 0.0012526977 0.0038294207 -0.0029306475 0.00285932 -10.258232 0 838600 -10.258232 -10.258232 -0.00076749848 -0.0057908946 -0.00026140645 0.0037498056 -10.258232 0 838700 -10.258232 -10.258232 -9.3253962e-06 -0.00012181036 0.00030319116 -0.00020935699 -10.258232 0 838724 -10.258232 -10.258232 2.2183938e-07 -1.1348542e-06 -5.300289e-06 7.1006614e-06 -10.258232 0 Loop time of 14.1822 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2580828357 -10.258232005 -10.258232005 Force two-norm initial, final = 0.051713 4.16235e-07 Force max component initial, final = 0.0454598 1.06782e-07 Final line search alpha, max atom move = 0.5 5.33911e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 97.93 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 0.14 Comm | 0.071782 | 0.071782 | 0.071782 | 0.0 | 0.51 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.2014 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 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 : 838724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838724 -10.255598 -10.255598 5.1434559 -3.5992758 5.18582 13.843823 -10.255598 0 838800 -10.255692 -10.255692 0.041704577 0.052669676 0.095638097 -0.023194043 -10.255692 0 838900 -10.255692 -10.255692 0.050388123 0.099569233 0.024422402 0.027172734 -10.255692 0 839000 -10.255693 -10.255693 0.098290424 0.060743307 0.18098554 0.053142422 -10.255693 0 839100 -10.255693 -10.255693 0.0103274 0.0002459403 0.008487154 0.022249107 -10.255693 0 839200 -10.255693 -10.255693 -0.021433374 0.0051854793 -0.023556526 -0.045929074 -10.255693 0 839300 -10.255693 -10.255693 0.00088485955 0.0079207136 -0.00085860371 -0.0044075312 -10.255693 0 839400 -10.255693 -10.255693 0.0083381694 0.015486983 0.0037458607 0.0057816643 -10.255693 0 839500 -10.255693 -10.255693 0.001437981 -4.3488901e-05 0.0049199434 -0.00056251146 -10.255693 0 839600 -10.255693 -10.255693 -3.4682907e-05 -0.00069814738 -5.669587e-05 0.00065079453 -10.255693 0 839700 -10.255693 -10.255693 -2.5761161e-06 9.8572581e-05 8.8587046e-05 -0.00019488797 -10.255693 0 839779 -10.255693 -10.255693 -2.8121233e-07 -6.2594444e-07 -6.5391577e-07 4.3622321e-07 -10.255693 0 Loop time of 21.1732 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2555982236 -10.2556928859 -10.2556928859 Force two-norm initial, final = 0.0406007 1.10756e-08 Force max component initial, final = 0.0361827 2.11312e-09 Final line search alpha, max atom move = 0.5 1.05656e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.748 | 20.748 | 20.748 | 0.0 | 97.99 Neigh | 0.012283 | 0.012283 | 0.012283 | 0.0 | 0.06 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.51 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.3037 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139556 ave 139556 max 139556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139556 Ave neighs/atom = 1203.07 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839779 -10.253913 -10.253913 3.5182678 -2.2969112 3.3936596 9.4580551 -10.253913 0 839800 -10.253953 -10.253953 0.28765508 0.49462523 0.10272609 0.26561393 -10.253953 0 839900 -10.253958 -10.253958 -0.1146729 -0.15382328 0.069653932 -0.25984936 -10.253958 0 840000 -10.253958 -10.253958 -0.031030244 -0.084526348 -0.042984063 0.034419678 -10.253958 0 840100 -10.253958 -10.253958 0.00037133348 1.3325745e-05 0.00052880595 0.00057186874 -10.253958 0 840125 -10.253958 -10.253958 6.6127263e-05 8.5452027e-05 0.00028565846 -0.0001727287 -10.253958 0 Loop time of 7.01993 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539129367 -10.2539577376 -10.2539577376 Force two-norm initial, final = 0.027518 9.15825e-07 Force max component initial, final = 0.0247242 7.46813e-07 Final line search alpha, max atom move = 1 7.46813e-07 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8605 | 6.8605 | 6.8605 | 0.0 | 97.73 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.30 Comm | 0.036692 | 0.036692 | 0.036692 | 0.0 | 0.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Other | | 0.1011 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139603 ave 139603 max 139603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139603 Ave neighs/atom = 1203.47 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 : 840125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840125 -10.253087 -10.253087 1.7231289 -1.0972392 1.6391917 4.627434 -10.253087 0 840200 -10.253099 -10.253099 0.046687231 -0.089290506 0.020991665 0.20836053 -10.253099 0 840300 -10.253099 -10.253099 -0.0058147911 0.00041402217 -0.011820851 -0.0060375449 -10.253099 0 840400 -10.253099 -10.253099 -0.0035822056 -0.0015522815 -0.0023093765 -0.0068849589 -10.253099 0 840500 -10.253099 -10.253099 -0.001175338 -0.00094980337 -0.0022875392 -0.00028867151 -10.253099 0 840502 -10.253099 -10.253099 -9.4397592e-05 -8.6993685e-05 -4.4063525e-05 -0.00015213557 -10.253099 0 Loop time of 7.61721 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2530872918 -10.2530989597 -10.2530989597 Force two-norm initial, final = 0.0134528 7.85096e-07 Force max component initial, final = 0.012098 3.97741e-07 Final line search alpha, max atom move = 1 3.97741e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4601 | 7.4601 | 7.4601 | 0.0 | 97.94 Neigh | 0.0086522 | 0.0086522 | 0.0086522 | 0.0 | 0.11 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 0.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.109 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139525 ave 139525 max 139525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139525 Ave neighs/atom = 1202.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840502 -10.253143 -10.253143 -0.073837019 0.060339183 -0.062948192 -0.21890205 -10.253143 0 840600 -10.253144 -10.253144 0.018896185 -0.029617486 0.052080567 0.034225475 -10.253144 0 840700 -10.253144 -10.253144 0.023182244 0.045827827 -0.0071855818 0.030904488 -10.253144 0 840800 -10.253144 -10.253144 0.0019923868 -0.0013481163 0.0012322484 0.0060930284 -10.253144 0 840900 -10.253144 -10.253144 -0.0046165769 -0.0067849389 0.0030599896 -0.010124781 -10.253144 0 841000 -10.253144 -10.253144 -0.00042179611 0.00071344367 -0.0018757531 -0.00010307892 -10.253144 0 841100 -10.253144 -10.253144 3.9133421e-05 2.7919057e-05 5.3766626e-05 3.5714581e-05 -10.253144 0 841200 -10.253144 -10.253144 -9.3970081e-06 -1.3029898e-05 -4.7038954e-06 -1.0457231e-05 -10.253144 0 841208 -10.253144 -10.253144 2.2048285e-09 -2.0862055e-08 4.4088508e-10 2.7035655e-08 -10.253144 0 Loop time of 14.1274 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2531431656 -10.2531441315 -10.2531441315 Force two-norm initial, final = 0.00101558 1.12541e-08 Force max component initial, final = 0.000572334 3.41725e-09 Final line search alpha, max atom move = 0.5 1.70862e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.851 | 13.851 | 13.851 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071354 | 0.071354 | 0.071354 | 0.0 | 0.51 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.2033 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841208 -10.254079 -10.254079 -1.8051609 1.2232507 -1.7035938 -4.9351396 -10.254079 0 841300 -10.254092 -10.254092 -0.10603875 -0.18271795 -0.12068039 -0.014717914 -10.254092 0 841400 -10.254092 -10.254092 0.032780491 0.059240794 -0.039343115 0.078443793 -10.254092 0 841500 -10.254092 -10.254092 -0.020653567 -0.01076657 -0.011929255 -0.039264877 -10.254092 0 841600 -10.254092 -10.254092 -0.004444121 -0.0026102266 -0.004881469 -0.0058406675 -10.254092 0 841700 -10.254092 -10.254092 -0.0007142194 -0.00091609106 -0.0011413074 -8.5259741e-05 -10.254092 0 841800 -10.254092 -10.254092 0.00010955344 -0.00019416084 8.8332446e-05 0.00043448871 -10.254092 0 841900 -10.254092 -10.254092 0.00024747564 0.00025359523 0.00030436335 0.00018446833 -10.254092 0 841924 -10.254092 -10.254092 9.2618544e-06 1.4582034e-05 1.4859702e-05 -1.6561733e-06 -10.254092 0 Loop time of 14.4398 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2540786161 -10.2540922285 -10.2540922285 Force two-norm initial, final = 0.0143369 8.95717e-08 Force max component initial, final = 0.0129032 3.88494e-08 Final line search alpha, max atom move = 0.5 1.94247e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 98.03 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.03 Comm | 0.072439 | 0.072439 | 0.072439 | 0.0 | 0.50 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.01 Other | | 0.207 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139604 ave 139604 max 139604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139604 Ave neighs/atom = 1203.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841924 -10.255865 -10.255865 -3.446762 2.3801383 -3.3255458 -9.3948786 -10.255865 0 842000 -10.25591 -10.25591 0.12229445 -0.051974337 0.018418252 0.40043942 -10.25591 0 842100 -10.255911 -10.255911 0.074815523 0.092886225 -0.052568506 0.18412885 -10.255911 0 842200 -10.255912 -10.255912 0.10843625 0.048799014 -0.07677492 0.35328466 -10.255912 0 842300 -10.255912 -10.255912 -0.0065415471 -0.032683848 -0.01505491 0.028114116 -10.255912 0 842400 -10.255912 -10.255912 -0.0097856021 -0.010064286 -0.028400177 0.0091076566 -10.255912 0 842500 -10.255912 -10.255912 -0.0019195612 -0.0042384248 -0.0063199923 0.0047997334 -10.255912 0 842600 -10.255912 -10.255912 -0.0002123536 -0.00087899337 -0.00068838625 0.00093031882 -10.255912 0 842641 -10.255912 -10.255912 5.4308001e-06 1.7762181e-06 -5.4719581e-06 1.998814e-05 -10.255912 0 Loop time of 14.3263 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2558650204 -10.2559122672 -10.2559122672 Force two-norm initial, final = 0.0273556 4.01778e-07 Force max component initial, final = 0.0245619 9.67127e-08 Final line search alpha, max atom move = 0.5 4.83563e-08 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.024 | 14.024 | 14.024 | 0.0 | 97.89 Neigh | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.16 Comm | 0.073501 | 0.073501 | 0.073501 | 0.0 | 0.51 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.2051 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139550 ave 139550 max 139550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139550 Ave neighs/atom = 1203.02 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 : 842641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842641 -10.258431 -10.258431 -4.9126519 3.4798341 -4.9230379 -13.294752 -10.258431 0 842700 -10.25852 -10.25852 -0.0018615531 -0.11886067 -0.25888575 0.37216176 -10.25852 0 842800 -10.258525 -10.258525 -0.025382899 -0.16889848 -0.026253909 0.1190037 -10.258525 0 842900 -10.258526 -10.258526 0.31561049 0.60255763 0.43168691 -0.087413069 -10.258526 0 843000 -10.258527 -10.258527 -0.0069960955 0.0026663415 -0.011039877 -0.012614751 -10.258527 0 843100 -10.258527 -10.258527 0.001406331 0.0019934626 0.0010581397 0.0011673907 -10.258527 0 843200 -10.258527 -10.258527 -3.6366256e-05 -1.6290493e-05 -3.727899e-05 -5.5529286e-05 -10.258527 0 843300 -10.258527 -10.258527 -1.2347503e-06 -1.7844976e-06 -1.49497e-06 -4.2478323e-07 -10.258527 0 843352 -10.258527 -10.258527 -2.4720456e-09 -2.6601135e-07 3.813533e-07 -1.2275808e-07 -10.258527 0 Loop time of 14.1721 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2584312526 -10.2585265594 -10.2585265594 Force two-norm initial, final = 0.0389536 1.49255e-09 Force max component initial, final = 0.0347533 9.96738e-10 Final line search alpha, max atom move = 0.5 4.98369e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 97.93 Neigh | 0.017166 | 0.017166 | 0.017166 | 0.0 | 0.12 Comm | 0.072122 | 0.072122 | 0.072122 | 0.0 | 0.51 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.2033 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 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 : 843352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843352 -10.261634 -10.261634 -6.0161571 4.6905455 -6.4776463 -16.26137 -10.261634 0 843400 -10.261764 -10.261764 -1.4068431 -1.2294019 -0.3049078 -2.6862198 -10.261764 0 843500 -10.261775 -10.261775 -0.0086337509 0.18871167 -0.77153198 0.55691906 -10.261775 0 843600 -10.261779 -10.261779 0.13411278 0.0072942139 0.38110846 0.013935674 -10.261779 0 843700 -10.261779 -10.261779 0.025972904 0.14281027 -0.15669037 0.091798812 -10.261779 0 843800 -10.26178 -10.26178 -0.0029444602 -0.051665301 -0.0011364006 0.043968321 -10.26178 0 843900 -10.26178 -10.26178 -0.00073159563 -0.0024015537 0.0049956114 -0.0047888446 -10.26178 0 844000 -10.26178 -10.26178 -5.7547085e-05 0.00017002468 0.00017216273 -0.00051482866 -10.26178 0 844068 -10.26178 -10.26178 -1.5581479e-05 1.6761965e-05 -4.3388367e-05 -2.0118034e-05 -10.26178 0 Loop time of 14.596 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2616342907 -10.2617795917 -10.2617795917 Force two-norm initial, final = 0.0483283 4.83746e-07 Force max component initial, final = 0.0425006 1.13382e-07 Final line search alpha, max atom move = 0.5 5.66908e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 97.91 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.14 Comm | 0.074416 | 0.074416 | 0.074416 | 0.0 | 0.51 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.2084 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139569 ave 139569 max 139569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139569 Ave neighs/atom = 1203.18 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844068 -10.265209 -10.265209 -6.5889714 5.9581036 -7.927921 -17.797097 -10.265209 0 844100 -10.265372 -10.265372 -0.089042175 0.92205543 -0.57412496 -0.615057 -10.265372 0 844200 -10.265383 -10.265383 0.049761997 -0.26271242 0.055162758 0.35683566 -10.265383 0 844300 -10.265385 -10.265385 0.18938793 0.23287393 0.13665134 0.19863853 -10.265385 0 844400 -10.265386 -10.265386 0.036045831 -0.048684332 0.054518028 0.1023038 -10.265386 0 844500 -10.265386 -10.265386 -0.0028084671 0.018875408 -0.02886736 0.001566551 -10.265386 0 844600 -10.265386 -10.265386 0.00086570765 0.00074279462 0.00096396141 0.00089036693 -10.265386 0 844700 -10.265386 -10.265386 8.4775935e-06 -6.3075394e-05 3.6367268e-05 5.2140906e-05 -10.265386 0 844776 -10.265386 -10.265386 3.4578168e-06 1.6462197e-05 1.4296163e-06 -7.5183632e-06 -10.265386 0 Loop time of 14.2524 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.265209228 -10.2653862858 -10.2653862858 Force two-norm initial, final = 0.0542768 4.77189e-08 Force max component initial, final = 0.0465043 4.29997e-08 Final line search alpha, max atom move = 1 4.29997e-08 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.944 | 13.944 | 13.944 | 0.0 | 97.84 Neigh | 0.029779 | 0.029779 | 0.029779 | 0.0 | 0.21 Comm | 0.073503 | 0.073503 | 0.073503 | 0.0 | 0.52 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.2039 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139566 ave 139566 max 139566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139566 Ave neighs/atom = 1203.16 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844776 -10.268698 -10.268698 -6.3077126 7.2903283 -9.165268 -17.048198 -10.268698 0 844800 -10.268844 -10.268844 -1.0677532 -2.1759401 -1.297583 0.27026353 -10.268844 0 844900 -10.268858 -10.268858 -0.030325697 0.22820187 -0.2789464 -0.040232567 -10.268858 0 845000 -10.26886 -10.26886 -0.1843323 -0.055390299 -0.26104466 -0.23656194 -10.26886 0 845100 -10.268861 -10.268861 0.17246369 0.036566076 0.37125698 0.10956803 -10.268861 0 845200 -10.268863 -10.268863 0.00022451075 0.0027223009 -0.0019456149 -0.00010315375 -10.268863 0 845300 -10.268863 -10.268863 0.00014968972 0.00038541137 -0.00012764177 0.00019129955 -10.268863 0 845400 -10.268863 -10.268863 -1.6738831e-06 7.1796743e-07 -6.5638854e-06 8.2426866e-07 -10.268863 0 845432 -10.268863 -10.268863 1.2905675e-07 -5.6818221e-07 -1.9192709e-06 2.8746234e-06 -10.268863 0 Loop time of 13.3541 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2686975365 -10.2688634626 -10.2688634626 Force two-norm initial, final = 0.0549873 1.14776e-08 Force max component initial, final = 0.044537 7.51016e-09 Final line search alpha, max atom move = 1 7.51016e-09 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.062 | 13.062 | 13.062 | 0.0 | 97.82 Neigh | 0.03106 | 0.03106 | 0.03106 | 0.0 | 0.23 Comm | 0.068229 | 0.068229 | 0.068229 | 0.0 | 0.51 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.191 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139583 ave 139583 max 139583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139583 Ave neighs/atom = 1203.3 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 : 845432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845432 -10.27139 -10.27139 -4.7674484 8.6674905 -10.017468 -12.952368 -10.27139 0 845500 -10.271488 -10.271488 -0.13021101 0.013131526 -0.14592292 -0.25784165 -10.271488 0 845600 -10.27149 -10.27149 0.0029046467 -0.0087941382 0.015702267 0.0018058118 -10.27149 0 845700 -10.27149 -10.27149 0.040903133 0.025771208 0.063102004 0.033836185 -10.27149 0 845800 -10.27149 -10.27149 -0.0045364017 -0.012817705 0.0011867018 -0.0019782016 -10.27149 0 845900 -10.27149 -10.27149 0.00037610305 -3.693856e-05 -0.0045223195 0.0056875672 -10.27149 0 846000 -10.27149 -10.27149 -0.00062768058 -0.0021832327 -0.0017147301 0.0020149211 -10.27149 0 846100 -10.27149 -10.27149 -0.0025347079 -0.00064010529 -0.0034126946 -0.0035513237 -10.27149 0 846200 -10.27149 -10.27149 0.00050302864 0.00011312682 -0.00028905633 0.0016850154 -10.27149 0 846298 -10.27149 -10.27149 -5.3154996e-05 0.00023216275 -0.00011600867 -0.00027561906 -10.27149 0 Loop time of 17.5505 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2713896601 -10.2714902213 -10.2714902213 Force two-norm initial, final = 0.0490223 9.98233e-07 Force max component initial, final = 0.0338295 7.19911e-07 Final line search alpha, max atom move = 1 7.19911e-07 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.184 | 17.184 | 17.184 | 0.0 | 97.91 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.14 Comm | 0.08954 | 0.08954 | 0.08954 | 0.0 | 0.51 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.01 Other | | 0.2519 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139340 ave 139340 max 139340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139340 Ave neighs/atom = 1201.21 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 : 846298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846298 -10.272355 -10.272355 -1.5924398 9.8925483 -10.200813 -4.4690547 -10.272355 0 846300 -10.272362 -10.272362 -0.65063099 -0.19797198 -1.1803738 -0.57354723 -10.272362 0 846400 -10.272377 -10.272377 -0.23253271 -0.20024619 -0.50175198 0.0044000245 -10.272377 0 846500 -10.272378 -10.272378 -0.044924283 -0.15075742 0.085419973 -0.069435405 -10.272378 0 846600 -10.272378 -10.272378 -0.013712125 -0.011088857 -0.021206162 -0.0088413562 -10.272378 0 846700 -10.272378 -10.272378 0.024851967 0.031867785 0.034095465 0.0085926502 -10.272378 0 846800 -10.272378 -10.272378 0.00012110946 -1.0604658e-05 0.00026981465 0.00010411839 -10.272378 0 846900 -10.272378 -10.272378 4.797196e-05 -0.00022579206 0.00023050482 0.00013920312 -10.272378 0 847000 -10.272378 -10.272378 3.5531512e-05 8.5780874e-05 -4.6429687e-06 2.5456631e-05 -10.272378 0 847007 -10.272378 -10.272378 4.3974439e-08 -4.0800686e-06 4.6734051e-06 -4.6141321e-07 -10.272378 0 Loop time of 14.3523 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2723548126 -10.2723777997 -10.2723777997 Force two-norm initial, final = 0.0390379 2.7291e-08 Force max component initial, final = 0.0266386 1.22066e-08 Final line search alpha, max atom move = 0.5 6.10328e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 97.98 Neigh | 0.0087051 | 0.0087051 | 0.0087051 | 0.0 | 0.06 Comm | 0.072422 | 0.072422 | 0.072422 | 0.0 | 0.50 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.2075 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139402 ave 139402 max 139402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139402 Ave neighs/atom = 1201.74 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847007 -10.270704 -10.270704 3.1765856 10.588394 -9.4788902 8.4202528 -10.270704 0 847100 -10.270754 -10.270754 0.058972624 -0.19324551 6.4422005e-05 0.37009896 -10.270754 0 847200 -10.270755 -10.270755 -0.23908339 -0.23130541 -0.24169781 -0.24424696 -10.270755 0 847300 -10.270756 -10.270756 0.11054153 0.065732158 0.027650142 0.2382423 -10.270756 0 847400 -10.270756 -10.270756 -0.019416038 -0.040408486 -0.023512913 0.0056732841 -10.270756 0 847500 -10.270756 -10.270756 -0.017664677 -0.046973204 -0.0028273686 -0.0031934593 -10.270756 0 847600 -10.270756 -10.270756 -0.0032580984 -0.0042578356 -0.0091949077 0.0036784483 -10.270756 0 847700 -10.270756 -10.270756 -0.0064072822 -0.0028329584 -0.015048186 -0.0013407026 -10.270756 0 847800 -10.270756 -10.270756 -0.00030875266 -0.00054953157 -8.5234383e-05 -0.00029149202 -10.270756 0 847810 -10.270756 -10.270756 -0.00082657566 0.0011709736 -0.0015502681 -0.0021004325 -10.270756 0 Loop time of 16.2572 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2707044414 -10.270755964 -10.270755964 Force two-norm initial, final = 0.0435081 7.69415e-06 Force max component initial, final = 0.0276493 5.48467e-06 Final line search alpha, max atom move = 1 5.48467e-06 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 97.99 Neigh | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 0.06 Comm | 0.082011 | 0.082011 | 0.082011 | 0.0 | 0.50 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.2338 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139400 ave 139400 max 139400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139400 Ave neighs/atom = 1201.72 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847810 -10.266094 -10.266094 8.7441442 10.300746 -7.9360655 23.867752 -10.266094 0 847900 -10.266379 -10.266379 0.27532067 0.95744023 -0.032054452 -0.09942376 -10.266379 0 848000 -10.266383 -10.266383 0.29391745 0.3670511 0.27182279 0.24287847 -10.266383 0 848100 -10.266384 -10.266384 -0.13534913 -0.29570597 0.02866711 -0.13900852 -10.266384 0 848200 -10.266387 -10.266387 -0.00075089815 0.0048878302 -0.013580702 0.0064401777 -10.266387 0 848300 -10.266387 -10.266387 0.0010775447 0.00021800912 0.001647054 0.0013675711 -10.266387 0 848400 -10.266387 -10.266387 4.0366455e-05 4.9296422e-05 0.00037337948 -0.00030157653 -10.266387 0 848500 -10.266387 -10.266387 -9.3419155e-06 -7.9852122e-06 -1.4584493e-05 -5.4560407e-06 -10.266387 0 848516 -10.266387 -10.266387 -8.7285547e-10 -4.2745401e-09 -2.0557426e-09 3.7117162e-09 -10.266387 0 Loop time of 14.265 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2660939337 -10.2663865663 -10.2663865663 Force two-norm initial, final = 0.0724775 2.89031e-09 Force max component initial, final = 0.0623318 5.72896e-10 Final line search alpha, max atom move = 0.5 2.86448e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 97.91 Neigh | 0.019223 | 0.019223 | 0.019223 | 0.0 | 0.13 Comm | 0.07285 | 0.07285 | 0.07285 | 0.0 | 0.51 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.01 Other | | 0.2049 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 848516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848516 -10.259054 -10.259054 13.728265 8.8342967 -5.9125092 38.263008 -10.259054 0 848600 -10.259736 -10.259736 0.085857672 -0.11683572 -0.14670089 0.52110963 -10.259736 0 848700 -10.259739 -10.259739 -0.012165758 -0.13536491 0.065994174 0.032873458 -10.259739 0 848800 -10.259739 -10.259739 0.085321112 0.05783206 0.032288649 0.16584263 -10.259739 0 848900 -10.259739 -10.259739 0.043507521 0.0059679902 0.078994623 0.04555995 -10.259739 0 849000 -10.259739 -10.259739 -0.020750257 -0.0055003062 -0.032355203 -0.024395262 -10.259739 0 849100 -10.259739 -10.259739 2.0492883e-05 -1.8655795e-06 -1.7575398e-07 6.3519982e-05 -10.259739 0 849117 -10.259739 -10.259739 0.0002950499 0.00029555356 0.00024941685 0.00034017929 -10.259739 0 Loop time of 12.0266 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2590538212 -10.2597394738 -10.2597394738 Force two-norm initial, final = 0.106264 1.3475e-06 Force max component initial, final = 0.0999529 8.88534e-07 Final line search alpha, max atom move = 1 8.88534e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 97.75 Neigh | 0.034112 | 0.034112 | 0.034112 | 0.0 | 0.28 Comm | 0.062311 | 0.062311 | 0.062311 | 0.0 | 0.52 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.01 Other | | 0.1728 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139267 ave 139267 max 139267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139267 Ave neighs/atom = 1200.58 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 : 849117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849117 -10.250692 -10.250692 17.064307 6.5790678 -3.9243396 48.538193 -10.250692 0 849200 -10.251711 -10.251711 0.14099384 -0.17338387 0.16677804 0.42958734 -10.251711 0 849300 -10.251725 -10.251725 0.064449661 -0.0056187837 0.17348063 0.025487139 -10.251725 0 849400 -10.251726 -10.251726 0.062250145 -0.18192997 0.14113993 0.22754048 -10.251726 0 849500 -10.251727 -10.251727 -0.011884035 -0.051523455 0.010990633 0.0048807179 -10.251727 0 849600 -10.251727 -10.251727 -0.015488514 0.010859054 -0.02407651 -0.033248087 -10.251727 0 849700 -10.251727 -10.251727 -0.00040577108 0.00049206838 -0.0016256701 -8.3711527e-05 -10.251727 0 849800 -10.251727 -10.251727 -1.6168562e-05 3.2130275e-05 -6.1259097e-05 -1.9376865e-05 -10.251727 0 849900 -10.251727 -10.251727 -5.8032341e-06 -2.2769634e-05 6.6441072e-05 -6.108114e-05 -10.251727 0 850000 -10.251727 -10.251727 -2.135864e-07 5.2125293e-07 8.3224894e-07 -1.9942611e-06 -10.251727 0 850100 -10.251727 -10.251727 -4.2400248e-07 -3.545192e-06 8.2635944e-06 -5.9904099e-06 -10.251727 0 850184 -10.251727 -10.251727 -2.2544212e-08 -3.7451254e-08 -2.053092e-08 -9.6504627e-09 -10.251727 0 Loop time of 21.6255 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.250692059 -10.2517267199 -10.2517267199 Force two-norm initial, final = 0.13159 6.84253e-10 Force max component initial, final = 0.126849 1.33563e-10 Final line search alpha, max atom move = 0.5 6.67816e-11 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.104 | 21.104 | 21.104 | 0.0 | 97.59 Neigh | 0.093567 | 0.093567 | 0.093567 | 0.0 | 0.43 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.53 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.3118 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 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 : 850184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850184 -10.242067 -10.242067 18.394733 4.070017 -2.3673677 53.48155 -10.242067 0 850200 -10.243095 -10.243095 3.000181 3.0324889 6.4890195 -0.52096535 -10.243095 0 850300 -10.243268 -10.243268 0.097060267 1.5190837 -0.78050932 -0.44739353 -10.243268 0 850400 -10.243269 -10.243269 -0.05678589 -0.011191978 0.029484388 -0.18865008 -10.243269 0 850500 -10.243269 -10.243269 0.014623498 -0.0055915783 0.040769552 0.0086925209 -10.243269 0 850600 -10.243269 -10.243269 0.0043674708 -0.00013643273 0.0084083337 0.0048305113 -10.243269 0 850700 -10.243269 -10.243269 -0.00090942167 -0.00066489104 -0.0011083143 -0.00095505964 -10.243269 0 850800 -10.243269 -10.243269 1.1435691e-05 6.6064953e-06 1.5740765e-05 1.1959812e-05 -10.243269 0 850890 -10.243269 -10.243269 4.0067257e-09 -2.3804876e-08 -6.0475934e-08 9.6300987e-08 -10.243269 0 Loop time of 14.2344 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.242067451 -10.2432692863 -10.2432692863 Force two-norm initial, final = 0.143787 2.60488e-09 Force max component initial, final = 0.139844 4.5436e-10 Final line search alpha, max atom move = 0.5 2.2718e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 97.51 Neigh | 0.073794 | 0.073794 | 0.073794 | 0.0 | 0.52 Comm | 0.075502 | 0.075502 | 0.075502 | 0.0 | 0.53 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.01 Other | | 0.2044 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139129 ave 139129 max 139129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139129 Ave neighs/atom = 1199.39 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 : 850890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850890 -10.233861 -10.233861 18.129349 1.846082 -1.281467 53.823432 -10.233861 0 850900 -10.234813 -10.234813 -13.950331 -14.926788 -9.3680545 -17.556151 -10.234813 0 851000 -10.235031 -10.235031 0.22915502 -0.72241235 0.92547621 0.4844012 -10.235031 0 851100 -10.235045 -10.235045 -0.13236404 0.051422505 -0.50623523 0.057720601 -10.235045 0 851200 -10.235045 -10.235045 -0.023174022 -0.086170229 -0.036397595 0.053045759 -10.235045 0 851300 -10.235046 -10.235046 0.051697753 0.056169592 0.24183469 -0.14291102 -10.235046 0 851400 -10.235046 -10.235046 -0.043406174 -0.081997231 -0.038399131 -0.0098221601 -10.235046 0 851500 -10.235046 -10.235046 -0.0056898926 -0.032184992 0.0025226152 0.012592699 -10.235046 0 851600 -10.235046 -10.235046 -0.0092860108 -0.012397656 -0.0063406158 -0.009119761 -10.235046 0 851700 -10.235046 -10.235046 -0.0011857627 -0.00083936289 -0.00075227955 -0.0019656455 -10.235046 0 851800 -10.235046 -10.235046 9.9310683e-06 5.7073159e-05 1.6792459e-05 -4.4072414e-05 -10.235046 0 851900 -10.235046 -10.235046 2.9050897e-05 3.0566085e-05 2.6201733e-05 3.0384872e-05 -10.235046 0 851944 -10.235046 -10.235046 -9.655847e-08 9.6922229e-07 1.2255093e-06 -2.484407e-06 -10.235046 0 Loop time of 21.2511 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2338608583 -10.2350457113 -10.2350457113 Force two-norm initial, final = 0.144264 1.21223e-08 Force max component initial, final = 0.140823 6.49974e-09 Final line search alpha, max atom move = 0.5 3.24987e-09 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.731 | 20.731 | 20.731 | 0.0 | 97.55 Neigh | 0.099419 | 0.099419 | 0.099419 | 0.0 | 0.47 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.53 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.3063 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139085 ave 139085 max 139085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139085 Ave neighs/atom = 1199.01 Neighbor list builds = 43 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 : 851944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851944 -10.226409 -10.226409 16.856625 0.16815369 -0.60956981 51.011291 -10.226409 0 852000 -10.227414 -10.227414 -2.4953963 -1.4537403 -4.6740271 -1.3584214 -10.227414 0 852100 -10.227459 -10.227459 -0.010631665 -0.00010382862 -0.017221079 -0.014570087 -10.227459 0 852200 -10.227459 -10.227459 -0.12845879 -0.085010026 -0.1643971 -0.13596924 -10.227459 0 852300 -10.227459 -10.227459 -0.0043234599 -0.0030959917 -0.0048699105 -0.0050044775 -10.227459 0 852400 -10.227459 -10.227459 0.001877715 0.009101108 0.010408505 -0.013876468 -10.227459 0 852500 -10.227459 -10.227459 -0.011768179 -0.01187859 -0.015652747 -0.0077732017 -10.227459 0 852600 -10.227459 -10.227459 0.0015631083 0.0018889526 0.0017179212 0.001082451 -10.227459 0 852700 -10.227459 -10.227459 0.00013271405 0.00058994717 0.00072542243 -0.00091722744 -10.227459 0 852800 -10.227459 -10.227459 9.188632e-05 -0.00034741898 -0.00097314386 0.0015962218 -10.227459 0 852900 -10.227459 -10.227459 -0.00041168285 -0.00011034125 8.931238e-06 -0.0011336385 -10.227459 0 853000 -10.227459 -10.227459 -7.5357723e-07 -3.9177507e-07 -1.3273054e-06 -5.4165124e-07 -10.227459 0 853100 -10.227459 -10.227459 -2.1837222e-06 -3.8175234e-07 9.2485504e-06 -1.5417965e-05 -10.227459 0 853200 -10.227459 -10.227459 -6.5602035e-06 -7.898567e-06 -4.6878654e-06 -7.0941781e-06 -10.227459 0 853300 -10.227459 -10.227459 -1.234782e-06 -5.7602666e-06 -7.9146912e-07 2.8473896e-06 -10.227459 0 853352 -10.227459 -10.227459 -1.8170021e-08 -1.9234725e-07 2.0028813e-07 -6.2450941e-08 -10.227459 0 Loop time of 28.1761 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2264091015 -10.2274593934 -10.2274593934 Force two-norm initial, final = 0.136605 7.41797e-09 Force max component initial, final = 0.133549 1.68109e-09 Final line search alpha, max atom move = 0.5 8.40543e-10 Iterations, force evaluations = 1408 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.558 | 27.558 | 27.558 | 0.0 | 97.81 Neigh | 0.062899 | 0.062899 | 0.062899 | 0.0 | 0.22 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.52 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 0.4071 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138893 ave 138893 max 138893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138893 Ave neighs/atom = 1197.35 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 : 853352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853352 -10.219842 -10.219842 15.052086 -0.99067031 -0.22232217 46.369249 -10.219842 0 853400 -10.220659 -10.220659 -0.057534272 0.92046898 0.36513912 -1.4582109 -10.220659 0 853500 -10.220705 -10.220705 0.11333356 0.23054873 0.034949272 0.074502668 -10.220705 0 853600 -10.220706 -10.220706 0.1010518 -0.039500863 0.26707267 0.075583581 -10.220706 0 853700 -10.220707 -10.220707 0.031488906 0.036319853 -0.0096878569 0.067834723 -10.220707 0 853800 -10.220707 -10.220707 0.0040683714 0.0083719488 0.0054871001 -0.0016539346 -10.220707 0 853900 -10.220707 -10.220707 -0.00015444499 -0.00171905 0.0030765355 -0.0018208205 -10.220707 0 854000 -10.220707 -10.220707 -0.00027491112 0.00011502876 -0.00053092205 -0.00040884008 -10.220707 0 854088 -10.220707 -10.220707 1.6676575e-07 3.6378469e-07 9.7774067e-08 3.8738502e-08 -10.220707 0 Loop time of 14.6941 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2198423213 -10.220707024 -10.220707024 Force two-norm initial, final = 0.124184 1.5237e-08 Force max component initial, final = 0.12147 2.82534e-09 Final line search alpha, max atom move = 0.5 1.41267e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 97.52 Neigh | 0.075042 | 0.075042 | 0.075042 | 0.0 | 0.51 Comm | 0.07771 | 0.07771 | 0.07771 | 0.0 | 0.53 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.01 Other | | 0.2104 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138849 ave 138849 max 138849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138849 Ave neighs/atom = 1196.97 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 : 854088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854088 -10.220193 -10.220193 1.041601 0.26524857 -0.36654284 3.2260972 -10.220193 0 854100 -10.220197 -10.220197 -0.084880716 -0.01636467 -0.089562146 -0.14871533 -10.220197 0 854200 -10.220198 -10.220198 0.038786893 0.030687543 0.0070710782 0.078602057 -10.220198 0 854300 -10.220198 -10.220198 -0.0016472663 -0.0036266728 -0.00095787137 -0.00035725488 -10.220198 0 854400 -10.220198 -10.220198 -4.7053305e-05 -3.5123712e-05 -5.0578726e-05 -5.5457476e-05 -10.220198 0 854453 -10.220198 -10.220198 1.6008843e-05 3.0573794e-05 2.0272852e-05 -2.8201178e-06 -10.220198 0 Loop time of 7.30097 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2201930484 -10.220197775 -10.220197775 Force two-norm initial, final = 0.00871748 1.10406e-07 Force max component initial, final = 0.00845593 8.01404e-08 Final line search alpha, max atom move = 0.5 4.00702e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1489 | 7.1489 | 7.1489 | 0.0 | 97.92 Neigh | 0.008889 | 0.008889 | 0.008889 | 0.0 | 0.12 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.51 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854453 -10.213676 -10.213676 13.052191 -1.6343915 -0.10807744 40.899041 -10.213676 0 854500 -10.214307 -10.214307 0.36299403 2.7373354 1.1370127 -2.785366 -10.214307 0 854600 -10.214342 -10.214342 -0.30321788 -1.0671018 1.3376263 -1.1801781 -10.214342 0 854700 -10.214351 -10.214351 -0.016399038 -0.012876204 -0.0098118097 -0.026509101 -10.214351 0 854800 -10.214351 -10.214351 0.0014452199 0.00013745404 0.00085674953 0.0033414562 -10.214351 0 854900 -10.214351 -10.214351 0.0006923547 0.00524006 -0.0051147226 0.0019517267 -10.214351 0 854950 -10.214351 -10.214351 -0.0012232803 -0.0030976333 -0.001259528 0.00068732034 -10.214351 0 Loop time of 10.0897 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2136762816 -10.2143506394 -10.2143506394 Force two-norm initial, final = 0.109591 9.14928e-06 Force max component initial, final = 0.107205 8.12431e-06 Final line search alpha, max atom move = 1 8.12431e-06 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8203 | 9.8203 | 9.8203 | 0.0 | 97.33 Neigh | 0.069612 | 0.069612 | 0.069612 | 0.0 | 0.69 Comm | 0.054533 | 0.054533 | 0.054533 | 0.0 | 0.54 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.1444 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138495 ave 138495 max 138495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138495 Ave neighs/atom = 1193.92 Neighbor list builds = 33 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 : 854950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854950 -10.208915 -10.208915 11.041816 -1.9011778 0.014788531 35.011838 -10.208915 0 855000 -10.209394 -10.209394 0.27089461 0.58599067 0.17082333 0.055869822 -10.209394 0 855100 -10.209412 -10.209412 -0.013870561 -0.12146657 -0.084772061 0.16462695 -10.209412 0 855200 -10.209412 -10.209412 -0.0013219134 -0.0087576123 -0.0018822543 0.0066741263 -10.209412 0 855300 -10.209412 -10.209412 -0.0027542391 -0.0097215113 -6.5012612e-05 0.0015238067 -10.209412 0 855400 -10.209412 -10.209412 -0.0032922196 0.0027574614 -0.004224197 -0.0084099234 -10.209412 0 855500 -10.209412 -10.209412 -0.0033084398 0.00023533924 -0.00051107282 -0.0096495858 -10.209412 0 855600 -10.209412 -10.209412 -0.0034851954 -0.0031454951 -0.0068993896 -0.0004107014 -10.209412 0 855700 -10.209412 -10.209412 0.00058547174 3.5025613e-05 -0.00094780615 0.0026691957 -10.209412 0 855800 -10.209412 -10.209412 0.00011534766 0.00021379895 -6.5847823e-05 0.00019809187 -10.209412 0 855816 -10.209412 -10.209412 0.00024166188 8.084104e-05 0.00017974548 0.00046439912 -10.209412 0 Loop time of 17.3328 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2089152879 -10.2094124594 -10.2094124594 Force two-norm initial, final = 0.0938727 1.36646e-06 Force max component initial, final = 0.0918209 1.21792e-06 Final line search alpha, max atom move = 1 1.21792e-06 Iterations, force evaluations = 866 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.957 | 16.957 | 16.957 | 0.0 | 97.83 Neigh | 0.035838 | 0.035838 | 0.035838 | 0.0 | 0.21 Comm | 0.089333 | 0.089333 | 0.089333 | 0.0 | 0.52 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.01 Other | | 0.2491 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 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 : 855816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855816 -10.204998 -10.204998 9.049052 -1.9459463 0.066590138 29.026512 -10.204998 0 855900 -10.205332 -10.205332 -0.27254994 -0.065220348 -0.47737464 -0.27505482 -10.205332 0 856000 -10.205338 -10.205338 -0.33187308 -0.23574291 -0.45043614 -0.30944019 -10.205338 0 856100 -10.205342 -10.205342 -1.118551 -1.2132838 -1.2981827 -0.84418645 -10.205342 0 856200 -10.205345 -10.205345 0.026236902 0.022885511 0.032807941 0.023017254 -10.205345 0 856300 -10.205345 -10.205345 -0.00082006196 -0.00048438158 -0.0010257358 -0.00095006851 -10.205345 0 856400 -10.205345 -10.205345 1.3550437e-05 -1.8928316e-05 2.7100957e-05 3.2478672e-05 -10.205345 0 856500 -10.205345 -10.205345 -1.7972118e-06 1.2764998e-07 2.8381555e-06 -8.3574409e-06 -10.205345 0 856522 -10.205345 -10.205345 -2.739614e-08 2.0352118e-07 -9.404236e-08 -1.9166724e-07 -10.205345 0 Loop time of 14.2976 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2049981763 -10.2053447383 -10.2053447383 Force two-norm initial, final = 0.0778901 1.51601e-08 Force max component initial, final = 0.0761584 3.63598e-09 Final line search alpha, max atom move = 0.5 1.81799e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.983 | 13.983 | 13.983 | 0.0 | 97.80 Neigh | 0.034526 | 0.034526 | 0.034526 | 0.0 | 0.24 Comm | 0.073502 | 0.073502 | 0.073502 | 0.0 | 0.51 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.01 Other | | 0.2053 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 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 : 856522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856522 -10.201877 -10.201877 7.2034588 -1.7410478 0.072289716 23.279134 -10.201877 0 856600 -10.202099 -10.202099 -0.24226181 -0.46033377 -0.0791113 -0.18734037 -10.202099 0 856700 -10.202101 -10.202101 -0.01057921 0.082317003 0.015012998 -0.12906763 -10.202101 0 856800 -10.202102 -10.202102 0.060871134 -0.036502961 0.1205091 0.098607262 -10.202102 0 856900 -10.202102 -10.202102 0.049291582 0.077429915 0.04468791 0.025756922 -10.202102 0 857000 -10.202102 -10.202102 0.013745288 0.014211806 0.0093699674 0.017654091 -10.202102 0 857100 -10.202102 -10.202102 -0.031301321 -0.024057475 -0.049164043 -0.020682444 -10.202102 0 857200 -10.202102 -10.202102 -0.0046595419 0.0028759166 -0.0043991465 -0.012455396 -10.202102 0 857300 -10.202102 -10.202102 0.0016636364 0.00079537203 -7.6980403e-06 0.0042032353 -10.202102 0 857351 -10.202102 -10.202102 -0.0016354392 -0.0029171305 -0.0036203937 0.0016312064 -10.202102 0 Loop time of 16.6631 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 = -10.201876717 -10.2021022537 -10.2021022537 Force two-norm initial, final = 0.0625004 1.30637e-05 Force max component initial, final = 0.0611022 9.50535e-06 Final line search alpha, max atom move = 1 9.50535e-06 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.296 | 16.296 | 16.296 | 0.0 | 97.80 Neigh | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.23 Comm | 0.086112 | 0.086112 | 0.086112 | 0.0 | 0.52 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.01 Other | | 0.2407 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138815 ave 138815 max 138815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138815 Ave neighs/atom = 1196.68 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 : 857351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857351 -10.199507 -10.199507 5.4229911 -1.4631004 0.070095785 17.661978 -10.199507 0 857400 -10.199635 -10.199635 1.4691909e-05 -1.2834029 0.51464815 0.76879878 -10.199635 0 857500 -10.199639 -10.199639 0.018124003 0.041551183 -0.0066149846 0.01943581 -10.199639 0 857600 -10.199639 -10.199639 0.006742459 -0.0019087059 0.011204402 0.01093168 -10.199639 0 857700 -10.199639 -10.199639 0.0053539189 0.0053189455 0.015957699 -0.0052148879 -10.199639 0 857800 -10.199639 -10.199639 -0.0027255966 -0.0044923916 -0.0030160578 -0.00066834031 -10.199639 0 857900 -10.199639 -10.199639 -0.00011189071 -1.3205412e-05 -0.00021468299 -0.00010778373 -10.199639 0 857986 -10.199639 -10.199639 -5.907416e-05 -6.6339795e-05 -0.00015588928 4.5006589e-05 -10.199639 0 Loop time of 12.8807 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1995066392 -10.1996390497 -10.1996390497 Force two-norm initial, final = 0.0474555 4.75655e-07 Force max component initial, final = 0.0463731 4.09391e-07 Final line search alpha, max atom move = 1 4.09391e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 97.83 Neigh | 0.026559 | 0.026559 | 0.026559 | 0.0 | 0.21 Comm | 0.066963 | 0.066963 | 0.066963 | 0.0 | 0.52 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.1845 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 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 : 857986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857986 -10.197851 -10.197851 3.7795298 -1.0586692 0.064670455 12.332588 -10.197851 0 858000 -10.197905 -10.197905 -0.35817643 0.86960618 2.8098393 -4.7539747 -10.197905 0 858100 -10.197917 -10.197917 -0.078304567 -0.044627079 -0.13959541 -0.050691215 -10.197917 0 858200 -10.197917 -10.197917 -0.0014508527 -0.0015549274 0.001798332 -0.0045959628 -10.197917 0 858300 -10.197917 -10.197917 -0.00096949014 0.0058139626 0.00015748675 -0.0088799198 -10.197917 0 858400 -10.197917 -10.197917 0.00085130275 0.0053039921 -0.0037051357 0.00095505185 -10.197917 0 858500 -10.197917 -10.197917 0.00019160818 0.00015657997 0.00034912405 6.9120527e-05 -10.197917 0 858543 -10.197917 -10.197917 -9.5929194e-05 -8.7493057e-05 -6.6772537e-05 -0.00013352199 -10.197917 0 Loop time of 10.9491 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1978514734 -10.1979172824 -10.1979172824 Force two-norm initial, final = 0.0331472 6.28413e-07 Force max component initial, final = 0.0323882 3.50661e-07 Final line search alpha, max atom move = 1 3.50661e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.719 | 10.719 | 10.719 | 0.0 | 97.90 Neigh | 0.014556 | 0.014556 | 0.014556 | 0.0 | 0.13 Comm | 0.056575 | 0.056575 | 0.056575 | 0.0 | 0.52 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.1578 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138762 ave 138762 max 138762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138762 Ave neighs/atom = 1196.22 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 : 858543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858543 -10.196886 -10.196886 2.191137 -0.62631279 0.03494199 7.1647817 -10.196886 0 858600 -10.196908 -10.196908 -0.086163792 -0.060898968 0.068807168 -0.26639958 -10.196908 0 858700 -10.196909 -10.196909 0.028428987 0.072462277 -0.070862415 0.083687099 -10.196909 0 858800 -10.196909 -10.196909 -0.027793352 0.03178225 -0.059485336 -0.055676968 -10.196909 0 858900 -10.196909 -10.196909 -0.021568001 -0.061352101 -0.059532984 0.056181082 -10.196909 0 859000 -10.196909 -10.196909 0.024642137 0.027533145 0.030884449 0.015508818 -10.196909 0 859100 -10.196909 -10.196909 -0.0079292966 -0.0075849302 0.00052102102 -0.01672398 -10.196909 0 859200 -10.196909 -10.196909 -0.0028419519 -0.0096255925 -0.01064963 0.011749367 -10.196909 0 859300 -10.196909 -10.196909 -0.00053611964 -0.0005074644 0.0001089975 -0.001209892 -10.196909 0 859400 -10.196909 -10.196909 -0.0014932334 -0.0017890685 -0.00041400558 -0.0022766261 -10.196909 0 859410 -10.196909 -10.196909 -0.0018503768 -0.0025231117 -0.0012457406 -0.001782278 -10.196909 0 Loop time of 17.3985 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1968862781 -10.1969094495 -10.1969094495 Force two-norm initial, final = 0.0192702 8.77686e-06 Force max component initial, final = 0.0188196 6.62814e-06 Final line search alpha, max atom move = 1 6.62814e-06 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.042 | 17.042 | 17.042 | 0.0 | 97.95 Neigh | 0.013588 | 0.013588 | 0.013588 | 0.0 | 0.08 Comm | 0.088794 | 0.088794 | 0.088794 | 0.0 | 0.51 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.2524 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 1196.56 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 : 859410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859410 -10.196596 -10.196596 0.66348564 -0.19673414 -0.0011764022 2.1883675 -10.196596 0 859500 -10.196599 -10.196599 0.0041425517 0.013621397 -0.047678666 0.046484924 -10.196599 0 859600 -10.196599 -10.196599 -0.013016659 -0.024026043 -0.0023701221 -0.012653811 -10.196599 0 859700 -10.196599 -10.196599 -0.0024745638 0.0013453913 -0.0052116517 -0.003557431 -10.196599 0 859800 -10.196599 -10.196599 0.0002277544 -0.00013458141 0.00067412339 0.00014372123 -10.196599 0 859900 -10.196599 -10.196599 7.2367994e-06 5.5888493e-06 1.4001869e-05 2.1196798e-06 -10.196599 0 860000 -10.196599 -10.196599 2.8134662e-06 9.7310172e-06 -4.0874455e-06 2.796827e-06 -10.196599 0 860100 -10.196599 -10.196599 5.3062732e-07 1.1556829e-06 3.2384012e-07 1.1235894e-07 -10.196599 0 860200 -10.196599 -10.196599 1.8963768e-08 7.8330872e-08 -1.2550827e-07 1.040687e-07 -10.196599 0 860300 -10.196599 -10.196599 -2.900385e-08 -5.2678028e-08 -6.4445206e-08 3.0111683e-08 -10.196599 0 860400 -10.196599 -10.196599 -8.7753964e-08 2.6366373e-08 -1.4827228e-07 -1.4135599e-07 -10.196599 0 860477 -10.196599 -10.196599 2.4659407e-10 4.0400121e-09 3.3848131e-09 -6.6850431e-09 -10.196599 0 Loop time of 21.4586 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1965957293 -10.1965986868 -10.1965986868 Force two-norm initial, final = 0.00592637 2.74055e-11 Force max component initial, final = 0.00574873 1.75613e-11 Final line search alpha, max atom move = 0.5 8.78065e-12 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.032 | 21.032 | 21.032 | 0.0 | 98.01 Neigh | 0.0045819 | 0.0045819 | 0.0045819 | 0.0 | 0.02 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.51 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.01 Other | | 0.3111 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138828 ave 138828 max 138828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138828 Ave neighs/atom = 1196.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860477 -10.196976 -10.196976 -0.78582828 0.25843106 -0.0058933816 -2.6100225 -10.196976 0 860500 -10.19698 -10.19698 -0.056603264 -0.0032239689 -0.038427112 -0.12815871 -10.19698 0 860600 -10.19698 -10.19698 0.00084424291 0.050237416 0.02375751 -0.071462198 -10.19698 0 860700 -10.19698 -10.19698 -0.045306577 -0.046244372 -0.038043504 -0.051631855 -10.19698 0 860800 -10.19698 -10.19698 -0.00016743887 -0.00086316252 -0.00094468062 0.0013055265 -10.19698 0 860900 -10.19698 -10.19698 -0.00011639746 -7.5066565e-05 0.0001058539 -0.00037997971 -10.19698 0 861000 -10.19698 -10.19698 -2.7010333e-05 -2.2842812e-06 -2.445221e-05 -5.4294507e-05 -10.19698 0 861100 -10.19698 -10.19698 -2.9178928e-06 -2.8958031e-06 -1.5372545e-06 -4.3206209e-06 -10.19698 0 861159 -10.19698 -10.19698 -3.370959e-06 3.849661e-07 -1.8785354e-06 -8.6193078e-06 -10.19698 0 Loop time of 13.5282 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1969760236 -10.1969799681 -10.1969799681 Force two-norm initial, final = 0.00705901 2.35651e-08 Force max component initial, final = 0.00685662 2.26432e-08 Final line search alpha, max atom move = 1 2.26432e-08 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 98.00 Neigh | 0.0048301 | 0.0048301 | 0.0048301 | 0.0 | 0.04 Comm | 0.069113 | 0.069113 | 0.069113 | 0.0 | 0.51 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.1958 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861159 -10.198034 -10.198034 -2.2653061 0.64800138 -0.073568725 -7.370351 -10.198034 0 861200 -10.198058 -10.198058 -0.34186485 -1.3744996 -0.56215016 0.91105518 -10.198058 0 861300 -10.19806 -10.19806 0.001359277 -0.018617371 0.003219824 0.019475378 -10.19806 0 861400 -10.19806 -10.19806 -0.0092417398 0.0035757511 -0.065102073 0.033801102 -10.19806 0 861500 -10.19806 -10.19806 -0.029786782 -0.037810548 -0.020840401 -0.030709397 -10.19806 0 861572 -10.19806 -10.19806 -0.0004572897 -0.00043712839 -0.0015590798 0.00062433908 -10.19806 0 Loop time of 8.37148 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1980339435 -10.1980596372 -10.1980596372 Force two-norm initial, final = 0.01982 6.56681e-06 Force max component initial, final = 0.0193614 4.0952e-06 Final line search alpha, max atom move = 1 4.0952e-06 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1977 | 8.1977 | 8.1977 | 0.0 | 97.92 Neigh | 0.0096502 | 0.0096502 | 0.0096502 | 0.0 | 0.12 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.51 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1207 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138770 ave 138770 max 138770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138770 Ave neighs/atom = 1196.29 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861572 -10.199787 -10.199787 -3.6737317 1.045969 -0.082202244 -11.984962 -10.199787 0 861600 -10.19985 -10.19985 0.13561109 0.0067304434 0.031055102 0.36904774 -10.19985 0 861700 -10.199855 -10.199855 0.050906598 -0.15291818 0.096316421 0.20932156 -10.199855 0 861800 -10.199855 -10.199855 0.0097995291 0.006999524 0.01676992 0.0056291428 -10.199855 0 861900 -10.199855 -10.199855 0.0060265915 0.030206764 0.016225551 -0.02835254 -10.199855 0 862000 -10.199855 -10.199855 -0.00018084452 0.0019047164 -0.0047048817 0.0022576317 -10.199855 0 862100 -10.199855 -10.199855 -0.00058221795 -0.00029449143 -0.00021042032 -0.0012417421 -10.199855 0 862200 -10.199855 -10.199855 0.00050034681 0.00061810492 0.00042049091 0.00046244459 -10.199855 0 862278 -10.199855 -10.199855 4.8952923e-07 -4.9948571e-07 1.8465793e-06 1.214941e-07 -10.199855 0 Loop time of 14.0895 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1997867736 -10.1998548709 -10.1998548709 Force two-norm initial, final = 0.0322167 3.47399e-07 Force max component initial, final = 0.0314802 1.01332e-07 Final line search alpha, max atom move = 0.5 5.06658e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.88 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 0.15 Comm | 0.072535 | 0.072535 | 0.072535 | 0.0 | 0.51 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.01 Other | | 0.2034 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 1197.4 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 : 862278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862278 -10.202264 -10.202264 -5.0982604 1.3427212 -0.10834354 -16.529159 -10.202264 0 862300 -10.20238 -10.20238 3.0527717 -0.14837525 3.9531699 5.3535203 -10.20238 0 862400 -10.202394 -10.202394 0.11890499 0.60524897 0.082604201 -0.3311382 -10.202394 0 862500 -10.202395 -10.202395 0.063955592 0.15385455 0.036933949 0.0010782776 -10.202395 0 862600 -10.202395 -10.202395 -0.042278434 -0.14042038 0.049987273 -0.036402201 -10.202395 0 862700 -10.202395 -10.202395 0.0080416255 0.015272352 0.0073527276 0.0014997969 -10.202395 0 862800 -10.202395 -10.202395 0.0009110741 0.0004550379 0.001967481 0.00031070338 -10.202395 0 862900 -10.202395 -10.202395 0.0001007024 0.00034667463 0.00033573799 -0.00038030541 -10.202395 0 863000 -10.202395 -10.202395 1.6736179e-05 1.1952389e-05 1.5222191e-05 2.3033957e-05 -10.202395 0 863011 -10.202395 -10.202395 -3.9391865e-06 -7.5271147e-06 -9.2287411e-06 4.9382962e-06 -10.202395 0 Loop time of 14.7871 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.202263524 -10.202395153 -10.202395153 Force two-norm initial, final = 0.0444065 6.33009e-08 Force max component initial, final = 0.0434084 2.42308e-08 Final line search alpha, max atom move = 1 2.42308e-08 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 97.87 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 0.16 Comm | 0.07628 | 0.07628 | 0.07628 | 0.0 | 0.52 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.01 Other | | 0.2132 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138867 ave 138867 max 138867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138867 Ave neighs/atom = 1197.13 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 : 863011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863011 -10.205502 -10.205502 -6.5716892 1.5052825 -0.12541947 -21.094931 -10.205502 0 863100 -10.205717 -10.205717 -0.34087597 -0.090515957 -0.48293552 -0.44917643 -10.205717 0 863200 -10.205719 -10.205719 -0.06793058 0.050476219 -0.1433938 -0.11087416 -10.205719 0 863300 -10.205719 -10.205719 -0.0077919026 -0.033617755 0.0061362726 0.0041057748 -10.205719 0 863400 -10.205719 -10.205719 -0.0036896729 -0.0068615705 -0.0017021055 -0.0025053425 -10.205719 0 863500 -10.205719 -10.205719 0.0001569088 0.00031427571 3.1281419e-05 0.00012516927 -10.205719 0 863600 -10.205719 -10.205719 -3.3805962e-06 -3.1093035e-06 1.7844845e-05 -2.487733e-05 -10.205719 0 863700 -10.205719 -10.205719 -1.3311312e-06 -2.277505e-06 -6.2153814e-07 -1.0943504e-06 -10.205719 0 863715 -10.205719 -10.205719 2.6841733e-08 2.3637136e-07 2.550644e-07 -4.1091056e-07 -10.205719 0 Loop time of 14.1463 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.205501649 -10.2057190883 -10.2057190883 Force two-norm initial, final = 0.0566217 2.06992e-09 Force max component initial, final = 0.055385 1.07885e-09 Final line search alpha, max atom move = 0.5 5.39423e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.84 | 13.84 | 13.84 | 0.0 | 97.83 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 0.21 Comm | 0.073061 | 0.073061 | 0.073061 | 0.0 | 0.52 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.01 Other | | 0.2028 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863715 -10.209546 -10.209546 -8.0293358 1.5681228 -0.11020809 -25.545922 -10.209546 0 863800 -10.209856 -10.209856 0.77047979 0.69143804 1.0401872 0.57981414 -10.209856 0 863900 -10.209865 -10.209865 -0.19503746 0.30446818 -0.10383067 -0.7857499 -10.209865 0 864000 -10.209867 -10.209867 -0.39673773 -0.47891016 -0.42886368 -0.28243935 -10.209867 0 864100 -10.209872 -10.209872 0.052144974 0.037160356 -0.0093766728 0.12865124 -10.209872 0 864200 -10.209872 -10.209872 0.0084528812 -0.0011816065 -0.0007380786 0.027278329 -10.209872 0 864300 -10.209872 -10.209872 -0.0035699907 -0.018790941 0.019152422 -0.011071454 -10.209872 0 864400 -10.209872 -10.209872 -0.0025267843 -0.0027857603 -0.0054782773 0.00068368465 -10.209872 0 864500 -10.209872 -10.209872 -0.00076111031 0.0010192265 2.7874526e-05 -0.003330432 -10.209872 0 864600 -10.209872 -10.209872 0.0028626557 0.001724991 0.0048930778 0.0019698983 -10.209872 0 864688 -10.209872 -10.209872 0.001052139 0.00079027764 0.0016717421 0.00069439739 -10.209872 0 Loop time of 19.5182 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2095463682 -10.2098720164 -10.2098720164 Force two-norm initial, final = 0.0685219 5.22966e-06 Force max component initial, final = 0.0670496 4.38624e-06 Final line search alpha, max atom move = 1 4.38624e-06 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 97.94 Neigh | 0.019864 | 0.019864 | 0.019864 | 0.0 | 0.10 Comm | 0.099726 | 0.099726 | 0.099726 | 0.0 | 0.51 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.2809 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138963 ave 138963 max 138963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138963 Ave neighs/atom = 1197.96 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864688 -10.214444 -10.214444 -9.4769964 1.4971284 -0.047497499 -29.88062 -10.214444 0 864700 -10.214809 -10.214809 -0.7252975 -1.8968936 -1.6561614 1.3771625 -10.214809 0 864800 -10.214898 -10.214898 0.11065037 0.11697037 0.11743587 0.097544864 -10.214898 0 864900 -10.2149 -10.2149 0.0050739358 0.011337292 0.00097156119 0.0029129541 -10.2149 0 865000 -10.2149 -10.2149 -0.006673731 -0.010139476 -0.0037469958 -0.0061347207 -10.2149 0 865100 -10.2149 -10.2149 7.7450363e-05 0.0012320884 0.00063264758 -0.0016323849 -10.2149 0 865200 -10.2149 -10.2149 -0.0021090261 -0.0016105904 -0.0014124731 -0.0033040147 -10.2149 0 865300 -10.2149 -10.2149 8.5377128e-05 -0.00054434063 -0.00028858923 0.0010890612 -10.2149 0 865400 -10.2149 -10.2149 -0.00011134428 4.4770052e-06 -9.8082116e-05 -0.00024042774 -10.2149 0 865409 -10.2149 -10.2149 -8.5601686e-07 -6.0363554e-05 1.2253736e-05 4.5541767e-05 -10.2149 0 Loop time of 14.5946 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2144436725 -10.2148996593 -10.2148996593 Force two-norm initial, final = 0.0800988 4.06814e-07 Force max component initial, final = 0.078396 1.58291e-07 Final line search alpha, max atom move = 0.5 7.91456e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.263 | 14.263 | 14.263 | 0.0 | 97.73 Neigh | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.30 Comm | 0.075931 | 0.075931 | 0.075931 | 0.0 | 0.52 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.01 Other | | 0.2103 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138847 ave 138847 max 138847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138847 Ave neighs/atom = 1196.96 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 : 865409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865409 -10.220232 -10.220232 -10.940431 1.183997 0.032924185 -34.038215 -10.220232 0 865500 -10.220831 -10.220831 0.76631562 1.1974561 0.094134205 1.0073566 -10.220831 0 865600 -10.220837 -10.220837 -0.00095343476 0.11495323 -0.070652775 -0.047160764 -10.220837 0 865700 -10.220837 -10.220837 0.020374508 0.17071015 -0.061785854 -0.047800774 -10.220837 0 865800 -10.220838 -10.220838 0.00031434707 0.069697591 0.040796424 -0.10955097 -10.220838 0 865900 -10.220838 -10.220838 0.0402619 0.04691378 0.05534299 0.018528931 -10.220838 0 866000 -10.220838 -10.220838 -8.7133752e-05 0.00014399118 -0.00041504425 9.6518101e-06 -10.220838 0 866100 -10.220838 -10.220838 -0.00061631972 -0.001379956 7.8297081e-05 -0.00054730027 -10.220838 0 866200 -10.220838 -10.220838 -3.7177414e-05 -2.4173588e-05 1.8684827e-05 -0.00010604348 -10.220838 0 866300 -10.220838 -10.220838 -0.0001248222 -0.00014666452 -0.00018037133 -4.7430757e-05 -10.220838 0 866400 -10.220838 -10.220838 6.2304118e-06 3.5799761e-06 -8.4127681e-06 2.3524027e-05 -10.220838 0 866483 -10.220838 -10.220838 -2.4778146e-08 3.4947527e-07 -3.4727648e-07 -7.6533232e-08 -10.220838 0 Loop time of 21.4219 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2202323275 -10.2208377798 -10.2208377798 Force two-norm initial, final = 0.0911848 1.51008e-09 Force max component initial, final = 0.089263 9.15935e-10 Final line search alpha, max atom move = 1 9.15935e-10 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.94 | 20.94 | 20.94 | 0.0 | 97.75 Neigh | 0.062479 | 0.062479 | 0.062479 | 0.0 | 0.29 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.52 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.01 Other | | 0.3063 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 1196.72 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 : 866483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866483 -10.226923 -10.226923 -12.338369 0.62182036 0.20542068 -37.842347 -10.226923 0 866500 -10.227584 -10.227584 -3.3869163 -4.769931 -5.5044143 0.11359643 -10.227584 0 866600 -10.227685 -10.227685 0.0051674548 -0.2524051 0.4709673 -0.20305984 -10.227685 0 866700 -10.227689 -10.227689 0.011494019 -0.0049248458 0.020224461 0.019182442 -10.227689 0 866800 -10.227689 -10.227689 0.00047548696 -0.0047851593 0.00034459756 0.0058670226 -10.227689 0 866900 -10.227689 -10.227689 -0.00049014141 -0.0018393255 0.0027484963 -0.002379595 -10.227689 0 867000 -10.227689 -10.227689 0.00076328698 0.0024826803 0.0021817115 -0.0023745308 -10.227689 0 867074 -10.227689 -10.227689 0.00032844957 0.00015670554 8.7100065e-05 0.0007415431 -10.227689 0 Loop time of 11.8958 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2269227514 -10.2276885408 -10.2276885408 Force two-norm initial, final = 0.101329 2.02999e-06 Force max component initial, final = 0.0991873 1.94369e-06 Final line search alpha, max atom move = 1 1.94369e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.597 | 11.597 | 11.597 | 0.0 | 97.49 Neigh | 0.062044 | 0.062044 | 0.062044 | 0.0 | 0.52 Comm | 0.063377 | 0.063377 | 0.063377 | 0.0 | 0.53 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.1719 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138896 ave 138896 max 138896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138896 Ave neighs/atom = 1197.38 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 : 867074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867074 -10.234468 -10.234468 -13.553108 -0.29157334 0.5325778 -40.900329 -10.234468 0 867100 -10.235296 -10.235296 4.3560068 0.11914266 5.5111882 7.4376894 -10.235296 0 867200 -10.235385 -10.235385 0.13252114 0.056331011 0.0032071965 0.33802521 -10.235385 0 867300 -10.235386 -10.235386 -0.0013737482 0.01921353 0.0079590588 -0.031293833 -10.235386 0 867400 -10.235386 -10.235386 0.025745846 0.035264982 0.024671606 0.01730095 -10.235386 0 867500 -10.235386 -10.235386 0.0031623458 -0.0024680871 0.010507822 0.0014473029 -10.235386 0 867600 -10.235386 -10.235386 0.0016603736 0.0021674997 0.0013027077 0.0015109134 -10.235386 0 867700 -10.235386 -10.235386 0.0020358705 0.002755461 -0.00011024504 0.0034623954 -10.235386 0 867800 -10.235386 -10.235386 -0.00018021512 0.00027652442 -0.00050206198 -0.0003151078 -10.235386 0 867817 -10.235386 -10.235386 -8.4108908e-05 0.00019268703 -0.00040880712 -3.6206633e-05 -10.235386 0 Loop time of 14.9567 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2344681249 -10.2353862765 -10.2353862765 Force two-norm initial, final = 0.109522 1.43953e-06 Force max component initial, final = 0.107141 1.0703e-06 Final line search alpha, max atom move = 1 1.0703e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 97.49 Neigh | 0.079595 | 0.079595 | 0.079595 | 0.0 | 0.53 Comm | 0.079797 | 0.079797 | 0.079797 | 0.0 | 0.53 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.214 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138987 ave 138987 max 138987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138987 Ave neighs/atom = 1198.16 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 : 867817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867817 -10.242709 -10.242709 -14.452917 -1.6230876 1.0829728 -42.818636 -10.242709 0 867900 -10.243726 -10.243726 -0.12628066 -0.016037174 0.18492544 -0.54773025 -10.243726 0 868000 -10.243736 -10.243736 -0.1034198 0.24787828 -0.5108426 -0.047295087 -10.243736 0 868100 -10.243737 -10.243737 0.3876175 0.031499936 0.36570837 0.76564418 -10.243737 0 868200 -10.243739 -10.243739 0.20504881 0.19097644 0.38639655 0.037773447 -10.243739 0 868300 -10.243739 -10.243739 -0.0082985784 -0.0097672022 0.0031141166 -0.01824265 -10.243739 0 868400 -10.243739 -10.243739 -0.014900933 -0.0066232152 -0.015505917 -0.022573668 -10.243739 0 868500 -10.243739 -10.243739 -0.0027250736 -0.0028839996 -0.0028848912 -0.0024063299 -10.243739 0 868600 -10.243739 -10.243739 -4.1149451e-05 -6.269605e-05 -6.7187718e-05 6.435416e-06 -10.243739 0 868700 -10.243739 -10.243739 7.8618128e-05 8.976451e-05 9.1661512e-05 5.4428361e-05 -10.243739 0 868800 -10.243739 -10.243739 -6.4608564e-05 -5.2515809e-05 -4.9708372e-05 -9.1601511e-05 -10.243739 0 868882 -10.243739 -10.243739 -1.3045269e-08 2.8373029e-06 -8.3854482e-07 -2.0378939e-06 -10.243739 0 Loop time of 21.7314 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2427090221 -10.2437387042 -10.2437387042 Force two-norm initial, final = 0.114768 1.35426e-08 Force max component initial, final = 0.112097 7.42231e-09 Final line search alpha, max atom move = 0.5 3.71116e-09 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.192 | 21.192 | 21.192 | 0.0 | 97.52 Neigh | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.51 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.53 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.3117 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 868882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868882 -10.251297 -10.251297 -14.721206 -3.372104 1.9796842 -42.7712 -10.251297 0 868900 -10.252182 -10.252182 -0.72668166 -0.39264022 -1.1553078 -0.63209692 -10.252182 0 869000 -10.252342 -10.252342 0.13486151 1.2557451 -0.0052722659 -0.84588832 -10.252342 0 869100 -10.252346 -10.252346 -0.039570147 -0.025132026 0.076925368 -0.17050378 -10.252346 0 869200 -10.252346 -10.252346 0.0066552793 -0.0032832995 0.021788029 0.0014611086 -10.252346 0 869300 -10.252346 -10.252346 -0.0019173444 -0.0010172754 -0.0026385153 -0.0020962423 -10.252346 0 869400 -10.252346 -10.252346 -0.0017802074 -0.0029261936 -0.0011634745 -0.001250954 -10.252346 0 869419 -10.252346 -10.252346 -0.0016733124 -0.0013340627 -0.00082050685 -0.0028653675 -10.252346 0 Loop time of 10.6573 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2512968988 -10.2523457544 -10.2523457544 Force two-norm initial, final = 0.114999 8.63344e-06 Force max component initial, final = 0.111902 7.49733e-06 Final line search alpha, max atom move = 1 7.49733e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 97.18 Neigh | 0.089203 | 0.089203 | 0.089203 | 0.0 | 0.84 Comm | 0.05844 | 0.05844 | 0.05844 | 0.0 | 0.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.152 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139232 ave 139232 max 139232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139232 Ave neighs/atom = 1200.28 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 : 869419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869419 -10.259612 -10.259612 -13.956454 -5.4759806 3.3315733 -39.724955 -10.259612 0 869500 -10.260522 -10.260522 -0.24890731 -0.44489403 0.40031432 -0.70214224 -10.260522 0 869600 -10.260529 -10.260529 -0.16889686 -0.38491714 0.027846777 -0.14962022 -10.260529 0 869700 -10.260531 -10.260531 -0.025060187 0.10482405 0.1060272 -0.28603181 -10.260531 0 869800 -10.260532 -10.260532 -0.08679558 -0.21804525 0.089366721 -0.13170821 -10.260532 0 869900 -10.260533 -10.260533 -0.016739339 -0.0069368013 -0.032163891 -0.011117326 -10.260533 0 870000 -10.260533 -10.260533 -0.019190102 0.015439192 -0.061485273 -0.011524225 -10.260533 0 870100 -10.260533 -10.260533 -0.004778592 -0.0030814014 -0.0073812646 -0.0038731099 -10.260533 0 870200 -10.260533 -10.260533 0.00011136129 0.00010141189 0.00012220812 0.00011046384 -10.260533 0 870300 -10.260533 -10.260533 9.7989813e-06 -3.9894296e-05 6.0329281e-05 8.9619589e-06 -10.260533 0 870354 -10.260533 -10.260533 2.6377224e-06 1.1286582e-06 2.6216307e-06 4.1628784e-06 -10.260533 0 Loop time of 19.0005 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.259612081 -10.2605326377 -10.2605326377 Force two-norm initial, final = 0.107727 1.57395e-08 Force max component initial, final = 0.103868 1.08858e-08 Final line search alpha, max atom move = 1 1.08858e-08 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 97.59 Neigh | 0.084595 | 0.084595 | 0.084595 | 0.0 | 0.45 Comm | 0.099834 | 0.099834 | 0.099834 | 0.0 | 0.53 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.2718 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139379 ave 139379 max 139379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139379 Ave neighs/atom = 1201.54 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 : 870354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870354 -10.26674 -10.26674 -11.800878 -7.6738197 5.1822885 -32.911103 -10.26674 0 870400 -10.26734 -10.26734 0.55166393 0.30979423 -0.31054768 1.6557452 -10.26734 0 870500 -10.267374 -10.267374 0.070458049 0.22213608 0.084539331 -0.095301263 -10.267374 0 870600 -10.267375 -10.267375 0.10907699 0.096842133 0.066576966 0.16381188 -10.267375 0 870700 -10.267376 -10.267376 0.13222173 0.13070217 0.15985662 0.10610641 -10.267376 0 870800 -10.267376 -10.267376 0.0006510944 0.0007850658 -0.0043324437 0.0055006611 -10.267376 0 870900 -10.267376 -10.267376 2.074191e-05 4.8576969e-05 0.00011260015 -9.8951386e-05 -10.267376 0 871000 -10.267376 -10.267376 -1.7309909e-06 -2.4529947e-06 -3.2710748e-06 5.3109663e-07 -10.267376 0 871060 -10.267376 -10.267376 1.4564285e-10 4.0705395e-08 -5.478691e-08 1.4518444e-08 -10.267376 0 Loop time of 14.1791 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2667396436 -10.26737649 -10.26737649 Force two-norm initial, final = 0.0914522 3.48777e-09 Force max component initial, final = 0.0860039 8.87663e-10 Final line search alpha, max atom move = 0.5 4.43832e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 97.60 Neigh | 0.062627 | 0.062627 | 0.062627 | 0.0 | 0.44 Comm | 0.074478 | 0.074478 | 0.074478 | 0.0 | 0.53 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.2026 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139452 ave 139452 max 139452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139452 Ave neighs/atom = 1202.17 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 : 871060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871060 -10.271665 -10.271665 -8.0917985 -9.5634348 7.4161544 -22.128115 -10.271665 0 871100 -10.271935 -10.271935 -0.38886257 0.30549909 -2.0413651 0.56927834 -10.271935 0 871200 -10.271953 -10.271953 -0.55507358 -0.87817153 -1.5459324 0.75888324 -10.271953 0 871300 -10.271957 -10.271957 -0.1004594 -0.21545556 0.041040057 -0.1269627 -10.271957 0 871400 -10.271957 -10.271957 0.00034814607 0.21629824 -0.18145515 -0.033798657 -10.271957 0 871500 -10.271957 -10.271957 0.003437875 0.0021288456 -0.0027965295 0.010981309 -10.271957 0 871600 -10.271957 -10.271957 -0.0082730806 -0.0097531535 -0.013348042 -0.0017180466 -10.271957 0 871700 -10.271957 -10.271957 1.8312521e-05 6.4567816e-06 -4.1805714e-06 5.2661352e-05 -10.271957 0 871766 -10.271957 -10.271957 -6.2744893e-08 -7.3194507e-07 2.5080922e-07 2.9290116e-07 -10.271957 0 Loop time of 14.1671 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2716645102 -10.2719574606 -10.2719574606 Force two-norm initial, final = 0.0672369 2.59221e-08 Force max component initial, final = 0.0578002 6.12725e-09 Final line search alpha, max atom move = 0.5 3.06363e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 97.75 Neigh | 0.040652 | 0.040652 | 0.040652 | 0.0 | 0.29 Comm | 0.073734 | 0.073734 | 0.073734 | 0.0 | 0.52 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.01 Other | | 0.2034 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139560 ave 139560 max 139560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139560 Ave neighs/atom = 1203.1 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 : 871766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871766 -10.273728 -10.273728 -3.3186566 -10.607193 9.5818556 -8.9306325 -10.273728 0 871800 -10.273783 -10.273783 -0.13055811 -0.25719993 -0.21328433 0.078809926 -10.273783 0 871900 -10.273786 -10.273786 -0.13515801 -0.32024686 0.16110375 -0.24633092 -10.273786 0 872000 -10.273787 -10.273787 -0.10586187 -0.10015525 -0.045095634 -0.17233474 -10.273787 0 872100 -10.273788 -10.273788 -0.0030923486 0.0030822197 -0.043735761 0.031376496 -10.273788 0 872200 -10.273788 -10.273788 -0.0033840968 -0.016146171 -0.022004842 0.027998722 -10.273788 0 872300 -10.273788 -10.273788 -0.0067304237 -0.0051765967 -0.00011623426 -0.01489844 -10.273788 0 872400 -10.273788 -10.273788 5.1893278e-05 -0.00036046171 0.00024672973 0.00026941182 -10.273788 0 872500 -10.273788 -10.273788 3.1982486e-05 4.7843604e-05 4.6822501e-05 1.2813537e-06 -10.273788 0 872600 -10.273788 -10.273788 8.2683284e-06 5.6306523e-06 4.6489174e-06 1.4525416e-05 -10.273788 0 872644 -10.273788 -10.273788 2.5242174e-05 1.2677119e-05 1.1063604e-05 5.19858e-05 -10.273788 0 Loop time of 17.7025 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2737281672 -10.2737878629 -10.2737878629 Force two-norm initial, final = 0.0444061 1.43769e-07 Force max component initial, final = 0.027699 1.35757e-07 Final line search alpha, max atom move = 1 1.35757e-07 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.349 | 17.349 | 17.349 | 0.0 | 98.00 Neigh | 0.0082052 | 0.0082052 | 0.0082052 | 0.0 | 0.05 Comm | 0.090314 | 0.090314 | 0.090314 | 0.0 | 0.51 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.2539 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139592 ave 139592 max 139592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139592 Ave neighs/atom = 1203.38 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872644 -10.273067 -10.273067 1.3366728 -10.623336 11.001393 3.6319619 -10.273067 0 872700 -10.273087 -10.273087 0.043572447 -0.077510506 0.018328526 0.18989932 -10.273087 0 872800 -10.273087 -10.273087 -0.10447161 -0.11551149 -0.14621143 -0.0516919 -10.273087 0 872900 -10.273087 -10.273087 -0.0029030777 -0.098273048 0.031459891 0.058103924 -10.273087 0 873000 -10.273087 -10.273087 0.047841033 0.17456923 0.080235187 -0.11128131 -10.273087 0 873100 -10.273087 -10.273087 0.0062897897 0.0077291111 0.0027595034 0.0083807545 -10.273087 0 873200 -10.273087 -10.273087 -4.9761845e-06 8.1751673e-05 -1.0834944e-05 -8.5845283e-05 -10.273087 0 873300 -10.273087 -10.273087 -1.2787817e-06 -1.2286817e-06 -2.3767083e-06 -2.309551e-07 -10.273087 0 873340 -10.273087 -10.273087 1.5713966e-07 1.8417276e-07 1.8661475e-06 -1.5789013e-06 -10.273087 0 Loop time of 14.2502 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2730672165 -10.2730871936 -10.2730871936 Force two-norm initial, final = 0.0411488 6.82792e-09 Force max component initial, final = 0.0287252 4.87154e-09 Final line search alpha, max atom move = 1 4.87154e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.964 | 13.964 | 13.964 | 0.0 | 97.99 Neigh | 0.010791 | 0.010791 | 0.010791 | 0.0 | 0.08 Comm | 0.071135 | 0.071135 | 0.071135 | 0.0 | 0.50 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.2027 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139798 ave 139798 max 139798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139798 Ave neighs/atom = 1205.16 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 : 873340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873340 -10.270521 -10.270521 4.8470784 -9.6988958 11.335041 12.90509 -10.270521 0 873400 -10.270614 -10.270614 -0.37460696 -0.24935933 -0.40238812 -0.47207342 -10.270614 0 873500 -10.270615 -10.270615 -0.04372193 -0.02450595 -0.038102845 -0.068556996 -10.270615 0 873600 -10.270615 -10.270615 -0.0098099786 -0.0064271901 0.023119564 -0.046122309 -10.270615 0 873700 -10.270615 -10.270615 0.0013102028 0.0021971642 0.0035927886 -0.0018593444 -10.270615 0 873800 -10.270615 -10.270615 0.0017041184 0.0028071533 0.004436313 -0.0021311111 -10.270615 0 873900 -10.270615 -10.270615 -1.5527547e-06 4.2924498e-06 1.5078561e-05 -2.4029275e-05 -10.270615 0 873992 -10.270615 -10.270615 -1.4912076e-06 -1.0373081e-06 -1.4452242e-06 -1.9910904e-06 -10.270615 0 Loop time of 13.2128 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2705213399 -10.270615312 -10.270615312 Force two-norm initial, final = 0.052112 8.57428e-09 Force max component initial, final = 0.0336972 5.19879e-09 Final line search alpha, max atom move = 1 5.19879e-09 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 97.91 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 0.14 Comm | 0.067383 | 0.067383 | 0.067383 | 0.0 | 0.51 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.1891 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 1197.5 Neighbor list builds = 8 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873992 -10.267101 -10.267101 6.6697657 -8.3121623 10.613746 17.707713 -10.267101 0 874000 -10.267215 -10.267215 -0.35275694 0.46624954 -1.4908122 -0.03370811 -10.267215 0 874100 -10.267263 -10.267263 0.21873237 0.25293135 0.077054274 0.3262115 -10.267263 0 874200 -10.267263 -10.267263 -0.052987766 -0.062197001 -0.072052328 -0.024713969 -10.267263 0 874300 -10.267263 -10.267263 0.0081174126 0.0027884971 0.009312786 0.012250955 -10.267263 0 874347 -10.267263 -10.267263 9.6356519e-07 -4.2454563e-06 3.8064917e-06 3.3296601e-06 -10.267263 0 Loop time of 7.18487 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2671005081 -10.267263176 -10.267263176 Force two-norm initial, final = 0.0591025 8.75374e-07 Force max component initial, final = 0.0462445 2.08867e-07 Final line search alpha, max atom move = 0.5 1.04433e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0332 | 7.0332 | 7.0332 | 0.0 | 97.89 Neigh | 0.011861 | 0.011861 | 0.011861 | 0.0 | 0.17 Comm | 0.03644 | 0.03644 | 0.03644 | 0.0 | 0.51 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Other | | 0.1027 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139810 ave 139810 max 139810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139810 Ave neighs/atom = 1205.26 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874347 -10.263585 -10.263585 7.0621305 -6.7461968 9.1984288 18.734159 -10.263585 0 874400 -10.263757 -10.263757 -0.5195371 -2.4194994 1.4453087 -0.58442058 -10.263757 0 874500 -10.263761 -10.263761 0.16604148 0.11935205 0.11401193 0.26476045 -10.263761 0 874600 -10.263761 -10.263761 -0.026268853 -0.044940299 0.019015025 -0.052881287 -10.263761 0 874700 -10.263761 -10.263761 -0.012986868 0.02750645 -0.091991367 0.025524314 -10.263761 0 874800 -10.263761 -10.263761 0.00038925638 0.00027302929 0.00013676462 0.00075797522 -10.263761 0 874900 -10.263761 -10.263761 0.00034242336 -0.00052239534 -0.00014774214 0.0016974076 -10.263761 0 875000 -10.263761 -10.263761 -2.9219799e-07 -2.2101612e-06 -6.467285e-07 1.9802958e-06 -10.263761 0 875100 -10.263761 -10.263761 1.8626671e-07 1.9888982e-07 7.676043e-08 2.8314988e-07 -10.263761 0 875200 -10.263761 -10.263761 -1.4616832e-07 -1.6525387e-07 -6.3386323e-08 -2.0986476e-07 -10.263761 0 875300 -10.263761 -10.263761 5.2295177e-08 2.4562871e-08 7.7240697e-08 5.5081965e-08 -10.263761 0 875308 -10.263761 -10.263761 1.7209387e-08 -3.7543587e-08 -6.2517461e-09 9.5423494e-08 -10.263761 0 Loop time of 19.6561 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 = -10.2635849644 -10.2637611324 -10.2637611324 Force two-norm initial, final = 0.0583838 2.69273e-10 Force max component initial, final = 0.0489354 2.49242e-10 Final line search alpha, max atom move = 1 2.49242e-10 Iterations, force evaluations = 961 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 97.94 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.12 Comm | 0.099627 | 0.099627 | 0.099627 | 0.0 | 0.51 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.01 Other | | 0.2813 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139753 ave 139753 max 139753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139753 Ave neighs/atom = 1204.77 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 : 875308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875308 -10.260458 -10.260458 6.3980561 -5.1882045 7.4183845 16.963988 -10.260458 0 875400 -10.260599 -10.260599 0.076251448 0.11510148 0.10175484 0.011898025 -10.260599 0 875500 -10.2606 -10.2606 0.038343606 0.11383899 -0.0025057602 0.0036975858 -10.2606 0 875600 -10.260601 -10.260601 0.0048785566 -0.0062015912 -0.047448684 0.068285945 -10.260601 0 875700 -10.260601 -10.260601 0.058501377 0.015558919 0.15932906 0.0006161535 -10.260601 0 875800 -10.260601 -10.260601 0.020679246 0.026716248 0.01759961 0.017721881 -10.260601 0 875900 -10.260601 -10.260601 0.011985352 0.01858457 0.0032327863 0.0141387 -10.260601 0 876000 -10.260601 -10.260601 0.0012110097 -0.0039393654 0.0054422779 0.0021301166 -10.260601 0 876100 -10.260601 -10.260601 0.00017892712 0.00020465409 0.00055869366 -0.00022656637 -10.260601 0 876200 -10.260601 -10.260601 1.736144e-07 2.581658e-10 2.5640599e-07 2.6417904e-07 -10.260601 0 876221 -10.260601 -10.260601 -1.3865913e-08 -2.4908544e-08 -2.0034676e-08 3.3454794e-09 -10.260601 0 Loop time of 18.3835 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2604576542 -10.260601177 -10.260601177 Force two-norm initial, final = 0.0512479 9.8496e-11 Force max component initial, final = 0.0443215 6.50984e-11 Final line search alpha, max atom move = 0.5 3.25492e-11 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 97.87 Neigh | 0.034505 | 0.034505 | 0.034505 | 0.0 | 0.19 Comm | 0.094106 | 0.094106 | 0.094106 | 0.0 | 0.51 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.2622 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139716 ave 139716 max 139716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139716 Ave neighs/atom = 1204.45 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 : 876221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876221 -10.257985 -10.257985 5.1197064 -3.7415469 5.5189838 13.581682 -10.257985 0 876300 -10.258075 -10.258075 0.72359094 0.68407558 0.73536668 0.75133057 -10.258075 0 876400 -10.258077 -10.258077 -0.031700514 -0.090968749 0.05380545 -0.057938243 -10.258077 0 876500 -10.258077 -10.258077 0.021853966 0.043898242 -0.0039499266 0.025613582 -10.258077 0 876600 -10.258077 -10.258077 0.0075596037 0.030544732 -0.00075949648 -0.0071064249 -10.258077 0 876700 -10.258077 -10.258077 0.0020921931 0.0016131259 0.0031834289 0.0014800243 -10.258077 0 876800 -10.258077 -10.258077 0.00014884418 0.0003797656 6.7052176e-05 -2.852407e-07 -10.258077 0 876900 -10.258077 -10.258077 5.8662466e-06 1.3005593e-05 5.2483719e-06 -6.5522482e-07 -10.258077 0 876927 -10.258077 -10.258077 -3.7776503e-10 -1.085577e-08 -4.552773e-08 5.5250206e-08 -10.258077 0 Loop time of 14.2131 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2579846074 -10.2580767027 -10.2580767027 Force two-norm initial, final = 0.0403528 7.86543e-09 Force max component initial, final = 0.035492 1.41692e-09 Final line search alpha, max atom move = 0.5 7.08458e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 97.93 Neigh | 0.016247 | 0.016247 | 0.016247 | 0.0 | 0.11 Comm | 0.072551 | 0.072551 | 0.072551 | 0.0 | 0.51 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.2042 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139692 ave 139692 max 139692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139692 Ave neighs/atom = 1204.24 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 : 876927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876927 -10.256304 -10.256304 3.5029825 -2.3840099 3.6051197 9.2878378 -10.256304 0 877000 -10.256348 -10.256348 0.033980117 0.037287984 0.026099879 0.038552488 -10.256348 0 877100 -10.256348 -10.256348 0.056769301 0.032814939 0.094137239 0.043355724 -10.256348 0 877200 -10.256348 -10.256348 0.0070282924 -0.024602629 0.024381221 0.021306286 -10.256348 0 877300 -10.256348 -10.256348 -0.019763256 -0.021364615 -0.0082624664 -0.029662687 -10.256348 0 877400 -10.256348 -10.256348 -0.0069785394 -0.010582461 -0.017914818 0.0075616606 -10.256348 0 877500 -10.256348 -10.256348 0.0065699842 -0.007233778 0.0081858321 0.018757899 -10.256348 0 877600 -10.256348 -10.256348 0.0086254001 0.011891037 0.0066604969 0.0073246668 -10.256348 0 877700 -10.256348 -10.256348 0.0029341192 0.0029879445 0.0072325607 -0.0014181477 -10.256348 0 877800 -10.256348 -10.256348 -0.0010459973 0.00049604547 0.0040061804 -0.0076402179 -10.256348 0 877900 -10.256348 -10.256348 -0.0024057769 -0.0011535251 -0.0018351108 -0.0042286947 -10.256348 0 878000 -10.256348 -10.256348 -6.3572828e-06 -6.0340261e-05 0.00011121758 -6.9949163e-05 -10.256348 0 878079 -10.256348 -10.256348 9.0798186e-06 4.1764617e-05 2.0745572e-05 -3.5270734e-05 -10.256348 0 Loop time of 23.2561 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.256304473 -10.2563482091 -10.2563482091 Force two-norm initial, final = 0.0273373 1.53201e-07 Force max component initial, final = 0.0242754 1.09176e-07 Final line search alpha, max atom move = 1 1.09176e-07 Iterations, force evaluations = 1152 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.789 | 22.789 | 22.789 | 0.0 | 97.99 Neigh | 0.01325 | 0.01325 | 0.01325 | 0.0 | 0.06 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.51 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.01 Other | | 0.3343 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139647 ave 139647 max 139647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139647 Ave neighs/atom = 1203.85 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878079 -10.255484 -10.255484 1.7115632 -1.1398999 1.7316688 4.5429208 -10.255484 0 878100 -10.255494 -10.255494 0.47132976 1.1840128 0.31975355 -0.089777124 -10.255494 0 878200 -10.255495 -10.255495 0.040672686 0.013310224 0.092941613 0.01576622 -10.255495 0 878300 -10.255496 -10.255496 0.0016616448 -0.057848587 0.019983284 0.042850238 -10.255496 0 878400 -10.255496 -10.255496 -0.017275467 -0.034853362 -0.010198471 -0.0067745664 -10.255496 0 878500 -10.255496 -10.255496 -0.00076393814 -0.00035900558 -0.0013904607 -0.00054234813 -10.255496 0 878600 -10.255496 -10.255496 -0.00029753248 -5.0310323e-05 4.0430976e-05 -0.0008827181 -10.255496 0 878700 -10.255496 -10.255496 -0.00025593892 -0.00019334345 -0.0004771245 -9.7348807e-05 -10.255496 0 878706 -10.255496 -10.255496 -0.00020397169 -0.00040885648 -0.0002777035 7.4644917e-05 -10.255496 0 Loop time of 12.5561 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2554842582 -10.2554955968 -10.2554955968 Force two-norm initial, final = 0.0133479 1.43387e-06 Force max component initial, final = 0.0118751 1.06883e-06 Final line search alpha, max atom move = 1 1.06883e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.301 | 12.301 | 12.301 | 0.0 | 97.97 Neigh | 0.0094147 | 0.0094147 | 0.0094147 | 0.0 | 0.07 Comm | 0.063771 | 0.063771 | 0.063771 | 0.0 | 0.51 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.1805 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139601 ave 139601 max 139601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139601 Ave neighs/atom = 1203.46 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878706 -10.255549 -10.255549 -0.093542696 0.081475126 -0.077024354 -0.28507886 -10.255549 0 878800 -10.25555 -10.25555 -0.042182863 -0.01557466 -0.033118491 -0.077855439 -10.25555 0 878900 -10.25555 -10.25555 -0.00051718412 0.016778837 -0.014623959 -0.0037064304 -10.25555 0 879000 -10.25555 -10.25555 -0.00017596646 0.0020914479 -0.0022322896 -0.00038705775 -10.25555 0 879098 -10.25555 -10.25555 -6.4859828e-05 -9.1173663e-05 -3.0294963e-06 -0.00010037632 -10.25555 0 Loop time of 7.85332 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2555491958 -10.2555501737 -10.2555501737 Force two-norm initial, final = 0.00113784 1.01709e-06 Force max component initial, final = 0.000745237 2.62398e-07 Final line search alpha, max atom move = 0.5 1.31199e-07 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7017 | 7.7017 | 7.7017 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039398 | 0.039398 | 0.039398 | 0.0 | 0.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.01 Other | | 0.1115 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139609 ave 139609 max 139609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139609 Ave neighs/atom = 1203.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879098 -10.256496 -10.256496 -1.8478849 1.2585465 -1.8434936 -4.9587076 -10.256496 0 879100 -10.256497 -10.256497 -0.50399621 -0.74467777 -0.64761864 -0.11969224 -10.256497 0 879200 -10.25651 -10.25651 0.009927054 0.057733748 0.043043122 -0.070995708 -10.25651 0 879300 -10.25651 -10.25651 0.036661804 -0.0054490511 0.062873218 0.052561244 -10.25651 0 879400 -10.25651 -10.25651 0.033723599 0.079211787 0.0064488762 0.015510133 -10.25651 0 879500 -10.25651 -10.25651 -0.009595402 0.003182653 0.0046602752 -0.036629134 -10.25651 0 879600 -10.25651 -10.25651 0.0069256279 0.015918349 0.011614222 -0.006755687 -10.25651 0 879700 -10.25651 -10.25651 0.0011880143 0.0010882695 0.0010359631 0.0014398101 -10.25651 0 879800 -10.25651 -10.25651 -6.3581538e-06 2.0156731e-07 2.2919732e-06 -2.1568002e-05 -10.25651 0 879802 -10.25651 -10.25651 3.3815864e-06 -9.7791275e-06 -1.1092194e-05 3.1016081e-05 -10.25651 0 Loop time of 14.1605 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2564964039 -10.2565101361 -10.2565101361 Force two-norm initial, final = 0.0145303 1.13145e-07 Force max component initial, final = 0.0129627 8.1081e-08 Final line search alpha, max atom move = 0.5 4.05405e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 97.97 Neigh | 0.0098562 | 0.0098562 | 0.0098562 | 0.0 | 0.07 Comm | 0.07246 | 0.07246 | 0.07246 | 0.0 | 0.51 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.01 Other | | 0.2043 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139652 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 1203.9 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879802 -10.258293 -10.258293 -3.4586915 2.5118167 -3.5811961 -9.3066951 -10.258293 0 879900 -10.258339 -10.258339 -0.11736733 -0.5493186 0.47216749 -0.27495087 -10.258339 0 880000 -10.25834 -10.25834 -0.062475259 -0.13666171 0.04722014 -0.097984206 -10.25834 0 880100 -10.25834 -10.25834 -0.0099905422 -0.042598931 0.014207675 -0.001580371 -10.25834 0 880200 -10.25834 -10.25834 0.0047504151 0.0053843917 -0.010280495 0.019147348 -10.25834 0 880300 -10.25834 -10.25834 0.00025302102 0.00028165803 0.00027833409 0.00019907093 -10.25834 0 880400 -10.25834 -10.25834 0.00011306727 -0.00019480235 0.00021513085 0.00031887331 -10.25834 0 880487 -10.25834 -10.25834 -2.0533602e-05 -2.0190391e-05 -2.4370084e-06 -3.8973406e-05 -10.25834 0 Loop time of 13.7314 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2582928479 -10.2583397868 -10.2583397868 Force two-norm initial, final = 0.0274428 1.16216e-07 Force max component initial, final = 0.0243273 1.01877e-07 Final line search alpha, max atom move = 1 1.01877e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 97.90 Neigh | 0.019567 | 0.019567 | 0.019567 | 0.0 | 0.14 Comm | 0.070497 | 0.070497 | 0.070497 | 0.0 | 0.51 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.01 Other | | 0.1968 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139582 ave 139582 max 139582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139582 Ave neighs/atom = 1203.29 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880487 -10.260859 -10.260859 -4.9204377 3.6653233 -5.2879109 -13.138726 -10.260859 0 880500 -10.260936 -10.260936 -0.12735941 0.12481784 -0.25417124 -0.25272485 -10.260936 0 880600 -10.260952 -10.260952 -0.0015690208 0.0032416574 0.00017747929 -0.0081261991 -10.260952 0 880700 -10.260952 -10.260952 0.019959235 -0.0242742 0.024379639 0.059772267 -10.260952 0 880800 -10.260952 -10.260952 -0.0007113578 -5.3551994e-05 -0.00058425048 -0.0014962709 -10.260952 0 880842 -10.260952 -10.260952 -6.5761287e-08 -2.2296937e-06 3.2878574e-06 -1.2554475e-06 -10.260952 0 Loop time of 7.17891 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2608587085 -10.2609524734 -10.2609524734 Force two-norm initial, final = 0.0390156 1.66564e-07 Force max component initial, final = 0.0343399 3.71269e-08 Final line search alpha, max atom move = 0.5 1.85634e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0193 | 7.0193 | 7.0193 | 0.0 | 97.78 Neigh | 0.018099 | 0.018099 | 0.018099 | 0.0 | 0.25 Comm | 0.037253 | 0.037253 | 0.037253 | 0.0 | 0.52 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.01 Other | | 0.1036 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880842 -10.264035 -10.264035 -5.9724386 4.9445578 -6.9215938 -15.94028 -10.264035 0 880900 -10.264165 -10.264165 1.069377 0.34995269 1.1889888 1.6691894 -10.264165 0 881000 -10.264173 -10.264173 -0.084877769 -0.41578561 -0.11114479 0.27229709 -10.264173 0 881100 -10.264175 -10.264175 0.20916728 0.24430264 0.20182999 0.1813692 -10.264175 0 881200 -10.264175 -10.264175 0.0071260747 0.0081370938 -0.020865604 0.034106734 -10.264175 0 881300 -10.264176 -10.264176 -0.0035733453 0.020424893 -0.039620601 0.0084756721 -10.264176 0 881400 -10.264176 -10.264176 -0.0036480063 -0.0081055139 -0.0094292933 0.0065907882 -10.264176 0 881500 -10.264176 -10.264176 -8.0287671e-05 -0.0026321334 0.0015648695 0.00082640094 -10.264176 0 881600 -10.264176 -10.264176 7.9346988e-06 -0.00016439669 0.00017961174 8.5890402e-06 -10.264176 0 881700 -10.264176 -10.264176 0.00047572965 0.00061226197 0.00027694455 0.00053798243 -10.264176 0 881701 -10.264176 -10.264176 -0.0001127417 0.00034032169 -0.00050637627 -0.00017217054 -10.264176 0 Loop time of 17.3051 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.264034985 -10.264175645 -10.264175645 Force two-norm initial, final = 0.0481523 1.70855e-06 Force max component initial, final = 0.0416548 1.32306e-06 Final line search alpha, max atom move = 1 1.32306e-06 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.95 | 16.95 | 16.95 | 0.0 | 97.95 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 0.11 Comm | 0.087775 | 0.087775 | 0.087775 | 0.0 | 0.51 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.2475 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139597 ave 139597 max 139597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139597 Ave neighs/atom = 1203.42 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881701 -10.267531 -10.267531 -6.4461785 6.3085035 -8.4634816 -17.183557 -10.267531 0 881800 -10.267697 -10.267697 0.1016878 0.48131179 -0.29998826 0.12373989 -10.267697 0 881900 -10.267697 -10.267697 -0.024450583 0.020746137 -0.039880664 -0.054217221 -10.267697 0 882000 -10.267698 -10.267698 0.042921057 0.09474118 -0.0044293814 0.038451371 -10.267698 0 882100 -10.267698 -10.267698 0.012998125 0.016905444 0.012172434 0.0099164975 -10.267698 0 882200 -10.267698 -10.267698 -0.0033404627 -0.0021709812 -0.0042700837 -0.0035803231 -10.267698 0 882300 -10.267698 -10.267698 0.0024821372 0.001943862 0.0024607744 0.0030417751 -10.267698 0 882400 -10.267698 -10.267698 -0.00092883344 -0.0011803277 -0.00051748232 -0.0010886903 -10.267698 0 882407 -10.267698 -10.267698 -1.811836e-06 1.9139783e-06 -1.1084114e-06 -6.2410748e-06 -10.267698 0 Loop time of 14.2501 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2675307826 -10.2676975714 -10.2676975714 Force two-norm initial, final = 0.0536778 3.30016e-07 Force max component initial, final = 0.0448942 5.86443e-08 Final line search alpha, max atom move = 0.5 2.93221e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 97.86 Neigh | 0.025072 | 0.025072 | 0.025072 | 0.0 | 0.18 Comm | 0.073166 | 0.073166 | 0.073166 | 0.0 | 0.51 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.2049 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139594 ave 139594 max 139594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139594 Ave neighs/atom = 1203.4 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 : 882407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882407 -10.27085 -10.27085 -6.0191512 7.7476284 -9.7714742 -16.033608 -10.27085 0 882500 -10.270995 -10.270995 -0.65176675 -0.28242448 -0.51798118 -1.1548946 -10.270995 0 882600 -10.270998 -10.270998 0.0044465134 0.07004235 -0.24668212 0.18997931 -10.270998 0 882700 -10.270998 -10.270998 -0.14435221 -0.13354384 -0.20508908 -0.094423712 -10.270998 0 882800 -10.270999 -10.270999 -0.047701921 -0.029413458 -0.022525192 -0.091167111 -10.270999 0 882900 -10.270999 -10.270999 0.023118058 0.0052530313 0.037709475 0.026391667 -10.270999 0 883000 -10.270999 -10.270999 -0.0012261502 0.00013924863 -0.0018123573 -0.002005342 -10.270999 0 883100 -10.270999 -10.270999 9.3866674e-05 0.00010410678 -3.0140184e-05 0.00020763343 -10.270999 0 883113 -10.270999 -10.270999 -1.9909833e-07 6.2688321e-07 -5.043748e-07 -7.1980341e-07 -10.270999 0 Loop time of 14.3559 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2708504231 -10.270998985 -10.270998985 Force two-norm initial, final = 0.0539242 2.42118e-07 Force max component initial, final = 0.0418804 5.58925e-08 Final line search alpha, max atom move = 0.5 2.79463e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 97.85 Neigh | 0.026481 | 0.026481 | 0.026481 | 0.0 | 0.18 Comm | 0.073817 | 0.073817 | 0.073817 | 0.0 | 0.51 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.2072 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139623 ave 139623 max 139623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139623 Ave neighs/atom = 1203.65 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 : 883113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883113 -10.273243 -10.273243 -4.2575875 9.2273989 -10.618531 -11.38163 -10.273243 0 883200 -10.273322 -10.273322 0.050012567 -0.082224622 0.03913813 0.19312419 -10.273322 0 883300 -10.273323 -10.273323 -0.034709445 0.021172653 0.072574538 -0.19787553 -10.273323 0 883400 -10.273323 -10.273323 0.010091685 0.015043064 0.0026587743 0.012573216 -10.273323 0 883500 -10.273323 -10.273323 -0.0015904676 0.0076389504 -0.011809913 -0.00060044013 -10.273323 0 883600 -10.273323 -10.273323 -9.7579929e-05 -0.00040138265 0.00017698669 -6.8343821e-05 -10.273323 0 883700 -10.273323 -10.273323 4.5154048e-07 2.6494309e-06 -2.4094397e-06 1.1146303e-06 -10.273323 0 883800 -10.273323 -10.273323 3.1415592e-07 -2.2626451e-06 2.825535e-06 3.7957793e-07 -10.273323 0 883819 -10.273323 -10.273323 2.5726903e-10 -2.6737226e-09 3.9156797e-09 -4.7014996e-10 -10.273323 0 Loop time of 14.2522 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2732425154 -10.2733229448 -10.2733229448 Force two-norm initial, final = 0.0477645 1.56852e-10 Force max component initial, final = 0.0297231 3.11403e-11 Final line search alpha, max atom move = 0.5 1.55702e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.962 | 13.962 | 13.962 | 0.0 | 97.97 Neigh | 0.012686 | 0.012686 | 0.012686 | 0.0 | 0.09 Comm | 0.072373 | 0.072373 | 0.072373 | 0.0 | 0.51 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.2036 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139372 ave 139372 max 139372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139372 Ave neighs/atom = 1201.48 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883819 -10.273756 -10.273756 -0.80372184 10.527418 -10.726245 -2.2123393 -10.273756 0 883900 -10.273772 -10.273772 -0.47478091 -0.54538996 -0.35771433 -0.52123844 -10.273772 0 884000 -10.273772 -10.273772 -0.016436249 -0.0088027517 -0.020593629 -0.019912367 -10.273772 0 884100 -10.273772 -10.273772 -0.012070807 -0.0093215236 -0.0080367493 -0.018854148 -10.273772 0 884200 -10.273772 -10.273772 0.00072641056 0.0028614393 -0.0011219273 0.00043971968 -10.273772 0 884300 -10.273772 -10.273772 -1.4751784e-06 -2.2418049e-06 -3.9538613e-06 1.770131e-06 -10.273772 0 884400 -10.273772 -10.273772 1.1693651e-06 1.7349616e-06 9.2419571e-07 8.4893805e-07 -10.273772 0 884486 -10.273772 -10.273772 -9.3435174e-11 1.6778627e-09 -5.9816415e-10 -1.3600041e-09 -10.273772 0 Loop time of 13.4914 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2737562558 -10.2737722633 -10.2737722633 Force two-norm initial, final = 0.0397383 8.32492e-12 Force max component initial, final = 0.0280076 4.37981e-12 Final line search alpha, max atom move = 1 4.37981e-12 Iterations, force evaluations = 667 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06783 | 0.06783 | 0.06783 | 0.0 | 0.50 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.1939 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884486 -10.271546 -10.271546 4.1819657 11.20506 -9.8747783 11.215615 -10.271546 0 884500 -10.271613 -10.271613 2.0065759 -1.7717452 4.4779609 3.313512 -10.271613 0 884600 -10.271626 -10.271626 0.10336948 0.13266942 0.10648006 0.070958965 -10.271626 0 884700 -10.271627 -10.271627 0.13120241 0.11115812 0.074415723 0.20803339 -10.271627 0 884800 -10.271627 -10.271627 0.0014610181 -0.0030602596 -0.0066885779 0.014131892 -10.271627 0 884900 -10.271627 -10.271627 -0.01707773 0.0027926019 -0.032302812 -0.02172298 -10.271627 0 885000 -10.271627 -10.271627 -0.00044899313 -0.00029268308 0.00017124815 -0.0012255444 -10.271627 0 885100 -10.271627 -10.271627 0.00073317308 0.00096820572 -0.00014368456 0.0013749981 -10.271627 0 885184 -10.271627 -10.271627 -0.00019603394 -0.00012925968 0.00011443053 -0.00057327268 -10.271627 0 Loop time of 14.2453 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2715459515 -10.2716267061 -10.2716267061 Force two-norm initial, final = 0.0493106 1.56845e-06 Force max component initial, final = 0.0292847 1.49679e-06 Final line search alpha, max atom move = 1 1.49679e-06 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 97.98 Neigh | 0.0096312 | 0.0096312 | 0.0096312 | 0.0 | 0.07 Comm | 0.07174 | 0.07174 | 0.07174 | 0.0 | 0.50 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.2049 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139372 ave 139372 max 139372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139372 Ave neighs/atom = 1201.48 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885184 -10.266385 -10.266385 9.7953235 10.818198 -8.1884945 26.756267 -10.266385 0 885200 -10.26669 -10.26669 -1.4036706 -2.6556508 6.7107607 -8.2661216 -10.26669 0 885300 -10.266742 -10.266742 0.39011039 -0.10156233 0.46653079 0.8053627 -10.266742 0 885400 -10.266745 -10.266745 0.15197341 -0.02476463 0.18270499 0.29797986 -10.266745 0 885500 -10.266746 -10.266746 0.11380138 0.19931104 8.8614622e-05 0.14200448 -10.266746 0 885600 -10.266748 -10.266748 0.059987941 0.018094853 0.10483244 0.057036532 -10.266748 0 885700 -10.266748 -10.266748 0.0083616781 -0.009797611 0.022413901 0.012468744 -10.266748 0 885800 -10.266748 -10.266748 0.042506262 0.062234004 0.055339327 0.0099454536 -10.266748 0 885900 -10.266748 -10.266748 0.011109912 0.00018792065 0.02396412 0.0091776944 -10.266748 0 886000 -10.266748 -10.266748 0.00098162905 -0.00015828707 0.0022149175 0.00088825668 -10.266748 0 886100 -10.266748 -10.266748 6.5651565e-05 -1.9172688e-05 0.00015815241 5.7974977e-05 -10.266748 0 886200 -10.266748 -10.266748 2.6398636e-05 -6.8357687e-06 6.6498706e-05 1.9532969e-05 -10.266748 0 886242 -10.266748 -10.266748 -7.079898e-09 7.9156167e-08 3.2195749e-08 -1.3259161e-07 -10.266748 0 Loop time of 21.2423 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2663852415 -10.2667484295 -10.2667484295 Force two-norm initial, final = 0.0800418 7.24519e-09 Force max component initial, final = 0.0698715 1.39282e-09 Final line search alpha, max atom move = 0.5 6.9641e-10 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.79 | 20.79 | 20.79 | 0.0 | 97.87 Neigh | 0.035898 | 0.035898 | 0.035898 | 0.0 | 0.17 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.51 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.01 Other | | 0.3061 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 886242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886242 -10.258924 -10.258924 14.641279 9.18529 -6.0692791 40.807827 -10.258924 0 886300 -10.259674 -10.259674 0.72955466 0.86700694 1.0748781 0.24677897 -10.259674 0 886400 -10.259696 -10.259696 -0.0094680868 -0.089541769 -0.13398559 0.1951231 -10.259696 0 886500 -10.259697 -10.259697 0.011624716 0.033218791 0.028933661 -0.027278305 -10.259697 0 886600 -10.259697 -10.259697 0.0036772685 0.0077116931 0.00070311973 0.0026169927 -10.259697 0 886700 -10.259697 -10.259697 0.0016972235 0.0036953755 0.0035941292 -0.0021978342 -10.259697 0 886800 -10.259697 -10.259697 0.00039301667 0.00058321462 0.00057598576 1.9849639e-05 -10.259697 0 886900 -10.259697 -10.259697 3.3347782e-05 3.7002594e-05 3.748946e-05 2.5551291e-05 -10.259697 0 886948 -10.259697 -10.259697 -2.8962447e-09 6.240135e-07 -5.5875728e-07 -7.3944957e-08 -10.259697 0 Loop time of 14.2716 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2589240517 -10.2596966942 -10.2596966942 Force two-norm initial, final = 0.113106 1.14561e-08 Force max component initial, final = 0.106598 2.97108e-09 Final line search alpha, max atom move = 0.5 1.48554e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 97.67 Neigh | 0.051978 | 0.051978 | 0.051978 | 0.0 | 0.36 Comm | 0.074419 | 0.074419 | 0.074419 | 0.0 | 0.52 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139309 ave 139309 max 139309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139309 Ave neighs/atom = 1200.94 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886948 -10.250306 -10.250306 17.716617 6.7702473 -4.0548763 50.434478 -10.250306 0 887000 -10.251381 -10.251381 0.11672933 0.27513084 -2.5611852 2.6362423 -10.251381 0 887100 -10.251414 -10.251414 -0.17850191 0.32642486 -0.16980665 -0.69212393 -10.251414 0 887200 -10.251414 -10.251414 -0.0033856461 0.0039894253 0.0022091813 -0.016355545 -10.251414 0 887300 -10.251414 -10.251414 -0.00019407015 0.00047793464 -0.00042669175 -0.00063345334 -10.251414 0 887400 -10.251414 -10.251414 0.00034823871 4.1602751e-05 0.00042308618 0.00058002721 -10.251414 0 887402 -10.251414 -10.251414 -0.0014373348 -0.00016120068 -0.0009776409 -0.0031731629 -10.251414 0 Loop time of 9.19117 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2503058014 -10.2514140965 -10.2514140965 Force two-norm initial, final = 0.136698 8.69929e-06 Force max component initial, final = 0.131805 8.29171e-06 Final line search alpha, max atom move = 1 8.29171e-06 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9511 | 8.9511 | 8.9511 | 0.0 | 97.39 Neigh | 0.058223 | 0.058223 | 0.058223 | 0.0 | 0.63 Comm | 0.049332 | 0.049332 | 0.049332 | 0.0 | 0.54 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1317 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139176 ave 139176 max 139176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139176 Ave neighs/atom = 1199.79 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 : 887402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887402 -10.241553 -10.241553 18.781463 4.1651721 -2.4680518 54.647268 -10.241553 0 887500 -10.242799 -10.242799 -1.1645181 -1.976618 -0.25539612 -1.26154 -10.242799 0 887600 -10.242802 -10.242802 -0.023431203 -0.033638596 -0.036694936 3.9921915e-05 -10.242802 0 887700 -10.242802 -10.242802 -0.00052359204 -0.00076539901 -0.001363313 0.00055793588 -10.242802 0 887800 -10.242802 -10.242802 -0.00016264963 -0.00035378224 -0.00031093119 0.00017676455 -10.242802 0 887900 -10.242802 -10.242802 -1.9090439e-05 -1.5862282e-05 -2.8457909e-05 -1.2951125e-05 -10.242802 0 888000 -10.242802 -10.242802 -7.8523408e-07 -3.144251e-07 2.7085178e-06 -4.749795e-06 -10.242802 0 888100 -10.242802 -10.242802 3.1761499e-08 5.0664954e-08 5.1179707e-08 -6.5601639e-09 -10.242802 0 888128 -10.242802 -10.242802 -1.0163673e-11 -1.854221e-10 -1.9284443e-10 3.4777551e-10 -10.242802 0 Loop time of 14.4856 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2415526239 -10.2428020032 -10.2428020032 Force two-norm initial, final = 0.146929 4.21142e-12 Force max component initial, final = 0.142895 1.12457e-12 Final line search alpha, max atom move = 0.5 5.62285e-13 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 97.62 Neigh | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.40 Comm | 0.076486 | 0.076486 | 0.076486 | 0.0 | 0.53 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.01 Other | | 0.208 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139105 ave 139105 max 139105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139105 Ave neighs/atom = 1199.18 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 : 888128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888128 -10.233292 -10.233292 18.328608 1.9017441 -1.382068 54.466148 -10.233292 0 888200 -10.234493 -10.234493 0.1483299 2.5987678 -0.10938039 -2.0443977 -10.234493 0 888300 -10.234502 -10.234502 -0.039053331 0.22079588 -0.25747382 -0.080482052 -10.234502 0 888400 -10.234502 -10.234502 0.076655595 0.013848661 0.13260829 0.083509833 -10.234502 0 888500 -10.234503 -10.234503 0.006682467 0.0010332326 0.033126564 -0.014112396 -10.234503 0 888600 -10.234503 -10.234503 0.012111975 0.023428221 0.01990274 -0.0069950375 -10.234503 0 888670 -10.234503 -10.234503 -0.0011845068 -0.00055352733 -0.0026632289 -0.00033676422 -10.234503 0 Loop time of 10.9431 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2332924734 -10.2345026847 -10.2345026847 Force two-norm initial, final = 0.145997 7.18344e-06 Force max component initial, final = 0.14251 6.97234e-06 Final line search alpha, max atom move = 1 6.97234e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 97.45 Neigh | 0.062692 | 0.062692 | 0.062692 | 0.0 | 0.57 Comm | 0.058412 | 0.058412 | 0.058412 | 0.0 | 0.53 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.01 Other | | 0.1571 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888670 -10.225828 -10.225828 16.9206 0.18342504 -0.72417187 51.302546 -10.225828 0 888700 -10.226788 -10.226788 1.2518974 3.6116505 -0.28744003 0.43148173 -10.226788 0 888800 -10.226887 -10.226887 0.024122828 0.035118309 -0.021104137 0.058354313 -10.226887 0 888900 -10.226889 -10.226889 -0.042822924 -0.071409181 -0.014724444 -0.042335146 -10.226889 0 889000 -10.226889 -10.226889 0.022282371 0.019465835 0.045835517 0.0015457615 -10.226889 0 889100 -10.226889 -10.226889 -0.0056536292 -0.015383062 0.0010320064 -0.0026098318 -10.226889 0 889200 -10.226889 -10.226889 0.002457832 0.0067495169 0.0012138816 -0.00058990259 -10.226889 0 889300 -10.226889 -10.226889 0.00093444469 0.0017788363 4.0057038e-05 0.00098444076 -10.226889 0 889400 -10.226889 -10.226889 7.3164921e-06 -1.2717795e-06 7.5475402e-06 1.5673716e-05 -10.226889 0 889500 -10.226889 -10.226889 -5.6466271e-06 -1.362088e-05 2.3101771e-06 -5.6291778e-06 -10.226889 0 889600 -10.226889 -10.226889 2.1775068e-05 1.1402176e-05 1.6816026e-05 3.7107003e-05 -10.226889 0 889700 -10.226889 -10.226889 -6.8181554e-07 -2.0922441e-05 -4.2338164e-06 2.3110811e-05 -10.226889 0 889727 -10.226889 -10.226889 2.5033551e-09 -5.0502472e-07 -7.1736105e-07 1.2298958e-06 -10.226889 0 Loop time of 21.2043 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.225827534 -10.2268887823 -10.2268887823 Force two-norm initial, final = 0.137393 1.50813e-08 Force max component initial, final = 0.134317 4.24147e-09 Final line search alpha, max atom move = 0.5 2.12074e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.714 | 20.714 | 20.714 | 0.0 | 97.69 Neigh | 0.073309 | 0.073309 | 0.073309 | 0.0 | 0.35 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.52 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.3044 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 1198.25 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 : 889727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889727 -10.219267 -10.219267 15.076775 -0.95453937 -0.30589504 46.490761 -10.219267 0 889800 -10.220115 -10.220115 -0.25644004 -0.53031091 -0.028547203 -0.210462 -10.220115 0 889900 -10.220135 -10.220135 -0.060297418 -0.088642942 0.012401524 -0.10465084 -10.220135 0 890000 -10.220135 -10.220135 -0.03933709 -0.016121745 -0.12985098 0.027961457 -10.220135 0 890100 -10.220135 -10.220135 0.02834643 0.048046135 0.0068258964 0.03016726 -10.220135 0 890200 -10.220135 -10.220135 0.0084329687 0.017336368 -0.0040310376 0.011993575 -10.220135 0 890300 -10.220135 -10.220135 0.0099934972 0.011317374 0.00013477212 0.018528345 -10.220135 0 890400 -10.220135 -10.220135 0.010280071 0.02035783 -0.008542761 0.019025145 -10.220135 0 890500 -10.220135 -10.220135 -0.00049372061 -0.00022108384 -0.00078073002 -0.00047934797 -10.220135 0 890600 -10.220135 -10.220135 1.6626295e-06 1.05681e-05 -7.464225e-06 1.8840138e-06 -10.220135 0 890700 -10.220135 -10.220135 3.0986436e-07 5.003327e-07 -9.4657181e-08 5.2391755e-07 -10.220135 0 890787 -10.220135 -10.220135 -3.506881e-10 -5.0255013e-09 5.0267032e-09 -1.0532662e-09 -10.220135 0 Loop time of 21.4873 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2192667849 -10.2201351149 -10.2201351149 Force two-norm initial, final = 0.12451 3.83529e-11 Force max component initial, final = 0.121794 1.31753e-11 Final line search alpha, max atom move = 0.5 6.58766e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 97.78 Neigh | 0.055161 | 0.055161 | 0.055161 | 0.0 | 0.26 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.51 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 0.3088 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 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 : 890787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890787 -10.219881 -10.219881 0.51825648 0.13895318 -0.1935638 1.6093801 -10.219881 0 890800 -10.219882 -10.219882 0.022657682 -0.1753914 0.22585662 0.017507828 -10.219882 0 890900 -10.219882 -10.219882 0.0092736141 0.032645094 0.026224184 -0.031048435 -10.219882 0 891000 -10.219882 -10.219882 -0.0013852801 -0.0014893464 -0.0013813591 -0.0012851349 -10.219882 0 891100 -10.219882 -10.219882 0.00072614636 0.00026618896 0.00018063227 0.0017316178 -10.219882 0 891169 -10.219882 -10.219882 -1.2996487e-06 1.142181e-07 -2.660761e-06 -1.3524032e-06 -10.219882 0 Loop time of 7.66001 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2198808921 -10.219882062 -10.219882062 Force two-norm initial, final = 0.00435237 1.02312e-08 Force max component initial, final = 0.00421856 6.97464e-09 Final line search alpha, max atom move = 0.5 3.48732e-09 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5108 | 7.5108 | 7.5108 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038652 | 0.038652 | 0.038652 | 0.0 | 0.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.01 Other | | 0.1099 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 1197.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891169 -10.213372 -10.213372 13.030622 -1.6365572 -0.12858622 40.85701 -10.213372 0 891200 -10.213984 -10.213984 0.7738432 0.31588322 0.94076619 1.0648802 -10.213984 0 891300 -10.214045 -10.214045 0.038971001 0.13074849 -0.088807507 0.074972023 -10.214045 0 891400 -10.214045 -10.214045 0.042498566 0.050931212 0.028364892 0.048199593 -10.214045 0 891500 -10.214045 -10.214045 0.049935831 0.070452693 0.0080028036 0.071351998 -10.214045 0 891600 -10.214045 -10.214045 -0.043483546 0.012370619 -0.016643208 -0.12617805 -10.214045 0 891700 -10.214046 -10.214046 0.0051476255 0.0060276778 0.0050374905 0.0043777081 -10.214046 0 891800 -10.214046 -10.214046 0.0083400707 0.01076962 0.0099983728 0.0042522194 -10.214046 0 891900 -10.214046 -10.214046 0.0024052647 0.0023164676 0.0024291951 0.0024701314 -10.214046 0 892000 -10.214046 -10.214046 -0.00059579088 -0.0028224454 0.0029688541 -0.0019337814 -10.214046 0 892100 -10.214046 -10.214046 -0.00039011751 -0.00022553589 -0.00066784742 -0.00027696921 -10.214046 0 892200 -10.214046 -10.214046 0.00012804413 0.00014580266 8.1737259e-05 0.00015659249 -10.214046 0 892226 -10.214046 -10.214046 -1.0221948e-06 -2.2504262e-07 -1.0520243e-06 -1.7895176e-06 -10.214046 0 Loop time of 21.2511 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2133722737 -10.2140455134 -10.2140455134 Force two-norm initial, final = 0.109482 2.03857e-07 Force max component initial, final = 0.107098 3.89806e-08 Final line search alpha, max atom move = 0.5 1.94903e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.806 | 20.806 | 20.806 | 0.0 | 97.91 Neigh | 0.027008 | 0.027008 | 0.027008 | 0.0 | 0.13 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.51 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.3068 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 892226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892226 -10.208625 -10.208625 11.019925 -1.879951 -0.012981123 34.952708 -10.208625 0 892300 -10.209111 -10.209111 -0.86203978 -0.76258947 -2.0199298 0.1963999 -10.209111 0 892400 -10.209117 -10.209117 0.034551521 0.27958939 -0.1329813 -0.042953528 -10.209117 0 892500 -10.209118 -10.209118 0.035675704 -0.26341898 0.04480965 0.32563645 -10.209118 0 892600 -10.20912 -10.20912 0.057224745 0.044643622 0.14174422 -0.014713602 -10.20912 0 892700 -10.20912 -10.20912 0.010239756 0.014478781 0.027349186 -0.011108699 -10.20912 0 892800 -10.209121 -10.209121 0.0036617371 0.0035349071 -0.0004817697 0.007932074 -10.209121 0 892900 -10.209121 -10.209121 0.0030069365 0.00091971823 0.0076367759 0.00046431519 -10.209121 0 893000 -10.209121 -10.209121 -0.00054192645 1.7433685e-06 -0.00047968872 -0.001147834 -10.209121 0 893100 -10.209121 -10.209121 -2.9082922e-06 -6.2525551e-06 -5.2278959e-06 2.7555744e-06 -10.209121 0 893156 -10.209121 -10.209121 -9.9683899e-09 -1.198266e-06 -2.4497614e-08 1.1928584e-06 -10.209121 0 Loop time of 18.9132 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2086250541 -10.2091205057 -10.2091205057 Force two-norm initial, final = 0.093713 4.96002e-09 Force max component initial, final = 0.0916684 3.1442e-09 Final line search alpha, max atom move = 1 3.1442e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.503 | 18.503 | 18.503 | 0.0 | 97.83 Neigh | 0.039814 | 0.039814 | 0.039814 | 0.0 | 0.21 Comm | 0.097008 | 0.097008 | 0.097008 | 0.0 | 0.51 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.2722 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 1197.4 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 : 893156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893156 -10.204721 -10.204721 9.0359808 -1.9287616 0.042883513 28.993821 -10.204721 0 893200 -10.20505 -10.20505 0.33895156 -1.5357721 1.0334662 1.5191606 -10.20505 0 893300 -10.205061 -10.205061 0.3138974 0.024939803 0.46420483 0.45254756 -10.205061 0 893400 -10.205063 -10.205063 -0.021687171 0.22011738 -0.14589959 -0.13927931 -10.205063 0 893500 -10.205064 -10.205064 0.013970587 0.18806266 -0.12095585 -0.025195048 -10.205064 0 893600 -10.205066 -10.205066 -0.034875885 -0.075784163 0.0019834014 -0.030826894 -10.205066 0 893700 -10.205066 -10.205066 -0.040611604 -0.12207319 0.038157894 -0.037919518 -10.205066 0 893800 -10.205066 -10.205066 -0.039635129 -0.13461913 0.0086403252 0.007073419 -10.205066 0 893900 -10.205066 -10.205066 0.015844799 -0.0040439113 0.064090467 -0.012512159 -10.205066 0 894000 -10.205066 -10.205066 -0.0049128741 -0.0026874752 -0.0031403608 -0.0089107864 -10.205066 0 894100 -10.205066 -10.205066 -0.0030552482 -0.0043265459 0.0057029916 -0.01054219 -10.205066 0 894200 -10.205066 -10.205066 0.0044885163 0.0037864084 0.0055830087 0.0040961318 -10.205066 0 894300 -10.205066 -10.205066 -4.6403165e-05 -0.00013201273 -5.4554923e-05 4.7358161e-05 -10.205066 0 894400 -10.205066 -10.205066 5.3883108e-06 4.2976228e-06 1.4150102e-05 -2.2827922e-06 -10.205066 0 894442 -10.205066 -10.205066 -1.7235654e-05 -4.1764142e-05 -8.7234383e-06 -1.2193801e-06 -10.205066 0 Loop time of 25.8595 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2047213247 -10.2050663756 -10.2050663756 Force two-norm initial, final = 0.0777971 1.13838e-07 Force max component initial, final = 0.0760747 1.09628e-07 Final line search alpha, max atom move = 1 1.09628e-07 Iterations, force evaluations = 1286 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.321 | 25.321 | 25.321 | 0.0 | 97.92 Neigh | 0.031717 | 0.031717 | 0.031717 | 0.0 | 0.12 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.51 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 0.373 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138806 ave 138806 max 138806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138806 Ave neighs/atom = 1196.6 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 : 894442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894442 -10.201612 -10.201612 7.219379 -1.7038908 0.07380664 23.288221 -10.201612 0 894500 -10.201823 -10.201823 0.39680574 0.99657405 0.36411771 -0.17027454 -10.201823 0 894600 -10.201834 -10.201834 -0.33364121 -0.65293305 0.21701555 -0.56500612 -10.201834 0 894700 -10.201837 -10.201837 -0.057392629 0.0035583872 -0.16140502 -0.014331254 -10.201837 0 894800 -10.201837 -10.201837 -0.045481803 -0.054749454 -0.025555392 -0.056140562 -10.201837 0 894900 -10.201837 -10.201837 0.0048185281 0.0091551352 -0.0054437931 0.010744242 -10.201837 0 895000 -10.201837 -10.201837 -0.0001263751 -0.00024039618 3.2350128e-05 -0.00017107923 -10.201837 0 895056 -10.201837 -10.201837 -0.0014171319 -0.00068547709 -0.00083070006 -0.0027352187 -10.201837 0 Loop time of 12.4492 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2016123396 -10.2018369253 -10.2018369253 Force two-norm initial, final = 0.0625107 7.7306e-06 Force max component initial, final = 0.0611276 7.17952e-06 Final line search alpha, max atom move = 1 7.17952e-06 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.164 | 12.164 | 12.164 | 0.0 | 97.71 Neigh | 0.039397 | 0.039397 | 0.039397 | 0.0 | 0.32 Comm | 0.064774 | 0.064774 | 0.064774 | 0.0 | 0.52 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.1799 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138715 ave 138715 max 138715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138715 Ave neighs/atom = 1195.82 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 : 895056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895056 -10.199254 -10.199254 5.4024123 -1.4571831 0.061916997 17.602503 -10.199254 0 895100 -10.199378 -10.199378 0.26252314 0.28614419 -0.20365234 0.70507758 -10.199378 0 895200 -10.199385 -10.199385 0.11752806 -0.0026207093 0.29062451 0.064580393 -10.199385 0 895300 -10.199385 -10.199385 0.011006185 0.030266324 -0.023444849 0.026197079 -10.199385 0 895400 -10.199385 -10.199385 0.045733479 0.016537533 0.064019456 0.056643447 -10.199385 0 895500 -10.199385 -10.199385 -0.0024304669 -0.0015258713 -0.0019013004 -0.003864229 -10.199385 0 895600 -10.199385 -10.199385 -0.0020412009 -0.001952227 -0.0016916797 -0.0024796959 -10.199385 0 895700 -10.199385 -10.199385 -0.0011359463 -0.0011401822 -0.0012559866 -0.0010116702 -10.199385 0 895760 -10.199385 -10.199385 -0.00012494265 -0.00031123568 -0.00030027523 0.00023668296 -10.199385 0 Loop time of 14.0125 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1992539094 -10.1993853905 -10.1993853905 Force two-norm initial, final = 0.0472953 1.60208e-06 Force max component initial, final = 0.0462181 8.17412e-07 Final line search alpha, max atom move = 0.5 4.08706e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 97.83 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 0.20 Comm | 0.072836 | 0.072836 | 0.072836 | 0.0 | 0.52 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.01 Other | | 0.2022 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138779 ave 138779 max 138779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138779 Ave neighs/atom = 1196.37 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 : 895760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895760 -10.197609 -10.197609 3.7512775 -1.0547813 0.057894359 12.250719 -10.197609 0 895800 -10.197671 -10.197671 -0.17754853 -0.38621243 -0.22056702 0.074133866 -10.197671 0 895900 -10.197674 -10.197674 0.050908735 0.043380552 0.06680394 0.042541712 -10.197674 0 896000 -10.197674 -10.197674 -0.0016604702 -0.0084415529 -0.0075804342 0.011040577 -10.197674 0 896100 -10.197674 -10.197674 -0.00080369507 -0.00022507756 -0.00051498765 -0.00167102 -10.197674 0 896145 -10.197674 -10.197674 6.3707537e-07 1.8500942e-05 -1.1398868e-05 -5.1908479e-06 -10.197674 0 Loop time of 7.62755 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1976087366 -10.1976738763 -10.1976738763 Force two-norm initial, final = 0.0329302 5.06278e-07 Force max component initial, final = 0.032174 9.6325e-08 Final line search alpha, max atom move = 0.5 4.81625e-08 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4613 | 7.4613 | 7.4613 | 0.0 | 97.82 Neigh | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.22 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Other | | 0.1092 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138790 ave 138790 max 138790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138790 Ave neighs/atom = 1196.47 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896145 -10.196652 -10.196652 2.184327 -0.60814201 0.041422296 7.1197007 -10.196652 0 896200 -10.196674 -10.196674 -0.20635039 -0.20542098 -1.0632166 0.64958645 -10.196674 0 896300 -10.196675 -10.196675 -0.0067288053 0.018478374 -0.010493528 -0.028171263 -10.196675 0 896400 -10.196675 -10.196675 0.0019572873 -0.040512424 0.017096856 0.02928743 -10.196675 0 896500 -10.196675 -10.196675 0.038781156 0.041677021 0.044215635 0.030450811 -10.196675 0 896600 -10.196675 -10.196675 -0.0010042767 -0.00090065593 -0.00058416691 -0.0015280072 -10.196675 0 896700 -10.196675 -10.196675 4.0817871e-05 -0.00012934229 6.0575326e-05 0.00019122058 -10.196675 0 896788 -10.196675 -10.196675 -8.7518145e-06 -7.1892298e-06 -1.1620699e-05 -7.445515e-06 -10.196675 0 Loop time of 12.9888 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1966520392 -10.1966748784 -10.1966748784 Force two-norm initial, final = 0.0191453 4.1427e-08 Force max component initial, final = 0.0187016 3.05274e-08 Final line search alpha, max atom move = 1 3.05274e-08 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.95 Neigh | 0.012407 | 0.012407 | 0.012407 | 0.0 | 0.10 Comm | 0.066123 | 0.066123 | 0.066123 | 0.0 | 0.51 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.01 Other | | 0.187 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 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 : 896788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896788 -10.196368 -10.196368 0.66406364 -0.16794065 0.011312245 2.1488193 -10.196368 0 896800 -10.196371 -10.196371 0.027713597 0.049326962 -0.014171498 0.047985326 -10.196371 0 896900 -10.196371 -10.196371 -0.011053123 -0.025185414 0.065190583 -0.073164538 -10.196371 0 897000 -10.196371 -10.196371 0.038915834 0.098085687 0.016463971 0.0021978449 -10.196371 0 897100 -10.196371 -10.196371 0.0037458871 0.0039152551 0.0029523682 0.004370038 -10.196371 0 897200 -10.196371 -10.196371 -0.0015100275 -0.0018871499 -0.0011321367 -0.0015107958 -10.196371 0 897300 -10.196371 -10.196371 0.00024481243 0.00011780991 0.00020204724 0.00041458015 -10.196371 0 897386 -10.196371 -10.196371 -5.3763691e-05 -0.00025646224 0.00011622613 -2.1054966e-05 -10.196371 0 Loop time of 12.1203 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1963684234 -10.1963712874 -10.1963712874 Force two-norm initial, final = 0.00581454 7.43807e-07 Force max component initial, final = 0.00564498 6.73752e-07 Final line search alpha, max atom move = 1 6.73752e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.884 | 11.884 | 11.884 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060768 | 0.060768 | 0.060768 | 0.0 | 0.50 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.01 Other | | 0.174 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138772 ave 138772 max 138772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138772 Ave neighs/atom = 1196.31 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 : 897386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897386 -10.196755 -10.196755 -0.81516456 0.24693129 -0.028427466 -2.6639975 -10.196755 0 897400 -10.196758 -10.196758 -0.01600332 0.20463612 -0.12389779 -0.12874829 -10.196758 0 897500 -10.196759 -10.196759 0.0032836724 -0.025873098 0.0084390681 0.027285047 -10.196759 0 897600 -10.196759 -10.196759 -0.035175733 0.0043267857 -0.070687415 -0.039166569 -10.196759 0 897700 -10.196759 -10.196759 -0.00042230458 -0.0065694168 -0.0013043176 0.0066068207 -10.196759 0 897800 -10.196759 -10.196759 0.0028506507 0.0036913269 0.00092585126 0.0039347739 -10.196759 0 897900 -10.196759 -10.196759 0.001805379 0.003519616 0.0013511701 0.00054535081 -10.196759 0 898000 -10.196759 -10.196759 -0.00012095631 0.00016024418 0.00070811003 -0.0012312231 -10.196759 0 898098 -10.196759 -10.196759 5.8446139e-05 5.3035878e-05 5.9240198e-05 6.3062341e-05 -10.196759 0 Loop time of 14.3692 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1967546924 -10.1967587524 -10.1967587524 Force two-norm initial, final = 0.00719899 4.63929e-07 Force max component initial, final = 0.00699858 1.65671e-07 Final line search alpha, max atom move = 0.5 8.28353e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 98.00 Neigh | 0.004468 | 0.004468 | 0.004468 | 0.0 | 0.03 Comm | 0.073863 | 0.073863 | 0.073863 | 0.0 | 0.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.01 Other | | 0.2082 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138819 ave 138819 max 138819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138819 Ave neighs/atom = 1196.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898098 -10.197817 -10.197817 -2.2720662 0.66008792 -0.06850803 -7.4077784 -10.197817 0 898100 -10.197819 -10.197819 -0.67974391 -0.87222904 -0.89153265 -0.27547002 -10.197819 0 898200 -10.197843 -10.197843 0.0078742281 -0.17542218 0.10932718 0.089717687 -10.197843 0 898300 -10.197843 -10.197843 0.072882385 0.045871241 0.10360066 0.069175252 -10.197843 0 898400 -10.197843 -10.197843 -0.045431433 -0.0028574243 -0.085446396 -0.047990479 -10.197843 0 898500 -10.197843 -10.197843 0.00062337526 0.0034719112 -0.0038146208 0.0022128354 -10.197843 0 898600 -10.197843 -10.197843 0.0058219014 0.004905026 0.0038700088 0.0086906693 -10.197843 0 898687 -10.197843 -10.197843 -0.00060185836 0.0010070557 -0.001551306 -0.0012613248 -10.197843 0 Loop time of 11.8868 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1978173056 -10.1978432756 -10.1978432756 Force two-norm initial, final = 0.0199229 5.95656e-06 Force max component initial, final = 0.0194602 4.07487e-06 Final line search alpha, max atom move = 1 4.07487e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 97.95 Neigh | 0.008369 | 0.008369 | 0.008369 | 0.0 | 0.07 Comm | 0.060906 | 0.060906 | 0.060906 | 0.0 | 0.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.01 Other | | 0.1732 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 1196.4 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898687 -10.199574 -10.199574 -3.7108808 1.0167483 -0.10489348 -12.044497 -10.199574 0 898700 -10.199628 -10.199628 0.43083067 0.72653867 0.1556954 0.41025794 -10.199628 0 898800 -10.199642 -10.199642 -0.033425372 -0.034728693 -0.034078101 -0.031469324 -10.199642 0 898900 -10.199642 -10.199642 -0.042993242 0.0024106344 -0.070677261 -0.060713099 -10.199642 0 899000 -10.199642 -10.199642 -0.038355871 -0.065509443 -0.01534513 -0.03421304 -10.199642 0 899100 -10.199643 -10.199643 0.013175049 -0.057151931 -0.072263578 0.16894065 -10.199643 0 899200 -10.199643 -10.199643 -0.0069843732 -0.017993642 -0.015958906 0.012999428 -10.199643 0 899300 -10.199643 -10.199643 -0.012665204 -0.01768953 -0.019739401 -0.0005666824 -10.199643 0 899400 -10.199643 -10.199643 0.0052721539 0.0044541533 0.0094861924 0.001876116 -10.199643 0 899500 -10.199643 -10.199643 -0.00058746743 -0.0019446807 0.0014870975 -0.0013048191 -10.199643 0 899600 -10.199643 -10.199643 -0.0011628146 -0.0019543757 -0.00047182341 -0.0010622447 -10.199643 0 899661 -10.199643 -10.199643 -0.0001608137 -0.00023845665 -6.4838158e-05 -0.0001791463 -10.199643 0 Loop time of 19.6506 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1995740357 -10.1996426051 -10.1996426051 Force two-norm initial, final = 0.0323677 8.18543e-07 Force max component initial, final = 0.0316373 6.26232e-07 Final line search alpha, max atom move = 1 6.26232e-07 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.243 | 19.243 | 19.243 | 0.0 | 97.93 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 0.11 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.51 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.01 Other | | 0.2825 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 1197.6 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 : 899661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899661 -10.202054 -10.202054 -5.0983846 1.348997 -0.085997559 -16.558153 -10.202054 0 899700 -10.202177 -10.202177 -0.032482193 -0.21984727 -0.28601618 0.40841687 -10.202177 0 899800 -10.202186 -10.202186 0.074429452 0.05440108 0.17874476 -0.0098574825 -10.202186 0 899900 -10.202186 -10.202186 0.011108418 -0.048464668 0.063921474 0.017868446 -10.202186 0 900000 -10.202186 -10.202186 -0.00040548151 0.073314801 0.019981141 -0.094512387 -10.202186 0 900100 -10.202186 -10.202186 5.1424301e-05 0.00010078154 0.00045228804 -0.00039879669 -10.202186 0 900200 -10.202186 -10.202186 -0.00056247207 -3.7440563e-05 0.0001419049 -0.0017918806 -10.202186 0 900257 -10.202186 -10.202186 4.3911007e-05 0.00010743936 6.3454675e-05 -3.9161017e-05 -10.202186 0 Loop time of 11.8515 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2020541456 -10.2021862821 -10.2021862821 Force two-norm initial, final = 0.0444857 3.46819e-07 Force max component initial, final = 0.0434855 2.82083e-07 Final line search alpha, max atom move = 1 2.82083e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 97.84 Neigh | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.19 Comm | 0.061771 | 0.061771 | 0.061771 | 0.0 | 0.52 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.1711 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138887 ave 138887 max 138887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138887 Ave neighs/atom = 1197.3 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 : 900257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900257 -10.205295 -10.205295 -6.5758275 1.4950143 -0.089692186 -21.132805 -10.205295 0 900300 -10.205496 -10.205496 0.14333884 -0.48811374 -0.048901766 0.96703201 -10.205496 0 900400 -10.205512 -10.205512 0.10530185 0.042040991 0.14104975 0.13281482 -10.205512 0 900500 -10.205513 -10.205513 0.061572643 0.091966893 0.087872277 0.0048787594 -10.205513 0 900600 -10.205513 -10.205513 0.040622935 0.039441852 0.021582081 0.060844871 -10.205513 0 900700 -10.205513 -10.205513 -0.032629122 -0.031865868 -0.039123265 -0.026898233 -10.205513 0 900800 -10.205513 -10.205513 0.00055247032 -0.0003572778 -0.00050279103 0.0025174798 -10.205513 0 900900 -10.205513 -10.205513 -0.00066822119 -0.00091315048 -0.00012221269 -0.00096930039 -10.205513 0 901000 -10.205513 -10.205513 -2.5006839e-05 -6.7319017e-06 -5.8062243e-05 -1.0226372e-05 -10.205513 0 901013 -10.205513 -10.205513 -2.6718724e-05 -0.00014165982 7.3205487e-05 -1.1701841e-05 -10.205513 0 Loop time of 15.0789 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2052949551 -10.2055131321 -10.2055131321 Force two-norm initial, final = 0.0567205 5.02637e-07 Force max component initial, final = 0.0554856 3.71807e-07 Final line search alpha, max atom move = 0.5 1.85903e-07 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 97.87 Neigh | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.16 Comm | 0.07787 | 0.07787 | 0.07787 | 0.0 | 0.52 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.01 Other | | 0.2177 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 1197.68 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 : 901013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901013 -10.209343 -10.209343 -8.0266415 1.5655301 -0.058599324 -25.586855 -10.209343 0 901100 -10.209667 -10.209667 -1.013612 -0.61057192 -0.82351236 -1.6067516 -10.209667 0 901200 -10.209669 -10.209669 0.014118167 -0.022407852 -0.040299732 0.10506208 -10.209669 0 901300 -10.209669 -10.209669 -0.0058584876 0.0029292202 -0.010473196 -0.010031487 -10.209669 0 901400 -10.209669 -10.209669 0.00082667292 0.00086418318 0.001146889 0.00046894655 -10.209669 0 901500 -10.209669 -10.209669 -0.0007889344 -0.0023751661 -0.0011456251 0.001153988 -10.209669 0 901535 -10.209669 -10.209669 -5.1549462e-06 -9.09509e-06 -1.4318254e-05 7.9485054e-06 -10.209669 0 Loop time of 10.3723 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2093426857 -10.2096692803 -10.2096692803 Force two-norm initial, final = 0.0686304 8.99173e-08 Force max component initial, final = 0.0671583 3.75683e-08 Final line search alpha, max atom move = 1 3.75683e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.14 | 10.14 | 10.14 | 0.0 | 97.77 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.26 Comm | 0.053873 | 0.053873 | 0.053873 | 0.0 | 0.52 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.15 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 1196.51 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901535 -10.214244 -10.214244 -9.5110408 1.4705687 -0.036930936 -29.96676 -10.214244 0 901600 -10.214691 -10.214691 -0.19476845 -1.1386824 0.3612955 0.19308151 -10.214691 0 901700 -10.214702 -10.214702 -0.0314714 0.014679668 -0.088802602 -0.020291265 -10.214702 0 901800 -10.214702 -10.214702 -0.020639785 0.089967737 -0.10636471 -0.045522376 -10.214702 0 901900 -10.214702 -10.214702 -0.020224754 -0.043154744 -0.031163197 0.01364368 -10.214702 0 902000 -10.214702 -10.214702 0.0088274714 0.0046513937 0.016986587 0.0048444338 -10.214702 0 902100 -10.214702 -10.214702 -0.0014936043 -0.0017052038 -0.0035852527 0.00080964366 -10.214702 0 902200 -10.214702 -10.214702 0.0048735603 0.011184766 0.0035444878 -0.00010857268 -10.214702 0 902275 -10.214702 -10.214702 3.012007e-06 5.9134295e-07 -2.5543855e-06 1.0999064e-05 -10.214702 0 Loop time of 14.8844 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2142441324 -10.2147017308 -10.2147017308 Force two-norm initial, final = 0.0803221 3.40856e-07 Force max component initial, final = 0.0786235 8.00817e-08 Final line search alpha, max atom move = 0.5 4.00409e-08 Iterations, force evaluations = 740 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 97.59 Neigh | 0.064545 | 0.064545 | 0.064545 | 0.0 | 0.43 Comm | 0.078623 | 0.078623 | 0.078623 | 0.0 | 0.53 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.01 Other | | 0.2141 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138871 ave 138871 max 138871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138871 Ave neighs/atom = 1197.16 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 : 902275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902275 -10.22004 -10.22004 -10.969531 1.1616149 0.060830678 -34.131039 -10.22004 0 902300 -10.220579 -10.220579 -0.45871503 -0.56867906 -0.24516944 -0.56229658 -10.220579 0 902400 -10.220646 -10.220646 0.1979808 0.67991216 -0.34489244 0.25892269 -10.220646 0 902500 -10.220648 -10.220648 0.038767376 -0.02945132 0.15536927 -0.0096158224 -10.220648 0 902600 -10.220648 -10.220648 0.0062326801 0.018420376 0.01070121 -0.010423547 -10.220648 0 902700 -10.220648 -10.220648 -0.0010144448 0.00059990916 -0.0009021435 -0.0027411002 -10.220648 0 902800 -10.220648 -10.220648 -1.8750758e-05 0.0011977529 0.0010070946 -0.0022610998 -10.220648 0 902900 -10.220648 -10.220648 -0.00025299146 -0.00076215882 -0.00058909386 0.00059227832 -10.220648 0 903000 -10.220648 -10.220648 0.00030386931 0.00080698616 0.00021523411 -0.00011061235 -10.220648 0 903100 -10.220648 -10.220648 -0.00021123847 -0.00029700954 -0.00028951118 -4.7194677e-05 -10.220648 0 903158 -10.220648 -10.220648 -0.00025160648 -0.0001554301 -0.00057612181 -2.3267542e-05 -10.220648 0 Loop time of 17.8377 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2200399132 -10.2206477414 -10.2206477414 Force two-norm initial, final = 0.0914284 1.56774e-06 Force max component initial, final = 0.0895081 1.51017e-06 Final line search alpha, max atom move = 1 1.51017e-06 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.433 | 17.433 | 17.433 | 0.0 | 97.73 Neigh | 0.053482 | 0.053482 | 0.053482 | 0.0 | 0.30 Comm | 0.092943 | 0.092943 | 0.092943 | 0.0 | 0.52 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.01 Other | | 0.2567 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138828 ave 138828 max 138828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138828 Ave neighs/atom = 1196.79 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 : 903158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903158 -10.226744 -10.226744 -12.374017 0.5876722 0.24458698 -37.954312 -10.226744 0 903200 -10.227431 -10.227431 0.83008084 0.6319504 2.2863359 -0.42804376 -10.227431 0 903300 -10.227508 -10.227508 -0.62357343 -1.0065675 -1.4327754 0.56862268 -10.227508 0 903400 -10.227513 -10.227513 -0.082524135 -0.023420696 -0.096683662 -0.12746805 -10.227513 0 903500 -10.227513 -10.227513 0.015240297 0.021659923 0.0057065 0.018354467 -10.227513 0 903600 -10.227513 -10.227513 -0.0046525097 -0.0076446941 -0.011257555 0.0049447195 -10.227513 0 903700 -10.227513 -10.227513 -0.0039619021 -0.0040308477 -0.0013251122 -0.0065297464 -10.227513 0 903800 -10.227513 -10.227513 0.0015793632 0.0013768725 0.0014128403 0.0019483769 -10.227513 0 903900 -10.227513 -10.227513 0.00096209209 0.00068365216 0.0024903201 -0.00028769606 -10.227513 0 904000 -10.227513 -10.227513 0.001292078 0.0012413459 0.0010600649 0.0015748231 -10.227513 0 904100 -10.227513 -10.227513 0.00040811811 0.00048242501 -0.0009611541 0.0017030834 -10.227513 0 904200 -10.227513 -10.227513 -1.2186306e-08 1.7590884e-05 -0.00038253587 0.00036490842 -10.227513 0 904300 -10.227513 -10.227513 -2.1393563e-05 -3.2552212e-05 1.7673982e-05 -4.930246e-05 -10.227513 0 904400 -10.227513 -10.227513 -1.3802367e-05 -2.7472213e-05 -2.310349e-05 9.1686042e-06 -10.227513 0 904401 -10.227513 -10.227513 1.9629976e-05 6.4642062e-06 9.5487426e-06 4.287698e-05 -10.227513 0 Loop time of 24.7352 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2267437188 -10.2275133354 -10.2275133354 Force two-norm initial, final = 0.101626 1.1651e-07 Force max component initial, final = 0.0994824 1.12388e-07 Final line search alpha, max atom move = 1 1.12388e-07 Iterations, force evaluations = 1243 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 97.81 Neigh | 0.05419 | 0.05419 | 0.05419 | 0.0 | 0.22 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.52 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.01 Other | | 0.3561 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 1197.66 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 : 904401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904401 -10.234312 -10.234312 -13.599896 -0.31627093 0.56961597 -41.053032 -10.234312 0 904500 -10.235233 -10.235233 0.05823258 0.31864609 0.22484838 -0.36879673 -10.235233 0 904600 -10.235237 -10.235237 -0.13705103 -0.20024663 -0.038202925 -0.17270354 -10.235237 0 904700 -10.235238 -10.235238 0.024136835 0.10488229 0.034135276 -0.066607055 -10.235238 0 904800 -10.235238 -10.235238 0.025844022 0.038471449 0.0069943154 0.032066303 -10.235238 0 904900 -10.235238 -10.235238 0.0038017691 0.0031373538 0.0035099466 0.0047580068 -10.235238 0 905000 -10.235238 -10.235238 0.0042303203 0.0018110019 0.0061075116 0.0047724475 -10.235238 0 905100 -10.235238 -10.235238 0.00017989733 0.00036795439 0.00018833922 -1.6601617e-05 -10.235238 0 905106 -10.235238 -10.235238 6.5206021e-06 1.9513016e-05 -9.2557565e-05 9.2606355e-05 -10.235238 0 Loop time of 14.3862 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2343124537 -10.2352376367 -10.2352376367 Force two-norm initial, final = 0.109932 4.07362e-07 Force max component initial, final = 0.107543 2.42602e-07 Final line search alpha, max atom move = 0.5 1.21301e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 97.50 Neigh | 0.074585 | 0.074585 | 0.074585 | 0.0 | 0.52 Comm | 0.076282 | 0.076282 | 0.076282 | 0.0 | 0.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.2074 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 1198.06 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 : 905106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905106 -10.242596 -10.242596 -14.539726 -1.6803958 1.1237951 -43.062576 -10.242596 0 905200 -10.243627 -10.243627 0.46642847 0.8834988 0.39319689 0.12258972 -10.243627 0 905300 -10.243631 -10.243631 0.26426081 0.43997216 0.12851299 0.22429727 -10.243631 0 905400 -10.243632 -10.243632 0.21069675 0.36437911 0.096903506 0.17080764 -10.243632 0 905500 -10.243637 -10.243637 0.040478792 -0.28614171 0.19615392 0.21142416 -10.243637 0 905600 -10.243638 -10.243638 0.037136605 0.041835025 0.024528585 0.045046205 -10.243638 0 905700 -10.243638 -10.243638 -0.0048699515 -0.0051112514 -0.027438911 0.017940308 -10.243638 0 905800 -10.243638 -10.243638 -0.010823217 0.0022046718 -0.017717542 -0.016956782 -10.243638 0 905900 -10.243638 -10.243638 -0.0048151584 -0.0062181368 -0.0057993314 -0.0024280069 -10.243638 0 906000 -10.243638 -10.243638 0.00059104163 0.00060636609 -0.00019818996 0.0013649487 -10.243638 0 906100 -10.243638 -10.243638 1.9300771e-06 6.0009724e-06 6.5698172e-06 -6.7805582e-06 -10.243638 0 906163 -10.243638 -10.243638 4.3842464e-09 6.6710512e-09 2.1410226e-09 4.3406655e-09 -10.243638 0 Loop time of 21.3711 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2425963967 -10.2436379037 -10.2436379037 Force two-norm initial, final = 0.115427 3.63806e-10 Force max component initial, final = 0.112737 7.56498e-11 Final line search alpha, max atom move = 0.5 3.78249e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.879 | 20.879 | 20.879 | 0.0 | 97.70 Neigh | 0.072351 | 0.072351 | 0.072351 | 0.0 | 0.34 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.52 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.01 Other | | 0.3061 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139016 ave 139016 max 139016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139016 Ave neighs/atom = 1198.41 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 : 906163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906163 -10.251259 -10.251259 -14.814093 -3.4045845 2.0295943 -43.067288 -10.251259 0 906200 -10.252242 -10.252242 -5.2142384 -9.3465986 -3.9963305 -2.2997863 -10.252242 0 906300 -10.252325 -10.252325 0.15749647 0.09106159 0.22621928 0.15520855 -10.252325 0 906400 -10.252326 -10.252326 0.022159654 0.015464746 -0.0031932202 0.054207435 -10.252326 0 906500 -10.252326 -10.252326 0.0041655826 -0.017547073 -0.024171866 0.054215687 -10.252326 0 906600 -10.252326 -10.252326 0.011943922 0.0023276741 0.014416458 0.019087632 -10.252326 0 906700 -10.252326 -10.252326 -0.0021583549 0.00011533946 0.0062612532 -0.012851657 -10.252326 0 906800 -10.252326 -10.252326 -0.015223631 -0.022693968 -0.018622964 -0.0043539598 -10.252326 0 906900 -10.252326 -10.252326 0.0014830901 0.0010098888 0.0017610602 0.0016783213 -10.252326 0 907000 -10.252326 -10.252326 8.9517853e-05 1.4287417e-06 0.00011511459 0.00015201023 -10.252326 0 907100 -10.252326 -10.252326 4.0105423e-06 -3.3573193e-06 -4.9906892e-06 2.0379635e-05 -10.252326 0 907200 -10.252326 -10.252326 -4.5872643e-09 9.2922081e-09 -8.4773583e-08 6.1719582e-08 -10.252326 0 907274 -10.252326 -10.252326 3.0912709e-09 6.5453602e-09 -6.2295859e-09 8.9580384e-09 -10.252326 0 Loop time of 22.4641 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2512585739 -10.252326002 -10.252326002 Force two-norm initial, final = 0.115809 4.20891e-11 Force max component initial, final = 0.112677 2.34392e-11 Final line search alpha, max atom move = 0.5 1.17196e-11 Iterations, force evaluations = 1111 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.953 | 21.953 | 21.953 | 0.0 | 97.72 Neigh | 0.071049 | 0.071049 | 0.071049 | 0.0 | 0.32 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.52 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.3215 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139228 ave 139228 max 139228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139228 Ave neighs/atom = 1200.24 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 : 907274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907274 -10.259694 -10.259694 -14.163682 -5.5746451 3.3701788 -40.286579 -10.259694 0 907300 -10.260516 -10.260516 -0.65046926 -0.64999216 -2.0626112 0.76119555 -10.260516 0 907400 -10.260593 -10.260593 -0.099767315 -1.6254661 0.66064255 0.66552158 -10.260593 0 907500 -10.260641 -10.260641 0.17662526 -0.14271248 0.10199793 0.57059033 -10.260641 0 907600 -10.260642 -10.260642 -0.078745478 0.043989445 -0.028565874 -0.25166001 -10.260642 0 907700 -10.260642 -10.260642 -0.0099701609 -0.017205069 -0.025220485 0.012515072 -10.260642 0 907800 -10.260642 -10.260642 -0.022840884 -0.033238742 -0.0093732788 -0.025910633 -10.260642 0 907900 -10.260642 -10.260642 -0.0028122451 -0.016591105 0.0015785679 0.0065758016 -10.260642 0 908000 -10.260642 -10.260642 0.014511876 0.043540261 -0.0085066506 0.0085020178 -10.260642 0 908100 -10.260642 -10.260642 -0.0042719715 0.0043845872 -0.0013336677 -0.015866834 -10.260642 0 908200 -10.260642 -10.260642 -0.009665349 -0.015125269 -0.0040337324 -0.0098370453 -10.260642 0 908300 -10.260642 -10.260642 -0.012200635 -0.012633852 -0.012608989 -0.011359062 -10.260642 0 908400 -10.260642 -10.260642 -0.0014656826 -0.0024353796 -0.00045007853 -0.0015115897 -10.260642 0 908500 -10.260642 -10.260642 -7.4028765e-06 1.6021038e-05 -3.1841607e-05 -6.3880605e-06 -10.260642 0 908600 -10.260642 -10.260642 -6.4461259e-07 -9.1746231e-07 -4.5745765e-07 -5.589178e-07 -10.260642 0 908674 -10.260642 -10.260642 -1.1062167e-08 1.0700302e-10 -2.9804604e-08 -3.4889012e-09 -10.260642 0 Loop time of 28.2889 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2596939127 -10.2606419645 -10.2606419645 Force two-norm initial, final = 0.109255 7.85379e-11 Force max component initial, final = 0.105336 7.78819e-11 Final line search alpha, max atom move = 1 7.78819e-11 Iterations, force evaluations = 1400 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.638 | 27.638 | 27.638 | 0.0 | 97.70 Neigh | 0.095647 | 0.095647 | 0.095647 | 0.0 | 0.34 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.52 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.01 Other | | 0.4045 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139456 ave 139456 max 139456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139456 Ave neighs/atom = 1202.21 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 : 908674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908674 -10.267 -10.267 -12.075224 -7.7974428 5.2624499 -33.690678 -10.267 0 908700 -10.267603 -10.267603 -0.03276903 -0.73600508 -0.22429087 0.86198886 -10.267603 0 908800 -10.267653 -10.267653 -0.30563689 1.3422411 -1.6070787 -0.65207299 -10.267653 0 908900 -10.267667 -10.267667 0.16635678 0.13639527 0.072564292 0.29011078 -10.267667 0 909000 -10.267669 -10.267669 0.087425545 -0.0023429552 0.15579984 0.10881975 -10.267669 0 909100 -10.26767 -10.26767 0.0048705776 -0.015002964 0.027530958 0.0020837386 -10.26767 0 909200 -10.26767 -10.26767 -0.00098729773 -0.00038691907 -0.00068646922 -0.0018885049 -10.26767 0 909300 -10.26767 -10.26767 -5.8857462e-05 -0.00012983645 -3.668514e-05 -1.0050801e-05 -10.26767 0 909380 -10.26767 -10.26767 -1.3013752e-09 -5.9865948e-09 3.8899811e-09 -1.8075119e-09 -10.26767 0 Loop time of 14.1995 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2670000855 -10.2676695548 -10.2676695548 Force two-norm initial, final = 0.0935691 2.81153e-09 Force max component initial, final = 0.0880404 5.62129e-10 Final line search alpha, max atom move = 0.5 2.81064e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 97.49 Neigh | 0.075071 | 0.075071 | 0.075071 | 0.0 | 0.53 Comm | 0.075536 | 0.075536 | 0.075536 | 0.0 | 0.53 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.01 Other | | 0.2038 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139476 ave 139476 max 139476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139476 Ave neighs/atom = 1202.38 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 : 909380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909380 -10.272155 -10.272155 -8.4563456 -9.7555079 7.5241768 -23.137706 -10.272155 0 909400 -10.272427 -10.272427 -1.6572924 -3.5563135 -4.1993706 2.7838068 -10.272427 0 909500 -10.272469 -10.272469 0.44807686 -0.2914988 0.23389525 1.4018342 -10.272469 0 909600 -10.272474 -10.272474 0.20544296 0.1814964 -0.062635526 0.497468 -10.272474 0 909700 -10.272475 -10.272475 0.077727819 -0.083665775 0.10449873 0.2123505 -10.272475 0 909800 -10.272476 -10.272476 0.00035218081 0.017412933 -0.012715505 -0.003640886 -10.272476 0 909900 -10.272476 -10.272476 0.0012733729 0.020797508 -0.0034876332 -0.013489756 -10.272476 0 910000 -10.272476 -10.272476 0.00071553823 -0.0029441781 0.0016512919 0.0034395009 -10.272476 0 910096 -10.272476 -10.272476 3.7557494e-08 1.9400957e-05 1.0829759e-05 -3.0118044e-05 -10.272476 0 Loop time of 14.6479 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2721554168 -10.2724760838 -10.2724760838 Force two-norm initial, final = 0.069895 4.81423e-07 Force max component initial, final = 0.0604362 9.74675e-08 Final line search alpha, max atom move = 0.5 4.87338e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 97.74 Neigh | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.30 Comm | 0.07559 | 0.07559 | 0.07559 | 0.0 | 0.52 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.2102 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139536 ave 139536 max 139536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139536 Ave neighs/atom = 1202.9 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 : 910096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910096 -10.274464 -10.274464 -3.7313301 -10.856341 9.7353066 -10.072956 -10.274464 0 910100 -10.274493 -10.274493 8.5129151 0.0098212866 14.274333 11.254591 -10.274493 0 910200 -10.274535 -10.274535 -0.22451978 -0.038139792 -0.20883623 -0.42658332 -10.274535 0 910300 -10.274536 -10.274536 -0.18496374 -0.2446683 -0.18093511 -0.12928782 -10.274536 0 910400 -10.274536 -10.274536 -0.10800888 -0.07320244 -0.21164564 -0.039178565 -10.274536 0 910500 -10.274537 -10.274537 0.0058070001 0.019017337 -0.0010589429 -0.00053739402 -10.274537 0 910600 -10.274537 -10.274537 0.00075322428 0.0011440286 0.00058811659 0.0005275277 -10.274537 0 910700 -10.274537 -10.274537 0.00010303915 8.0394447e-05 0.00017043067 5.8292331e-05 -10.274537 0 910732 -10.274537 -10.274537 -1.6728592e-05 8.8086627e-06 -5.8936618e-05 -5.7820474e-08 -10.274537 0 Loop time of 12.8357 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2744642885 -10.2745365387 -10.2745365387 Force two-norm initial, final = 0.0467364 1.97276e-07 Force max component initial, final = 0.0283487 1.53838e-07 Final line search alpha, max atom move = 0.5 7.69188e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 97.95 Neigh | 0.012808 | 0.012808 | 0.012808 | 0.0 | 0.10 Comm | 0.06508 | 0.06508 | 0.06508 | 0.0 | 0.51 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.1842 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139588 ave 139588 max 139588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139588 Ave neighs/atom = 1203.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910732 -10.274012 -10.274012 1.0001585 -10.869274 11.229773 2.6399769 -10.274012 0 910800 -10.274029 -10.274029 -0.017825023 0.058061313 -0.058169013 -0.05336737 -10.274029 0 910900 -10.274029 -10.274029 -0.047602856 0.054053955 -0.059228087 -0.13763444 -10.274029 0 911000 -10.27403 -10.27403 0.043068394 0.094769111 0.048451774 -0.014015703 -10.27403 0 911100 -10.27403 -10.27403 -0.0023000904 -0.027411355 0.025761603 -0.0052505197 -10.27403 0 911200 -10.27403 -10.27403 -0.0013363904 -0.021707138 0.0046976039 0.013000363 -10.27403 0 911300 -10.27403 -10.27403 -3.4453718e-05 -0.00030402843 -0.00020559523 0.0004062625 -10.27403 0 911400 -10.27403 -10.27403 -5.8353357e-06 -4.62712e-05 -3.7534696e-05 6.6299889e-05 -10.27403 0 911444 -10.27403 -10.27403 4.3092859e-07 5.2921986e-07 3.3057407e-07 4.3299184e-07 -10.27403 0 Loop time of 14.4229 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2740124628 -10.2740296199 -10.2740296199 Force two-norm initial, final = 0.0414613 9.75213e-08 Force max component initial, final = 0.0293202 2.29507e-08 Final line search alpha, max atom move = 0.5 1.14753e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.139 | 14.139 | 14.139 | 0.0 | 98.03 Neigh | 0.003803 | 0.003803 | 0.003803 | 0.0 | 0.03 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 0.51 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.01 Other | | 0.2063 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139830 ave 139830 max 139830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139830 Ave neighs/atom = 1205.43 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 : 911444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911444 -10.27161 -10.27161 4.5758418 -9.9501928 11.604151 12.073567 -10.27161 0 911500 -10.271689 -10.271689 -0.073914553 0.41084288 -0.38476426 -0.24782228 -10.271689 0 911600 -10.271694 -10.271694 0.065599702 0.12740193 0.04159588 0.027801294 -10.271694 0 911700 -10.271695 -10.271695 -0.016675606 -0.0018317549 0.0056048816 -0.053799945 -10.271695 0 911800 -10.271695 -10.271695 -0.037747936 -0.056701397 -0.012613139 -0.043929272 -10.271695 0 911900 -10.271695 -10.271695 0.011529624 0.0049373872 0.020888661 0.008762824 -10.271695 0 912000 -10.271695 -10.271695 -0.0010187038 -0.00082975389 -0.00105244 -0.0011739175 -10.271695 0 912100 -10.271695 -10.271695 1.140334e-05 4.495844e-05 -4.9937501e-05 3.9189079e-05 -10.271695 0 912200 -10.271695 -10.271695 6.7649799e-06 3.6901167e-05 6.0699255e-06 -2.2676153e-05 -10.271695 0 912300 -10.271695 -10.271695 3.762907e-08 6.2623631e-08 2.5475334e-08 2.4788246e-08 -10.271695 0 912400 -10.271695 -10.271695 -6.1372573e-09 -8.1306021e-09 -7.5675731e-09 -2.7135967e-09 -10.271695 0 912420 -10.271695 -10.271695 -8.5934811e-10 2.786503e-12 -7.1816296e-10 -1.8626679e-09 -10.271695 0 Loop time of 19.6678 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 = -10.2716102296 -10.2716945922 -10.2716945922 Force two-norm initial, final = 0.0514028 6.71235e-12 Force max component initial, final = 0.0315242 4.86322e-12 Final line search alpha, max atom move = 1 4.86322e-12 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 97.96 Neigh | 0.019797 | 0.019797 | 0.019797 | 0.0 | 0.10 Comm | 0.099265 | 0.099265 | 0.099265 | 0.0 | 0.50 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.2806 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139846 ave 139846 max 139846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139846 Ave neighs/atom = 1205.57 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912420 -10.268273 -10.268273 6.4888815 -8.5443528 10.905683 17.105314 -10.268273 0 912500 -10.268425 -10.268425 -0.053660083 -0.085131207 -0.049944008 -0.025905033 -10.268425 0 912600 -10.268426 -10.268426 -0.055705497 -0.053945409 -0.075304361 -0.037866722 -10.268426 0 912700 -10.268426 -10.268426 -0.00027550262 0.0099721655 -0.10104051 0.090241835 -10.268426 0 912800 -10.268426 -10.268426 0.0033729934 0.016168305 -0.0057307509 -0.00031857389 -10.268426 0 912900 -10.268426 -10.268426 -0.01550339 -0.016563952 -0.012057116 -0.017889102 -10.268426 0 913000 -10.268426 -10.268426 0.0048188556 -0.0048437399 0.010923512 0.0083767946 -10.268426 0 913100 -10.268426 -10.268426 0.0016417153 0.0087040063 -0.0040861461 0.00030728572 -10.268426 0 913200 -10.268426 -10.268426 -6.1354546e-07 -0.00041287014 -0.00027209912 0.00068312862 -10.268426 0 913300 -10.268426 -10.268426 -5.2350179e-05 -8.9130278e-05 -5.8441274e-05 -9.4789847e-06 -10.268426 0 913400 -10.268426 -10.268426 -4.9525845e-06 5.8123768e-07 -8.6947463e-06 -6.7442447e-06 -10.268426 0 913477 -10.268426 -10.268426 -8.8618991e-09 4.0173071e-09 -1.8437544e-08 -1.2165461e-08 -10.268426 0 Loop time of 21.4595 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2682727228 -10.2684263702 -10.2684263702 Force two-norm initial, final = 0.0584141 5.48112e-09 Force max component initial, final = 0.0446684 1.4003e-09 Final line search alpha, max atom move = 0.5 7.00151e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.021 | 21.021 | 21.021 | 0.0 | 97.96 Neigh | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.10 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.50 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.01 Other | | 0.3069 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139838 ave 139838 max 139838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139838 Ave neighs/atom = 1205.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913477 -10.2648 -10.2648 6.969533 -6.9066608 9.4735444 18.341715 -10.2648 0 913500 -10.26495 -10.26495 1.8005803 3.6671676 2.458224 -0.72365078 -10.26495 0 913600 -10.26497 -10.26497 -0.00053848619 -0.00028877531 0.0019253912 -0.0032520744 -10.26497 0 913700 -10.264971 -10.264971 0.00044190397 -0.00031432097 0.0020710399 -0.00043100704 -10.264971 0 913800 -10.264971 -10.264971 0.00098615741 0.0014595677 0.00079105271 0.00070785179 -10.264971 0 913900 -10.264971 -10.264971 0.0010560849 0.00037665363 0.0019940043 0.00079759693 -10.264971 0 914000 -10.264971 -10.264971 1.6713199e-05 -1.0698051e-05 7.4437005e-05 -1.3599356e-05 -10.264971 0 914100 -10.264971 -10.264971 -4.5620344e-05 0.00014646576 -0.00013773761 -0.00014558918 -10.264971 0 914193 -10.264971 -10.264971 -1.6669567e-08 6.5782874e-08 -5.588635e-08 -5.9905225e-08 -10.264971 0 Loop time of 14.5486 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.264800292 -10.2649705172 -10.2649705172 Force two-norm initial, final = 0.057916 3.97304e-09 Force max component initial, final = 0.0479068 6.55023e-10 Final line search alpha, max atom move = 0.5 3.27512e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.24 | 14.24 | 14.24 | 0.0 | 97.88 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 0.17 Comm | 0.074499 | 0.074499 | 0.074499 | 0.0 | 0.51 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.01 Other | | 0.2086 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139857 ave 139857 max 139857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139857 Ave neighs/atom = 1205.66 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 : 914193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914193 -10.261694 -10.261694 6.3402618 -5.3238037 7.645051 16.699538 -10.261694 0 914200 -10.261791 -10.261791 1.3875437 1.2951415 1.511952 1.3555376 -10.261791 0 914300 -10.261833 -10.261833 0.14726372 0.29062323 0.12199904 0.029168887 -10.261833 0 914400 -10.261834 -10.261834 -0.0068925466 0.21690562 -0.10231411 -0.13526915 -10.261834 0 914500 -10.261834 -10.261834 0.047731512 -0.012878846 0.096673627 0.059399754 -10.261834 0 914600 -10.261834 -10.261834 -0.00075046531 -0.0094434679 -0.0020581465 0.0092502185 -10.261834 0 914700 -10.261834 -10.261834 0.003428247 0.00079152105 0.0042005537 0.0052926664 -10.261834 0 914740 -10.261834 -10.261834 -3.7984158e-05 0.001892812 -0.0010762592 -0.00093050526 -10.261834 0 Loop time of 10.9744 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2616939838 -10.2618341633 -10.2618341633 Force two-norm initial, final = 0.0509474 7.02963e-06 Force max component initial, final = 0.0436273 4.94648e-06 Final line search alpha, max atom move = 1 4.94648e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 97.93 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 0.12 Comm | 0.055769 | 0.055769 | 0.055769 | 0.0 | 0.51 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.1576 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139760 ave 139760 max 139760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139760 Ave neighs/atom = 1204.83 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914740 -10.259232 -10.259232 5.0808286 -3.827895 5.6854164 13.384964 -10.259232 0 914800 -10.259319 -10.259319 -0.063595969 -0.018928807 -0.051316859 -0.12054224 -10.259319 0 914900 -10.259321 -10.259321 -0.27645434 -0.18162123 -0.41587059 -0.23187121 -10.259321 0 915000 -10.259322 -10.259322 0.22054961 0.3024785 0.096179877 0.26299045 -10.259322 0 915100 -10.259322 -10.259322 0.052503578 0.070962565 0.021565439 0.064982731 -10.259322 0 915200 -10.259322 -10.259322 0.00087615292 0.0028161631 -0.00019068881 2.9844593e-06 -10.259322 0 915300 -10.259322 -10.259322 -9.6664504e-05 0.00060324466 -0.00030052894 -0.00059270923 -10.259322 0 915400 -10.259322 -10.259322 -3.1408094e-05 -3.404447e-05 -2.5706958e-05 -3.4472854e-05 -10.259322 0 915446 -10.259322 -10.259322 -4.9763135e-09 2.1327519e-07 -3.5089418e-07 1.2269005e-07 -10.259322 0 Loop time of 14.2644 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2592315135 -10.2593218769 -10.2593218769 Force two-norm initial, final = 0.0400973 2.62969e-08 Force max component initial, final = 0.0349752 5.71609e-09 Final line search alpha, max atom move = 0.5 2.85805e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 97.99 Neigh | 0.0090587 | 0.0090587 | 0.0090587 | 0.0 | 0.06 Comm | 0.072027 | 0.072027 | 0.072027 | 0.0 | 0.50 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.2044 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139720 ave 139720 max 139720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139720 Ave neighs/atom = 1204.48 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915446 -10.257559 -10.257559 3.4810237 -2.4341504 3.7087827 9.1684389 -10.257559 0 915500 -10.2576 -10.2576 0.29213747 0.0024864797 1.1722713 -0.29834542 -10.2576 0 915600 -10.257601 -10.257601 0.087875484 0.011763815 0.1895059 0.062356738 -10.257601 0 915700 -10.257602 -10.257602 -0.033594967 -0.077474255 0.023782953 -0.047093599 -10.257602 0 915800 -10.257602 -10.257602 -0.057731397 -0.057144502 -0.048463801 -0.067585888 -10.257602 0 915900 -10.257602 -10.257602 0.010120767 0.015622738 0.011218504 0.0035210594 -10.257602 0 916000 -10.257602 -10.257602 -0.0062771171 -0.0061679467 -0.0093435004 -0.0033199042 -10.257602 0 916024 -10.257602 -10.257602 0.00066964141 0.00041197624 2.406611e-06 0.0015945414 -10.257602 0 Loop time of 11.6785 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2575587317 -10.2576016728 -10.2576016728 Force two-norm initial, final = 0.0271736 4.73023e-06 Force max component initial, final = 0.0239614 4.1672e-06 Final line search alpha, max atom move = 1 4.1672e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.433 | 11.433 | 11.433 | 0.0 | 97.90 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.16 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 0.51 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.1666 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139627 ave 139627 max 139627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139627 Ave neighs/atom = 1203.68 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 : 916024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916024 -10.256746 -10.256746 1.6899558 -1.1592004 1.7742126 4.4548551 -10.256746 0 916100 -10.256756 -10.256756 0.01632238 -0.045085197 0.024905885 0.069146451 -10.256756 0 916200 -10.256757 -10.256757 -0.064166513 -0.049733022 -0.084517628 -0.058248888 -10.256757 0 916300 -10.256757 -10.256757 0.0009380112 -0.00065426931 0.00032321992 0.003145083 -10.256757 0 916400 -10.256757 -10.256757 0.0033072478 0.0043926332 0.005170874 0.00035823624 -10.256757 0 916500 -10.256757 -10.256757 0.0016193294 -0.0010480967 0.00092647588 0.0049796091 -10.256757 0 916546 -10.256757 -10.256757 0.0012185756 0.002169391 0.0027478061 -0.0012614703 -10.256757 0 Loop time of 10.4395 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2567458569 -10.256756883 -10.256756883 Force two-norm initial, final = 0.013185 9.76765e-06 Force max component initial, final = 0.011644 7.18248e-06 Final line search alpha, max atom move = 1 7.18248e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.95 Neigh | 0.0092862 | 0.0092862 | 0.0092862 | 0.0 | 0.09 Comm | 0.053049 | 0.053049 | 0.053049 | 0.0 | 0.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.1504 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139605 ave 139605 max 139605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139605 Ave neighs/atom = 1203.49 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916546 -10.25682 -10.25682 -0.10229958 0.098591148 -0.0964112 -0.30907869 -10.25682 0 916600 -10.256821 -10.256821 0.011486513 0.01362996 0.023212463 -0.0023828833 -10.256821 0 916700 -10.256821 -10.256821 0.022079365 0.03004716 0.053372064 -0.017181129 -10.256821 0 916800 -10.256821 -10.256821 0.002237438 0.0011018341 -0.010555124 0.016165604 -10.256821 0 916900 -10.256821 -10.256821 -7.8155817e-05 -8.1210078e-05 -7.3556789e-05 -7.9700585e-05 -10.256821 0 917000 -10.256821 -10.256821 0.0019616375 0.0016942018 0.0022852637 0.001905447 -10.256821 0 917100 -10.256821 -10.256821 -2.3447808e-05 -6.2744122e-05 9.4685056e-06 -1.7067808e-05 -10.256821 0 917200 -10.256821 -10.256821 3.0351297e-08 1.7001732e-06 9.9412313e-07 -2.6032425e-06 -10.256821 0 917252 -10.256821 -10.256821 2.4802897e-10 1.1247056e-09 -1.8434468e-09 1.4628281e-09 -10.256821 0 Loop time of 14.2528 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256819766 -10.2568207522 -10.2568207522 Force two-norm initial, final = 0.00120071 1.10286e-09 Force max component initial, final = 0.000807908 2.2431e-10 Final line search alpha, max atom move = 0.5 1.12155e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.974 | 13.974 | 13.974 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072391 | 0.072391 | 0.072391 | 0.0 | 0.51 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139609 ave 139609 max 139609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139609 Ave neighs/atom = 1203.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917252 -10.257777 -10.257777 -1.8642497 1.308193 -1.9246059 -4.9763361 -10.257777 0 917300 -10.257791 -10.257791 0.12412155 0.14490577 0.024851623 0.20260724 -10.257791 0 917400 -10.257791 -10.257791 -0.0018755292 -0.010936852 -0.00037424725 0.0056845113 -10.257791 0 917500 -10.257791 -10.257791 -0.0001670757 -0.0007991794 -0.00018465674 0.00048260904 -10.257791 0 917600 -10.257791 -10.257791 -0.00028352546 -0.00096979402 -0.00046747137 0.00058668902 -10.257791 0 917606 -10.257791 -10.257791 -2.7635877e-06 8.2657206e-05 -5.81356e-05 -3.2812368e-05 -10.257791 0 Loop time of 7.13816 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2577771999 -10.2577910846 -10.2577910846 Force two-norm initial, final = 0.0146746 4.94667e-07 Force max component initial, final = 0.0130077 2.1604e-07 Final line search alpha, max atom move = 0.5 1.0802e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9892 | 6.9892 | 6.9892 | 0.0 | 97.91 Neigh | 0.0090299 | 0.0090299 | 0.0090299 | 0.0 | 0.13 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 0.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.01 Other | | 0.1028 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139600 ave 139600 max 139600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139600 Ave neighs/atom = 1203.45 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917606 -10.259582 -10.259582 -3.4809338 2.5839753 -3.7304196 -9.2963571 -10.259582 0 917700 -10.259629 -10.259629 -0.017532667 -0.014200338 -0.016689335 -0.021708328 -10.259629 0 917800 -10.259629 -10.259629 -0.0084869913 -0.021069939 -0.0031117331 -0.0012793022 -10.259629 0 917900 -10.259629 -10.259629 -0.0080806641 -0.01232427 -0.0048200233 -0.0070976996 -10.259629 0 918000 -10.259629 -10.259629 -0.012133143 -0.015728598 -0.0088595335 -0.011811297 -10.259629 0 918100 -10.259629 -10.259629 -0.00028490653 -0.0046860619 0.0010427245 0.0027886178 -10.259629 0 918200 -10.259629 -10.259629 6.3111927e-05 9.472964e-07 9.9483852e-05 8.8904633e-05 -10.259629 0 918300 -10.259629 -10.259629 2.8177255e-06 4.1572175e-06 5.6446942e-06 -1.3487351e-06 -10.259629 0 918329 -10.259629 -10.259629 -2.0422936e-08 7.5201439e-08 4.3879147e-09 -1.4085816e-07 -10.259629 0 Loop time of 14.5617 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2595819234 -10.2596289155 -10.2596289155 Force two-norm initial, final = 0.0275977 1.2037e-09 Force max component initial, final = 0.0242983 3.68175e-10 Final line search alpha, max atom move = 0.5 1.84087e-10 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 97.87 Neigh | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.17 Comm | 0.074902 | 0.074902 | 0.074902 | 0.0 | 0.51 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2092 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139642 ave 139642 max 139642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139642 Ave neighs/atom = 1203.81 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 : 918329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918329 -10.26215 -10.26215 -4.898446 3.7913242 -5.4654245 -13.021238 -10.26215 0 918400 -10.262235 -10.262235 -0.73474639 -0.76387792 -1.3394335 -0.10092782 -10.262235 0 918500 -10.26224 -10.26224 0.0024533274 -0.08766293 0.41421293 -0.31919001 -10.26224 0 918600 -10.262241 -10.262241 0.12866295 0.14896207 0.27960655 -0.042579776 -10.262241 0 918700 -10.262243 -10.262243 -0.046211871 0.015086936 -0.1375136 -0.01620895 -10.262243 0 918800 -10.262243 -10.262243 0.015078245 0.0085716855 0.030434519 0.0062285295 -10.262243 0 918900 -10.262243 -10.262243 1.132569e-05 0.00079682666 6.7687239e-05 -0.00083053683 -10.262243 0 919000 -10.262243 -10.262243 3.0185335e-06 3.5011697e-05 -3.6775858e-06 -2.2278511e-05 -10.262243 0 919039 -10.262243 -10.262243 -2.9870378e-08 -1.6709598e-07 3.0341869e-08 4.7142978e-08 -10.262243 0 Loop time of 14.2565 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2621497895 -10.2622427762 -10.2622427762 Force two-norm initial, final = 0.0389865 2.64707e-08 Force max component initial, final = 0.0340299 6.9796e-09 Final line search alpha, max atom move = 0.5 3.4898e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 97.92 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 0.13 Comm | 0.073087 | 0.073087 | 0.073087 | 0.0 | 0.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.2037 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139576 ave 139576 max 139576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139576 Ave neighs/atom = 1203.24 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 : 919039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919039 -10.265312 -10.265312 -5.9479499 5.0943152 -7.1799836 -15.758181 -10.265312 0 919100 -10.265442 -10.265442 -0.52583824 -0.057331881 -1.0039318 -0.51625103 -10.265442 0 919200 -10.265448 -10.265448 -0.51333261 -0.10503509 -0.64982169 -0.78514104 -10.265448 0 919300 -10.26545 -10.26545 0.043342097 0.036451849 0.17306583 -0.079491391 -10.26545 0 919400 -10.26545 -10.26545 -0.16448619 -0.31156261 0.087119315 -0.26901529 -10.26545 0 919500 -10.26545 -10.26545 0.015182029 0.039849648 0.044575224 -0.038878786 -10.26545 0 919600 -10.26545 -10.26545 0.0075802214 0.006615281 0.0090986027 0.0070267804 -10.26545 0 919700 -10.26545 -10.26545 0.0050683902 0.001728668 0.0069517615 0.0065247411 -10.26545 0 919800 -10.26545 -10.26545 0.0012130177 0.0017582714 0.0012635019 0.0006172799 -10.26545 0 919900 -10.26545 -10.26545 4.2569732e-05 -0.00028440191 -0.00015849523 0.00057060634 -10.26545 0 920000 -10.26545 -10.26545 -0.00034124695 -0.00057486968 -0.00065591842 0.00020704725 -10.26545 0 920100 -10.26545 -10.26545 0.00022053227 0.0001744519 0.00018978202 0.0002973629 -10.26545 0 920200 -10.26545 -10.26545 4.4038803e-05 -5.876528e-05 -0.00017469529 0.00036557698 -10.26545 0 920300 -10.26545 -10.26545 9.5565458e-05 -1.986057e-05 1.6717947e-05 0.000289839 -10.26545 0 920335 -10.26545 -10.26545 -0.00017526171 -0.00024139642 -0.00026299297 -2.1395748e-05 -10.26545 0 Loop time of 26.1893 on 1 procs for 1296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2653118906 -10.2654501212 -10.2654501212 Force two-norm initial, final = 0.0480874 9.39005e-07 Force max component initial, final = 0.0411755 6.87094e-07 Final line search alpha, max atom move = 1 6.87094e-07 Iterations, force evaluations = 1296 2589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.651 | 25.651 | 25.651 | 0.0 | 97.94 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 0.09 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.51 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 0.378 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 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 : 920335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920335 -10.268762 -10.268762 -6.3603116 6.5080946 -8.7715888 -16.817441 -10.268762 0 920400 -10.268922 -10.268922 -0.018203997 0.13949828 -0.28506178 0.090951501 -10.268922 0 920500 -10.268923 -10.268923 0.041820371 0.029447157 0.022782169 0.073231785 -10.268923 0 920600 -10.268923 -10.268923 -0.019850243 0.0086671604 -0.035923077 -0.032294813 -10.268923 0 920700 -10.268923 -10.268923 0.0011805277 -0.00025584796 0.0025691743 0.0012282566 -10.268923 0 920800 -10.268923 -10.268923 -0.0010314793 -0.00079652558 -0.0011791761 -0.0011187363 -10.268923 0 920900 -10.268923 -10.268923 -9.2952655e-06 1.7426376e-05 -4.628967e-05 9.7749742e-07 -10.268923 0 921000 -10.268923 -10.268923 2.4393812e-06 2.1018269e-07 4.9154161e-06 2.1925449e-06 -10.268923 0 921047 -10.268923 -10.268923 3.9461698e-09 3.3831192e-09 4.1613714e-09 4.2940189e-09 -10.268923 0 Loop time of 14.3844 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2687623708 -10.268923474 -10.268923474 Force two-norm initial, final = 0.0533477 3.48788e-11 Force max component initial, final = 0.0439342 1.12184e-11 Final line search alpha, max atom move = 0.5 5.60919e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.075 | 14.075 | 14.075 | 0.0 | 97.85 Neigh | 0.02813 | 0.02813 | 0.02813 | 0.0 | 0.20 Comm | 0.073698 | 0.073698 | 0.073698 | 0.0 | 0.51 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.01 Other | | 0.2061 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139670 ave 139670 max 139670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139670 Ave neighs/atom = 1204.05 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 : 921047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921047 -10.271984 -10.271984 -5.8427527 8.0154742 -10.101015 -15.442717 -10.271984 0 921100 -10.27212 -10.27212 -0.74106214 0.078891348 -2.5201921 0.21811436 -10.27212 0 921200 -10.272123 -10.272123 0.11019713 0.15558396 0.08823913 0.086768309 -10.272123 0 921300 -10.272124 -10.272124 -0.0085650106 -0.0095345748 -0.00052915507 -0.015631302 -10.272124 0 921400 -10.272124 -10.272124 0.00022008812 -0.0027128397 0.0016891052 0.0016839989 -10.272124 0 921445 -10.272124 -10.272124 2.0334977e-05 -7.0196518e-05 0.00011976027 1.1441177e-05 -10.272124 0 Loop time of 7.86881 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2719843864 -10.272123513 -10.272123513 Force two-norm initial, final = 0.0533655 4.80627e-07 Force max component initial, final = 0.0403339 3.12784e-07 Final line search alpha, max atom move = 1 3.12784e-07 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6967 | 7.6967 | 7.6967 | 0.0 | 97.81 Neigh | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.24 Comm | 0.040771 | 0.040771 | 0.040771 | 0.0 | 0.52 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Other | | 0.1119 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139683 ave 139683 max 139683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139683 Ave neighs/atom = 1204.16 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 : 921445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921445 -10.274204 -10.274204 -3.9492962 9.5450731 -10.929478 -10.463484 -10.274204 0 921500 -10.274273 -10.274273 0.57921263 1.0262238 0.54322335 0.1681908 -10.274273 0 921600 -10.274274 -10.274274 0.27371787 0.27813302 0.40278679 0.14023379 -10.274274 0 921700 -10.274274 -10.274274 -0.048587086 -0.17543764 0.067635468 -0.037959088 -10.274274 0 921800 -10.274275 -10.274275 0.0045648746 0.0021156792 0.0073472343 0.0042317102 -10.274275 0 921900 -10.274275 -10.274275 0.0026345981 0.0061549151 0.00029482335 0.0014540558 -10.274275 0 922000 -10.274275 -10.274275 0.0001502378 5.6747052e-05 0.00038622518 7.7411659e-06 -10.274275 0 922100 -10.274275 -10.274275 2.7427561e-05 -1.7468852e-05 4.88074e-05 5.0944134e-05 -10.274275 0 922164 -10.274275 -10.274275 4.6596338e-07 -1.9096674e-05 4.6657612e-05 -2.6163048e-05 -10.274275 0 Loop time of 14.3858 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2742044916 -10.274274558 -10.274274558 Force two-norm initial, final = 0.0471578 1.48524e-07 Force max component initial, final = 0.0285404 1.2185e-07 Final line search alpha, max atom move = 1 1.2185e-07 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.086 | 14.086 | 14.086 | 0.0 | 97.91 Neigh | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.13 Comm | 0.073762 | 0.073762 | 0.073762 | 0.0 | 0.51 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.01 Other | | 0.2071 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139416 ave 139416 max 139416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139416 Ave neighs/atom = 1201.86 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 : 922164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922164 -10.274463 -10.274463 -0.36003422 10.869466 -11.005408 -0.94416032 -10.274463 0 922200 -10.274477 -10.274477 -0.27550794 -0.059828941 -0.62368886 -0.14300603 -10.274477 0 922300 -10.274477 -10.274477 -0.0080391462 -0.025211797 -0.0057892736 0.0068836324 -10.274477 0 922400 -10.274478 -10.274478 -0.0056658922 -0.00084967084 -0.018437359 0.0022893529 -10.274478 0 922500 -10.274478 -10.274478 -0.029576131 -0.070874133 -0.031329635 0.013475373 -10.274478 0 922600 -10.274478 -10.274478 2.2801877e-05 -0.0014598535 0.00059389034 0.00093436875 -10.274478 0 922700 -10.274478 -10.274478 -0.00096526054 -0.0010732955 -0.0011267613 -0.00069572478 -10.274478 0 922800 -10.274478 -10.274478 -0.00040184541 -0.00015711291 -0.00079161136 -0.00025681197 -10.274478 0 922882 -10.274478 -10.274478 -3.230389e-07 -4.2356935e-06 -6.3088683e-06 9.5754452e-06 -10.274478 0 Loop time of 14.3229 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2744629808 -10.2744775285 -10.2744775285 Force two-norm initial, final = 0.040518 4.93949e-08 Force max component initial, final = 0.0287349 2.50015e-08 Final line search alpha, max atom move = 0.5 1.25008e-08 Iterations, force evaluations = 718 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 98.02 Neigh | 0.0051262 | 0.0051262 | 0.0051262 | 0.0 | 0.04 Comm | 0.072336 | 0.072336 | 0.072336 | 0.0 | 0.51 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.2053 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139390 Ave neighs/atom = 1201.64 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 : 922882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922882 -10.271944 -10.271944 4.7189579 11.532163 -10.098828 12.723538 -10.271944 0 922900 -10.272029 -10.272029 0.56993521 0.90750695 0.23837961 0.56391908 -10.272029 0 923000 -10.272043 -10.272043 0.099230696 0.068539621 0.26637229 -0.037219825 -10.272043 0 923100 -10.272044 -10.272044 -0.14701068 -0.22466168 -0.081547339 -0.13482303 -10.272044 0 923200 -10.272044 -10.272044 -0.0031770532 -0.0073804915 -0.010206319 0.0080556513 -10.272044 0 923300 -10.272044 -10.272044 -0.0031966639 -0.0057526048 -0.010968913 0.0071315259 -10.272044 0 923400 -10.272044 -10.272044 -0.00014298888 -5.6023328e-05 -0.00010020774 -0.00027273557 -10.272044 0 923500 -10.272044 -10.272044 4.8003981e-05 6.1625016e-05 6.6609098e-05 1.577783e-05 -10.272044 0 923588 -10.272044 -10.272044 -2.5713433e-09 2.2500544e-07 -2.0008014e-07 -3.2639331e-08 -10.272044 0 Loop time of 14.2565 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2719438403 -10.2720439517 -10.2720439517 Force two-norm initial, final = 0.0526563 3.23472e-09 Force max component initial, final = 0.0332206 5.96959e-10 Final line search alpha, max atom move = 0.5 2.9848e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.965 | 13.965 | 13.965 | 0.0 | 97.95 Neigh | 0.0132 | 0.0132 | 0.0132 | 0.0 | 0.09 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 0.51 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2052 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923588 -10.266488 -10.266488 10.395789 11.077762 -8.3021527 28.411758 -10.266488 0 923600 -10.266812 -10.266812 -5.369836 -3.0139026 -5.8049329 -7.2906724 -10.266812 0 923700 -10.266892 -10.266892 -0.062398947 -0.19816594 0.10779599 -0.096826891 -10.266892 0 923800 -10.266893 -10.266893 -0.13652366 -0.32291909 0.030965648 -0.11761754 -10.266893 0 923900 -10.266893 -10.266893 -0.026037828 0.040158097 -0.11554113 -0.0027304492 -10.266893 0 924000 -10.266893 -10.266893 0.0034232809 0.00010441174 0.0070728217 0.0030926094 -10.266893 0 924100 -10.266893 -10.266893 0.00076915565 0.0005061521 0.0013091338 0.00049218104 -10.266893 0 924200 -10.266893 -10.266893 0.00072205882 0.0019825505 0.00029176312 -0.0001081372 -10.266893 0 924294 -10.266893 -10.266893 -2.0414214e-07 4.6157844e-06 7.3381771e-06 -1.2566388e-05 -10.266893 0 Loop time of 14.2505 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2664880698 -10.2668927892 -10.2668927892 Force two-norm initial, final = 0.0843393 1.81169e-07 Force max component initial, final = 0.0741927 3.64778e-08 Final line search alpha, max atom move = 0.5 1.82389e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 97.83 Neigh | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.21 Comm | 0.073145 | 0.073145 | 0.073145 | 0.0 | 0.51 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2038 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139341 ave 139341 max 139341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139341 Ave neighs/atom = 1201.22 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 : 924294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924294 -10.258809 -10.258809 15.128209 9.3594022 -6.1267105 42.151936 -10.258809 0 924300 -10.259367 -10.259367 -6.605809 -3.6902754 -14.65161 -1.4755416 -10.259367 0 924400 -10.259626 -10.259626 -0.22765497 -0.19103121 -0.22346653 -0.26846715 -10.259626 0 924500 -10.259629 -10.259629 -0.019776255 0.015498451 0.01652701 -0.091354226 -10.259629 0 924600 -10.25963 -10.25963 0.091814615 0.060665827 0.1026204 0.11215761 -10.25963 0 924700 -10.25963 -10.25963 0.0024912104 0.0015148063 0.0034586662 0.0025001587 -10.25963 0 924800 -10.25963 -10.25963 0.0035636386 0.0021197292 0.0053333374 0.0032378492 -10.25963 0 924900 -10.25963 -10.25963 1.9129135e-07 7.5739288e-06 -5.6144715e-06 -1.3855833e-06 -10.25963 0 924998 -10.25963 -10.25963 2.7795831e-07 9.46773e-07 -2.2000885e-07 1.0711077e-07 -10.25963 0 Loop time of 14.2007 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588094714 -10.2596300556 -10.2596300556 Force two-norm initial, final = 0.116707 5.0792e-09 Force max component initial, final = 0.110108 2.47431e-09 Final line search alpha, max atom move = 0.5 1.23715e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 97.65 Neigh | 0.054783 | 0.054783 | 0.054783 | 0.0 | 0.39 Comm | 0.07398 | 0.07398 | 0.07398 | 0.0 | 0.52 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.01 Other | | 0.2042 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139311 ave 139311 max 139311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139311 Ave neighs/atom = 1200.96 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 : 924998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924998 -10.250064 -10.250064 18.064033 6.8669181 -4.0847814 51.409961 -10.250064 0 925000 -10.250133 -10.250133 -0.24809064 2.3931768 3.6640165 -6.8014652 -10.250133 0 925100 -10.251172 -10.251172 -0.65331455 -0.9518836 -0.19120411 -0.81685595 -10.251172 0 925200 -10.251206 -10.251206 -0.12956115 0.38923705 0.76507658 -1.5429971 -10.251206 0 925300 -10.25121 -10.25121 0.17019305 -0.10492505 0.2511651 0.3643391 -10.25121 0 925400 -10.251211 -10.251211 -0.015635422 -0.0011875693 -0.026969671 -0.018749025 -10.251211 0 925500 -10.251211 -10.251211 0.055744911 0.073702434 0.033950393 0.059581908 -10.251211 0 925600 -10.251211 -10.251211 -8.4615635e-05 -0.00020001848 8.2431361e-05 -0.00013625979 -10.251211 0 925699 -10.251211 -10.251211 7.3539069e-05 0.00011304504 1.5568528e-05 9.2003638e-05 -10.251211 0 Loop time of 14.2477 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.250063779 -10.2512106983 -10.2512106983 Force two-norm initial, final = 0.139317 4.04635e-07 Force max component initial, final = 0.134354 2.95625e-07 Final line search alpha, max atom move = 1 2.95625e-07 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 97.44 Neigh | 0.083385 | 0.083385 | 0.083385 | 0.0 | 0.59 Comm | 0.076237 | 0.076237 | 0.076237 | 0.0 | 0.54 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.2042 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139164 ave 139164 max 139164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139164 Ave neighs/atom = 1199.69 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 : 925699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925699 -10.241251 -10.241251 18.97914 4.1896781 -2.5068661 55.254608 -10.241251 0 925700 -10.241316 -10.241316 -10.905749 -12.693266 -14.130199 -5.8937825 -10.241316 0 925800 -10.242509 -10.242509 -0.611399 0.073034791 -0.51567358 -1.3915582 -10.242509 0 925900 -10.242518 -10.242518 -0.74881373 -0.1177745 -1.3637959 -0.76487078 -10.242518 0 926000 -10.242523 -10.242523 -0.14292704 -0.24871171 -0.23219539 0.052125971 -10.242523 0 926100 -10.242524 -10.242524 -0.026534031 -0.037934738 -0.021100233 -0.020567122 -10.242524 0 926200 -10.242524 -10.242524 -0.0063082064 -0.0040891888 -0.012063956 -0.0027714748 -10.242524 0 926300 -10.242524 -10.242524 0.001183534 0.00076198683 0.0009779242 0.0018106909 -10.242524 0 926324 -10.242524 -10.242524 0.00063517902 0.0012030565 0.00053606928 0.00016641128 -10.242524 0 Loop time of 12.4281 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2412505914 -10.242523643 -10.242523643 Force two-norm initial, final = 0.148556 3.62778e-06 Force max component initial, final = 0.144485 3.1482e-06 Final line search alpha, max atom move = 1 3.1482e-06 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 97.66 Neigh | 0.047367 | 0.047367 | 0.047367 | 0.0 | 0.38 Comm | 0.064858 | 0.064858 | 0.064858 | 0.0 | 0.52 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.1773 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139073 ave 139073 max 139073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139073 Ave neighs/atom = 1198.91 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 : 926324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926324 -10.232968 -10.232968 18.436641 1.9304856 -1.4200003 54.799437 -10.232968 0 926400 -10.234178 -10.234178 -1.8672243 -3.7152309 -1.2123957 -0.6740464 -10.234178 0 926500 -10.234189 -10.234189 -0.058567577 -0.009281783 -0.012356392 -0.15406456 -10.234189 0 926600 -10.23419 -10.23419 -0.23819791 -0.30025284 -0.26758856 -0.14675232 -10.23419 0 926700 -10.23419 -10.23419 -0.10545714 -0.081342355 -0.14860666 -0.08642239 -10.23419 0 926800 -10.234191 -10.234191 0.083166563 0.079462136 0.12409485 0.045942706 -10.234191 0 926900 -10.234191 -10.234191 -0.037379847 -0.068978811 -0.0057976697 -0.037363061 -10.234191 0 927000 -10.234191 -10.234191 -0.0044474428 -0.0017773112 -0.0062493724 -0.0053156447 -10.234191 0 927100 -10.234191 -10.234191 -0.0014600988 0.0073001897 0.0033279004 -0.015008386 -10.234191 0 927200 -10.234191 -10.234191 0.00058886276 0.0017407402 0.0014078201 -0.001381972 -10.234191 0 927300 -10.234191 -10.234191 0.00040164355 0.00049806659 0.00057102305 0.000135841 -10.234191 0 927381 -10.234191 -10.234191 3.6281532e-07 1.4513226e-06 -6.2149128e-07 2.5861464e-07 -10.234191 0 Loop time of 21.3796 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2329683791 -10.2341907104 -10.2341907104 Force two-norm initial, final = 0.146891 1.30091e-07 Force max component initial, final = 0.143384 3.20065e-08 Final line search alpha, max atom move = 0.5 1.60033e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.866 | 20.866 | 20.866 | 0.0 | 97.60 Neigh | 0.091298 | 0.091298 | 0.091298 | 0.0 | 0.43 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.53 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.01 Other | | 0.3078 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 927381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927381 -10.225502 -10.225502 16.97337 0.1904701 -0.74786294 51.477503 -10.225502 0 927400 -10.226414 -10.226414 0.19465531 2.5137375 -2.8903998 0.9606282 -10.226414 0 927500 -10.226563 -10.226563 -0.57998987 -0.67474422 -0.6951305 -0.37009488 -10.226563 0 927600 -10.226568 -10.226568 -0.014669666 0.021615242 -0.015515509 -0.050108732 -10.226568 0 927700 -10.226568 -10.226568 0.066360672 0.0083007332 -0.0080122907 0.19879357 -10.226568 0 927800 -10.226568 -10.226568 0.011028504 -0.010568495 0.043296769 0.00035723881 -10.226568 0 927900 -10.226568 -10.226568 -0.006730969 -0.00045217499 -0.0055950395 -0.014145693 -10.226568 0 928000 -10.226568 -10.226568 0.0016326026 0.0055525644 -0.004709207 0.0040544504 -10.226568 0 928100 -10.226568 -10.226568 -0.0012590081 -0.0036066728 -0.0022045869 0.0020342353 -10.226568 0 928116 -10.226568 -10.226568 0.00015951655 9.6572158e-06 0.00030028282 0.00016860961 -10.226568 0 Loop time of 14.8359 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2255021953 -10.2265681141 -10.2265681141 Force two-norm initial, final = 0.137858 1.17459e-06 Force max component initial, final = 0.134778 7.86632e-07 Final line search alpha, max atom move = 1 7.86632e-07 Iterations, force evaluations = 735 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 97.45 Neigh | 0.08609 | 0.08609 | 0.08609 | 0.0 | 0.58 Comm | 0.078828 | 0.078828 | 0.078828 | 0.0 | 0.53 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.2115 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 928116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928116 -10.21895 -10.21895 15.086746 -0.92021365 -0.34332315 46.523776 -10.21895 0 928200 -10.219815 -10.219815 -2.0222449 -1.6815333 -1.0424195 -3.342782 -10.219815 0 928300 -10.219819 -10.219819 -0.0063566148 -0.036143277 -0.010922246 0.027995679 -10.219819 0 928400 -10.219819 -10.219819 0.015118765 0.014702538 0.0078019728 0.022851783 -10.219819 0 928500 -10.219819 -10.219819 0.0041220041 0.0039040066 0.0038340899 0.0046279159 -10.219819 0 928600 -10.219819 -10.219819 0.0045152714 0.0047124015 0.0034206367 0.0054127759 -10.219819 0 928700 -10.219819 -10.219819 0.00062205239 0.0016963495 0.00061605039 -0.00044624267 -10.219819 0 928800 -10.219819 -10.219819 0.00026894332 0.0010949945 4.7570419e-05 -0.00033573498 -10.219819 0 928822 -10.219819 -10.219819 2.5437187e-07 -3.7332265e-06 3.0354316e-06 1.4609105e-06 -10.219819 0 Loop time of 14.2016 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2189499123 -10.219818858 -10.219818858 Force two-norm initial, final = 0.124598 6.81771e-07 Force max component initial, final = 0.121883 1.49069e-07 Final line search alpha, max atom move = 0.5 7.45344e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 97.55 Neigh | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.47 Comm | 0.075573 | 0.075573 | 0.075573 | 0.0 | 0.53 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.01 Other | | 0.204 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 928822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928822 -10.219821 -10.219821 -0.0051992734 -0.0012535824 0.0019603314 -0.016304569 -10.219821 0 928900 -10.219821 -10.219821 1.2970612e-05 -0.00024737221 0.00017138718 0.00011489687 -10.219821 0 929000 -10.219821 -10.219821 6.7897615e-07 -5.3918139e-07 3.1785581e-06 -6.0244822e-07 -10.219821 0 929100 -10.219821 -10.219821 -2.1144642e-08 -3.8122424e-08 -6.3952136e-08 3.8640634e-08 -10.219821 0 929187 -10.219821 -10.219821 2.7038734e-12 -6.3153916e-11 -3.2138699e-11 1.0340423e-10 -10.219821 0 Loop time of 7.29101 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2198214529 -10.219821453 -10.219821453 Force two-norm initial, final = 4.41332e-05 3.48679e-12 Force max component initial, final = 4.27392e-05 8.40815e-13 Final line search alpha, max atom move = 0.5 4.20408e-13 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1486 | 7.1486 | 7.1486 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 0.51 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.01 Other | | 0.1049 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929187 -10.213323 -10.213323 13.009875 -1.6413139 -0.12653036 40.797469 -10.213323 0 929200 -10.213863 -10.213863 -1.41634 -1.7999338 -1.0115875 -1.4374987 -10.213863 0 929300 -10.213992 -10.213992 -0.068237725 -0.23996364 0.04328476 -0.0080342926 -10.213992 0 929400 -10.213994 -10.213994 -0.031717388 -0.035632738 -0.1016143 0.042094878 -10.213994 0 929500 -10.213994 -10.213994 -0.029182396 -0.032446376 -0.09688492 0.041784109 -10.213994 0 929600 -10.213994 -10.213994 0.00081042198 0.0019698757 0.0022201861 -0.0017587959 -10.213994 0 929700 -10.213994 -10.213994 7.8187859e-05 0.00096598765 0.0016373989 -0.002368823 -10.213994 0 929800 -10.213994 -10.213994 -0.00024959927 0.00024113939 0.00078895967 -0.0017788969 -10.213994 0 929871 -10.213994 -10.213994 0.00016930629 -0.00033499392 -0.00020304251 0.0010459553 -10.213994 0 Loop time of 13.5595 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2133228266 -10.2139941642 -10.2139941642 Force two-norm initial, final = 0.109323 3.10783e-06 Force max component initial, final = 0.106943 2.74174e-06 Final line search alpha, max atom move = 1 2.74174e-06 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.264 | 13.264 | 13.264 | 0.0 | 97.82 Neigh | 0.028404 | 0.028404 | 0.028404 | 0.0 | 0.21 Comm | 0.070106 | 0.070106 | 0.070106 | 0.0 | 0.52 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.1954 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 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 : 929871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929871 -10.208584 -10.208584 10.999933 -1.8818371 -0.012047959 34.893684 -10.208584 0 929900 -10.209025 -10.209025 -0.58950788 -0.7274827 -0.19702768 -0.84401325 -10.209025 0 930000 -10.20907 -10.20907 0.31795232 -0.7017612 0.54642606 1.1091921 -10.20907 0 930100 -10.209074 -10.209074 0.26193656 0.36419257 0.43351174 -0.011894627 -10.209074 0 930200 -10.209076 -10.209076 0.089817684 -0.10200278 0.29959148 0.071864345 -10.209076 0 930300 -10.209078 -10.209078 0.018655936 -0.043693499 0.074884046 0.02477726 -10.209078 0 930400 -10.209078 -10.209078 -0.0013168862 -0.0032945843 0.0028672294 -0.0035233038 -10.209078 0 930500 -10.209078 -10.209078 -0.00067574015 9.7605238e-05 -0.00064405648 -0.0014807692 -10.209078 0 930513 -10.209078 -10.209078 7.1535783e-05 0.00023091394 0.00074981815 -0.00076612474 -10.209078 0 Loop time of 12.9772 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2085842618 -10.2090780843 -10.2090780843 Force two-norm initial, final = 0.0935554 2.98403e-06 Force max component initial, final = 0.091514 2.00928e-06 Final line search alpha, max atom move = 1 2.00928e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 97.68 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 0.34 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 0.52 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.1877 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138894 ave 138894 max 138894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138894 Ave neighs/atom = 1197.36 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 : 930513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930513 -10.204689 -10.204689 9.0168146 -1.9277543 0.044209045 28.933989 -10.204689 0 930600 -10.205029 -10.205029 0.69802236 0.92407226 0.76029633 0.4096985 -10.205029 0 930700 -10.205032 -10.205032 -0.061039139 -0.10247386 -0.041178743 -0.039464819 -10.205032 0 930800 -10.205032 -10.205032 0.011233711 0.022152972 -0.001493082 0.013041243 -10.205032 0 930900 -10.205032 -10.205032 -0.022081454 -0.032445459 -0.014924154 -0.018874749 -10.205032 0 931000 -10.205032 -10.205032 -0.0017837932 -0.0011678143 -0.0009356754 -0.0032478899 -10.205032 0 931100 -10.205032 -10.205032 -0.00013550816 0.00059351374 -8.98565e-05 -0.00091018172 -10.205032 0 931200 -10.205032 -10.205032 1.7242785e-05 1.0441532e-05 5.0579885e-05 -9.2930621e-06 -10.205032 0 931219 -10.205032 -10.205032 -2.4552295e-09 -8.9002413e-08 3.992873e-08 4.1707994e-08 -10.205032 0 Loop time of 14.1619 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2046887161 -10.2050324072 -10.2050324072 Force two-norm initial, final = 0.0776372 1.05543e-08 Force max component initial, final = 0.075918 2.31071e-09 Final line search alpha, max atom move = 0.5 1.15535e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 97.77 Neigh | 0.03902 | 0.03902 | 0.03902 | 0.0 | 0.28 Comm | 0.073184 | 0.073184 | 0.073184 | 0.0 | 0.52 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.2025 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 1196.77 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 : 931219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931219 -10.201587 -10.201587 7.1980103 -1.7025255 0.073964319 23.222592 -10.201587 0 931300 -10.201807 -10.201807 0.56030933 -0.23824422 1.0230443 0.89612796 -10.201807 0 931400 -10.201811 -10.201811 0.024385479 0.030425919 0.040188036 0.0025424808 -10.201811 0 931500 -10.201811 -10.201811 -0.012357173 -0.0081045569 -0.0052193248 -0.023747637 -10.201811 0 931594 -10.201811 -10.201811 1.4891642e-06 -8.1980377e-05 -1.8111102e-05 0.00010455897 -10.201811 0 Loop time of 7.51456 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2015874642 -10.2018109452 -10.2018109452 Force two-norm initial, final = 0.0623361 5.69852e-07 Force max component initial, final = 0.0609556 2.74452e-07 Final line search alpha, max atom move = 0.5 1.37226e-07 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3261 | 7.3261 | 7.3261 | 0.0 | 97.49 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.52 Comm | 0.040109 | 0.040109 | 0.040109 | 0.0 | 0.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.01 Other | | 0.1084 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138702 ave 138702 max 138702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138702 Ave neighs/atom = 1195.71 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 : 931594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931594 -10.199236 -10.199236 5.3867251 -1.4531777 0.062743283 17.55061 -10.199236 0 931600 -10.199321 -10.199321 -3.4431175 -3.0390693 -2.394858 -4.8954251 -10.199321 0 931700 -10.199366 -10.199366 -0.041293024 -0.27890763 0.075324327 0.079704227 -10.199366 0 931800 -10.199367 -10.199367 0.019810434 -0.059710033 -0.094811199 0.21395253 -10.199367 0 931900 -10.199367 -10.199367 0.013510908 -0.067611231 0.04732229 0.060821665 -10.199367 0 932000 -10.199367 -10.199367 0.014501412 0.022319245 0.020076782 0.0011082091 -10.199367 0 932100 -10.199367 -10.199367 0.046753682 0.057302558 0.064194741 0.018763746 -10.199367 0 932200 -10.199367 -10.199367 0.0027075629 0.0036100747 0.0034017706 0.0011108434 -10.199367 0 932300 -10.199367 -10.199367 2.5894241e-05 -7.9008915e-05 -6.6452436e-05 0.00022314408 -10.199367 0 932400 -10.199367 -10.199367 7.9676682e-06 6.4828538e-06 7.7386907e-06 9.6814601e-06 -10.199367 0 932500 -10.199367 -10.199367 1.9196469e-08 1.4009951e-08 1.4752535e-08 2.8826921e-08 -10.199367 0 932576 -10.199367 -10.199367 1.1036088e-09 1.975588e-09 2.2435835e-09 -9.0834503e-10 -10.199367 0 Loop time of 19.6692 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1992362662 -10.1993669688 -10.1993669688 Force two-norm initial, final = 0.0471557 1.18935e-11 Force max component initial, final = 0.046082 5.89217e-12 Final line search alpha, max atom move = 1 5.89217e-12 Iterations, force evaluations = 982 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.252 | 19.252 | 19.252 | 0.0 | 97.88 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 0.15 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.51 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.2836 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 1196.39 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 : 932576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932576 -10.197598 -10.197598 3.7351307 -1.0504219 0.058068384 12.197746 -10.197598 0 932600 -10.197657 -10.197657 -0.26075252 -0.17989239 -0.17810813 -0.42425704 -10.197657 0 932700 -10.197662 -10.197662 -0.038080803 -0.058932718 -0.0033751642 -0.051934528 -10.197662 0 932800 -10.197663 -10.197663 -0.022176306 -0.037889225 0.0053948318 -0.034034523 -10.197663 0 932900 -10.197663 -10.197663 -0.0060727407 -0.0037467472 -0.0095586169 -0.004912858 -10.197663 0 933000 -10.197663 -10.197663 -0.0015963741 -0.0009790109 -0.0019672735 -0.0018428379 -10.197663 0 933100 -10.197663 -10.197663 0.00079979004 -0.00019843867 0.00098475955 0.0016130492 -10.197663 0 933200 -10.197663 -10.197663 -1.191161e-05 4.2303995e-05 -2.0083163e-05 -5.7955662e-05 -10.197663 0 933282 -10.197663 -10.197663 3.473352e-10 9.0855742e-07 -9.4683499e-07 3.9319569e-08 -10.197663 0 Loop time of 14.2045 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1975981054 -10.1976626973 -10.1976626973 Force two-norm initial, final = 0.032788 8.80563e-09 Force max component initial, final = 0.0320349 2.48706e-09 Final line search alpha, max atom move = 0.5 1.24353e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 97.95 Neigh | 0.012878 | 0.012878 | 0.012878 | 0.0 | 0.09 Comm | 0.072232 | 0.072232 | 0.072232 | 0.0 | 0.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.2046 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138776 ave 138776 max 138776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138776 Ave neighs/atom = 1196.34 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 : 933282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933282 -10.196648 -10.196648 2.168791 -0.60381151 0.041215682 7.0689687 -10.196648 0 933300 -10.196668 -10.196668 -0.070205443 0.33735131 -0.31161104 -0.2363566 -10.196668 0 933400 -10.196671 -10.196671 0.024560709 0.023423057 0.071342985 -0.021083915 -10.196671 0 933500 -10.196671 -10.196671 -0.034285562 -0.020608642 -0.063258716 -0.018989329 -10.196671 0 933600 -10.196671 -10.196671 -0.004591481 -0.005747988 0.00080963616 -0.0088360911 -10.196671 0 933700 -10.196671 -10.196671 0.0005321306 -0.00072622732 0.00062016638 0.0017024527 -10.196671 0 933800 -10.196671 -10.196671 9.7756125e-05 0.00032984074 5.3686273e-05 -9.0258635e-05 -10.196671 0 933900 -10.196671 -10.196671 -8.5560012e-06 -6.3201628e-06 -1.3588855e-05 -5.758986e-06 -10.196671 0 933910 -10.196671 -10.196671 -3.7134999e-07 -4.6623096e-08 -3.6826796e-07 -6.9915892e-07 -10.196671 0 Loop time of 12.5939 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1966481954 -10.1966707318 -10.1966707318 Force two-norm initial, final = 0.0190091 2.64419e-09 Force max component initial, final = 0.0185684 1.83652e-09 Final line search alpha, max atom move = 1 1.83652e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.334 | 12.334 | 12.334 | 0.0 | 97.94 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 0.10 Comm | 0.064296 | 0.064296 | 0.064296 | 0.0 | 0.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.1818 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 1196.44 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 : 933910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933910 -10.196371 -10.196371 0.64905907 -0.16352251 0.011048734 2.099651 -10.196371 0 934000 -10.196374 -10.196374 -0.0050893961 -0.00018064514 -0.034412983 0.01932544 -10.196374 0 934100 -10.196374 -10.196374 -0.0012267432 0.013242824 -0.0039144072 -0.013008646 -10.196374 0 934200 -10.196374 -10.196374 0.0032775618 0.007325612 -0.036413419 0.038920492 -10.196374 0 934300 -10.196374 -10.196374 0.00031706852 -0.0013848692 0.00091594425 0.0014201305 -10.196374 0 934400 -10.196374 -10.196374 1.3149636e-05 3.0254879e-05 2.9901643e-05 -2.0707615e-05 -10.196374 0 934500 -10.196374 -10.196374 1.154806e-07 -4.6269814e-07 -2.250198e-07 1.0341597e-06 -10.196374 0 934600 -10.196374 -10.196374 -3.171376e-08 -1.5896024e-08 -3.2658262e-08 -4.6586995e-08 -10.196374 0 934639 -10.196374 -10.196374 -1.0613609e-08 4.5762221e-09 -5.3604945e-08 1.7187895e-08 -10.196374 0 Loop time of 14.5707 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1963713055 -10.1963740778 -10.1963740778 Force two-norm initial, final = 0.00568339 1.52594e-10 Force max component initial, final = 0.00551582 1.40825e-10 Final line search alpha, max atom move = 1 1.40825e-10 Iterations, force evaluations = 729 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073362 | 0.073362 | 0.073362 | 0.0 | 0.50 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.01 Other | | 0.2092 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 1196.4 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934639 -10.196764 -10.196764 -0.82976195 0.25145441 -0.028858378 -2.7118819 -10.196764 0 934700 -10.196768 -10.196768 -0.02517279 0.0056331747 -0.087471544 0.0063199998 -10.196768 0 934800 -10.196768 -10.196768 -0.0077049199 0.014639162 -0.018219608 -0.019534313 -10.196768 0 934900 -10.196768 -10.196768 0.044090532 0.070447845 0.0084707434 0.053353008 -10.196768 0 935000 -10.196768 -10.196768 0.0023162228 0.0018894979 0.0024552561 0.0026039144 -10.196768 0 935100 -10.196768 -10.196768 0.00066748941 0.00022236526 0.00093408337 0.00084601961 -10.196768 0 935200 -10.196768 -10.196768 -0.00012898738 -0.00097411191 0.00043981194 0.00014733782 -10.196768 0 935260 -10.196768 -10.196768 -0.00013828266 -0.00052523471 0.00040518315 -0.00029479641 -10.196768 0 Loop time of 12.5868 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 = -10.1967643224 -10.1967684998 -10.1967684998 Force two-norm initial, final = 0.00732715 1.94701e-06 Force max component initial, final = 0.00712437 1.37978e-06 Final line search alpha, max atom move = 1 1.37978e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.338 | 12.338 | 12.338 | 0.0 | 98.02 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.03 Comm | 0.063233 | 0.063233 | 0.063233 | 0.0 | 0.50 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.01 Other | | 0.181 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138821 ave 138821 max 138821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138821 Ave neighs/atom = 1196.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935260 -10.197834 -10.197834 -2.2867201 0.66341808 -0.068494297 -7.4550842 -10.197834 0 935300 -10.197859 -10.197859 0.18486033 0.20030379 0.29768202 0.056595191 -10.197859 0 935400 -10.19786 -10.19786 0.1268382 0.090896427 0.13088414 0.15873403 -10.19786 0 935500 -10.19786 -10.19786 -0.0045270226 -0.02078562 -0.010971861 0.018176413 -10.19786 0 935600 -10.19786 -10.19786 -0.00746329 -0.0010241612 0.014700253 -0.036065962 -10.19786 0 935700 -10.19786 -10.19786 0.0011861049 0.00083989339 0.00052989577 0.0021885255 -10.19786 0 935800 -10.19786 -10.19786 0.00039565557 0.00034705962 0.0003647621 0.00047514499 -10.19786 0 935900 -10.19786 -10.19786 0.00035018802 0.00019332816 0.000542378 0.0003148579 -10.19786 0 935966 -10.19786 -10.19786 2.8061308e-08 -1.0730009e-07 -7.293925e-07 9.2087652e-07 -10.19786 0 Loop time of 14.2872 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1978338248 -10.1978601162 -10.1978601162 Force two-norm initial, final = 0.0200497 1.79267e-07 Force max component initial, final = 0.0195844 4.19279e-08 Final line search alpha, max atom move = 0.5 2.09639e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 97.99 Neigh | 0.0082245 | 0.0082245 | 0.0082245 | 0.0 | 0.06 Comm | 0.072471 | 0.072471 | 0.072471 | 0.0 | 0.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 Other | | 0.2052 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138784 ave 138784 max 138784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138784 Ave neighs/atom = 1196.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935966 -10.199598 -10.199598 -3.7246774 1.0190849 -0.10366201 -12.089455 -10.199598 0 936000 -10.199663 -10.199663 -0.0093850122 -0.39828932 0.4857285 -0.11559421 -10.199663 0 936100 -10.199666 -10.199666 0.30316246 0.29721263 0.31835307 0.29392169 -10.199666 0 936200 -10.199667 -10.199667 -0.031244356 -0.068646624 -0.049161459 0.024075016 -10.199667 0 936300 -10.199667 -10.199667 -0.0032610324 0.013880205 0.014174099 -0.037837401 -10.199667 0 936400 -10.199667 -10.199667 -0.0053211018 -0.017604778 -0.0034811117 0.0051225839 -10.199667 0 936500 -10.199667 -10.199667 2.9926093e-05 0.0007108326 0.00029991716 -0.00092097148 -10.199667 0 936600 -10.199667 -10.199667 2.1874867e-06 2.1098468e-06 -5.4223614e-06 9.8749747e-06 -10.199667 0 936672 -10.199667 -10.199667 -7.8838183e-09 9.550541e-09 -1.782437e-08 -1.5377626e-08 -10.199667 0 Loop time of 14.1289 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1995976829 -10.1996667861 -10.1996667861 Force two-norm initial, final = 0.0324881 2.54473e-09 Force max component initial, final = 0.0317554 6.74489e-10 Final line search alpha, max atom move = 0.5 3.37245e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.84 | 13.84 | 13.84 | 0.0 | 97.96 Neigh | 0.012694 | 0.012694 | 0.012694 | 0.0 | 0.09 Comm | 0.071736 | 0.071736 | 0.071736 | 0.0 | 0.51 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.203 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936672 -10.202085 -10.202085 -5.1126907 1.3517813 -0.086200459 -16.603653 -10.202085 0 936700 -10.202205 -10.202205 -0.088262158 0.18495572 1.2948913 -1.7446334 -10.202205 0 936800 -10.202216 -10.202216 -0.16176336 0.065183435 -0.25660707 -0.29386645 -10.202216 0 936900 -10.202218 -10.202218 -0.11156928 0.020255178 -0.20691657 -0.14804646 -10.202218 0 937000 -10.202218 -10.202218 -0.0046056079 -0.0085735975 -0.0041250888 -0.0011181373 -10.202218 0 937100 -10.202218 -10.202218 -0.00044629045 0.0064622294 -0.0050141901 -0.0027869106 -10.202218 0 937200 -10.202218 -10.202218 -0.00014139181 -7.9728195e-05 -0.00018831356 -0.00015613368 -10.202218 0 937300 -10.202218 -10.202218 -6.6364172e-06 -6.4644992e-05 3.2643375e-05 1.2092365e-05 -10.202218 0 937400 -10.202218 -10.202218 2.8821467e-06 1.8682766e-05 8.3997197e-06 -1.8436046e-05 -10.202218 0 937500 -10.202218 -10.202218 -1.5396379e-06 -1.2059923e-06 1.2020424e-06 -4.6149636e-06 -10.202218 0 937585 -10.202218 -10.202218 2.0376209e-08 2.8613786e-07 4.3507458e-08 -2.6851669e-07 -10.202218 0 Loop time of 18.2607 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2020852753 -10.2022181634 -10.2022181634 Force two-norm initial, final = 0.0446077 1.38724e-09 Force max component initial, final = 0.0436048 7.51256e-10 Final line search alpha, max atom move = 1 7.51256e-10 Iterations, force evaluations = 913 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 97.91 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.12 Comm | 0.093532 | 0.093532 | 0.093532 | 0.0 | 0.51 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.264 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138875 ave 138875 max 138875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138875 Ave neighs/atom = 1197.2 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 : 937585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937585 -10.205334 -10.205334 -6.5920464 1.4951335 -0.093249214 -21.178023 -10.205334 0 937600 -10.205521 -10.205521 -0.18991071 -0.57482691 0.83623489 -0.83114011 -10.205521 0 937700 -10.205553 -10.205553 0.13603553 0.45667576 -0.057006019 0.0084368499 -10.205553 0 937800 -10.205553 -10.205553 0.023865072 0.056870532 -0.0072501942 0.021974879 -10.205553 0 937900 -10.205553 -10.205553 0.00091789206 0.0048328553 -0.0013442954 -0.0007348837 -10.205553 0 938000 -10.205553 -10.205553 -2.2123106e-05 -0.00014091403 0.00014449328 -6.9948572e-05 -10.205553 0 938100 -10.205553 -10.205553 -2.9979087e-05 -0.00011801587 -7.8067732e-06 3.5885382e-05 -10.205553 0 938200 -10.205553 -10.205553 -6.609424e-06 -1.8921008e-05 -5.599756e-06 4.692492e-06 -10.205553 0 938300 -10.205553 -10.205553 1.2149638e-05 2.7961649e-05 3.9106835e-06 4.5765803e-06 -10.205553 0 938321 -10.205553 -10.205553 1.5809802e-07 5.4094011e-07 1.6705314e-07 -2.3369919e-07 -10.205553 0 Loop time of 14.9514 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.205333994 -10.2055531531 -10.2055531531 Force two-norm initial, final = 0.0568414 6.88831e-09 Force max component initial, final = 0.0556042 1.54663e-09 Final line search alpha, max atom move = 0.5 7.73314e-10 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.636 | 14.636 | 14.636 | 0.0 | 97.89 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.16 Comm | 0.076087 | 0.076087 | 0.076087 | 0.0 | 0.51 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.2145 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 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 : 938321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938321 -10.20939 -10.20939 -8.0382635 1.5680627 -0.057320193 -25.625533 -10.20939 0 938400 -10.209716 -10.209716 0.25736143 1.2368975 -1.1184868 0.65367354 -10.209716 0 938500 -10.209718 -10.209718 -0.044689224 -0.07414809 -0.05181583 -0.0081037509 -10.209718 0 938600 -10.209718 -10.209718 0.049757351 0.020780806 0.017680802 0.11081045 -10.209718 0 938700 -10.209718 -10.209718 0.0063631854 0.00056638573 -0.01091484 0.029438011 -10.209718 0 938800 -10.209718 -10.209718 0.0026600255 0.0039968576 0.0027510418 0.0012321772 -10.209718 0 938849 -10.209718 -10.209718 1.3534855e-07 -4.3495172e-05 5.5258932e-05 -1.1357714e-05 -10.209718 0 Loop time of 10.756 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2093901565 -10.2097179285 -10.2097179285 Force two-norm initial, final = 0.0687347 4.84881e-07 Force max component initial, final = 0.0672596 1.44988e-07 Final line search alpha, max atom move = 0.5 7.24939e-08 Iterations, force evaluations = 528 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 97.62 Neigh | 0.043853 | 0.043853 | 0.043853 | 0.0 | 0.41 Comm | 0.056394 | 0.056394 | 0.056394 | 0.0 | 0.52 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.1546 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 1196.92 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938849 -10.2143 -10.2143 -9.5227026 1.4690512 -0.028242349 -30.008917 -10.2143 0 938900 -10.214741 -10.214741 -0.28904973 -0.46983913 -1.4119758 1.0146657 -10.214741 0 939000 -10.214756 -10.214756 0.45845586 0.55932606 0.41122738 0.40481415 -10.214756 0 939100 -10.214757 -10.214757 -0.22844743 -0.26977742 -0.29367792 -0.12188696 -10.214757 0 939200 -10.214758 -10.214758 -0.090909635 -0.093758442 -0.15101684 -0.027953627 -10.214758 0 939300 -10.214759 -10.214759 0.0094047051 0.0078822215 -0.017321705 0.037653599 -10.214759 0 939400 -10.214759 -10.214759 -0.0026983932 -0.0012627131 -0.0021593931 -0.0046730735 -10.214759 0 939500 -10.214759 -10.214759 -0.0001582076 0.00057237379 0.00017292361 -0.0012199202 -10.214759 0 939600 -10.214759 -10.214759 9.6744815e-05 0.001149407 -0.0008823457 2.3173155e-05 -10.214759 0 939643 -10.214759 -10.214759 -0.00031853614 -0.0005186586 -0.00012673097 -0.00031021885 -10.214759 0 Loop time of 15.856 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2143004587 -10.2147594387 -10.2147594387 Force two-norm initial, final = 0.0804346 1.65541e-06 Force max component initial, final = 0.0787338 1.36009e-06 Final line search alpha, max atom move = 1 1.36009e-06 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.479 | 15.479 | 15.479 | 0.0 | 97.62 Neigh | 0.062391 | 0.062391 | 0.062391 | 0.0 | 0.39 Comm | 0.083744 | 0.083744 | 0.083744 | 0.0 | 0.53 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.2298 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138840 ave 138840 max 138840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138840 Ave neighs/atom = 1196.9 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 : 939643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939643 -10.220105 -10.220105 -10.984201 1.1569218 0.061803698 -34.17133 -10.220105 0 939700 -10.220702 -10.220702 -0.19429942 -0.6048689 -0.4552422 0.47721284 -10.220702 0 939800 -10.220714 -10.220714 0.0098834895 0.24420686 -0.049842448 -0.16471394 -10.220714 0 939900 -10.220714 -10.220714 0.024119522 0.17029751 -0.021430647 -0.076508299 -10.220714 0 940000 -10.220715 -10.220715 -0.069103446 -0.044048334 -0.051187573 -0.11207443 -10.220715 0 940100 -10.220715 -10.220715 0.0039435368 0.012045066 -0.00024293678 2.848108e-05 -10.220715 0 940200 -10.220715 -10.220715 0.00061433412 -0.0044155556 0.0034185535 0.0028400044 -10.220715 0 940300 -10.220715 -10.220715 0.0015296903 0.0039836981 -0.00040409994 0.0010094728 -10.220715 0 940400 -10.220715 -10.220715 0.00015641462 0.00012404962 0.00036905943 -2.3865176e-05 -10.220715 0 940425 -10.220715 -10.220715 -0.00013397487 -5.6082303e-05 -0.00016164546 -0.00018419684 -10.220715 0 Loop time of 15.6581 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 = -10.2201053109 -10.2207147431 -10.2207147431 Force two-norm initial, final = 0.0915358 8.15934e-07 Force max component initial, final = 0.0896133 4.83056e-07 Final line search alpha, max atom move = 1 4.83056e-07 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 97.70 Neigh | 0.051018 | 0.051018 | 0.051018 | 0.0 | 0.33 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 0.52 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.01 Other | | 0.2263 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138162 ave 138162 max 138162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138162 Ave neighs/atom = 1191.05 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 : 940425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940425 -10.226818 -10.226818 -12.387135 0.58057211 0.2472067 -37.989183 -10.226818 0 940500 -10.227561 -10.227561 0.73246611 -2.0987064 2.9844563 1.3116483 -10.227561 0 940600 -10.227588 -10.227588 0.081179444 -0.1783 0.26691247 0.15492585 -10.227588 0 940700 -10.227589 -10.227589 -0.019228657 -0.053462357 0.027886813 -0.032110428 -10.227589 0 940800 -10.227589 -10.227589 -0.023802179 -0.039813418 -0.064044995 0.032451877 -10.227589 0 940900 -10.227589 -10.227589 0.019362488 0.025645348 0.022258609 0.010183507 -10.227589 0 941000 -10.227589 -10.227589 0.021132081 0.02460584 -0.013347718 0.05213812 -10.227589 0 941100 -10.227589 -10.227589 -0.010246101 -0.014749306 -0.012203209 -0.0037857887 -10.227589 0 941200 -10.227589 -10.227589 0.0064184734 0.018949028 -4.3138761e-05 0.00034953095 -10.227589 0 941300 -10.227589 -10.227589 -7.1083428e-05 0.0037957599 -0.0032366526 -0.00077235755 -10.227589 0 941400 -10.227589 -10.227589 0.00019953541 0.0013466875 -0.00084726757 9.9186291e-05 -10.227589 0 941429 -10.227589 -10.227589 4.1093236e-05 -0.00045432583 0.00060960452 -3.1998977e-05 -10.227589 0 Loop time of 20.381 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2268181066 -10.2275893473 -10.2275893473 Force two-norm initial, final = 0.101719 2.05064e-06 Force max component initial, final = 0.0995732 1.59701e-06 Final line search alpha, max atom move = 1 1.59701e-06 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 97.60 Neigh | 0.085364 | 0.085364 | 0.085364 | 0.0 | 0.42 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.53 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 0.2937 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138960 ave 138960 max 138960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138960 Ave neighs/atom = 1197.93 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 : 941429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941429 -10.234395 -10.234395 -13.605868 -0.32401475 0.57618499 -41.069775 -10.234395 0 941500 -10.235305 -10.235305 -0.011549146 -0.7043329 0.20699543 0.46269003 -10.235305 0 941600 -10.235321 -10.235321 0.0081849044 -0.012760389 0.03452902 0.0027860816 -10.235321 0 941700 -10.235321 -10.235321 0.10415502 0.11976219 0.093220243 0.099482621 -10.235321 0 941800 -10.235321 -10.235321 -0.0009713632 0.0048196476 0.0081926955 -0.015926433 -10.235321 0 941900 -10.235321 -10.235321 -0.0013281189 0.0067443684 0.004747467 -0.015476192 -10.235321 0 942000 -10.235321 -10.235321 -0.00032880502 0.00074409645 0.0012111858 -0.0029416973 -10.235321 0 942100 -10.235321 -10.235321 -7.4720061e-05 0.00011768109 0.000196823 -0.00053866428 -10.235321 0 942138 -10.235321 -10.235321 -1.5524303e-07 -1.8271051e-06 6.3673843e-09 1.3550086e-06 -10.235321 0 Loop time of 14.3967 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2343948307 -10.235321419 -10.235321419 Force two-norm initial, final = 0.109978 7.09535e-08 Force max component initial, final = 0.107586 1.45928e-08 Final line search alpha, max atom move = 0.5 7.29638e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.04 | 14.04 | 14.04 | 0.0 | 97.52 Neigh | 0.073365 | 0.073365 | 0.073365 | 0.0 | 0.51 Comm | 0.075947 | 0.075947 | 0.075947 | 0.0 | 0.53 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.2063 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 1198.06 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 : 942138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942138 -10.242684 -10.242684 -14.542565 -1.6950386 1.1358648 -43.068521 -10.242684 0 942200 -10.243678 -10.243678 -0.87418008 4.31424 -5.5428802 -1.3939001 -10.243678 0 942300 -10.243715 -10.243715 -0.25747009 -0.39150171 -1.163294 0.7823854 -10.243715 0 942400 -10.243726 -10.243726 0.040041139 0.29750647 -0.15379761 -0.023585449 -10.243726 0 942500 -10.243726 -10.243726 0.025586184 0.018056057 -0.029711702 0.088414197 -10.243726 0 942600 -10.243726 -10.243726 -0.041803197 -0.032744182 -0.041507908 -0.0511575 -10.243726 0 942700 -10.243726 -10.243726 0.001532315 0.020631966 0.0048340351 -0.020869056 -10.243726 0 942800 -10.243726 -10.243726 0.017342994 0.022821175 0.013070182 0.016137627 -10.243726 0 942900 -10.243726 -10.243726 0.0003343035 0.00040329243 0.0008561138 -0.00025649573 -10.243726 0 942902 -10.243726 -10.243726 -0.0021217473 -0.0031844967 -0.0027660084 -0.00041473689 -10.243726 0 Loop time of 15.4844 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 = -10.2426843101 -10.2437264781 -10.2437264781 Force two-norm initial, final = 0.115446 1.11225e-05 Force max component initial, final = 0.112752 8.33057e-06 Final line search alpha, max atom move = 1 8.33057e-06 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 97.48 Neigh | 0.084899 | 0.084899 | 0.084899 | 0.0 | 0.55 Comm | 0.082518 | 0.082518 | 0.082518 | 0.0 | 0.53 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.01 Other | | 0.2213 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139016 ave 139016 max 139016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139016 Ave neighs/atom = 1198.41 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 : 942902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942902 -10.251347 -10.251347 -14.813834 -3.4271536 2.0375736 -43.051922 -10.251347 0 943000 -10.252407 -10.252407 -0.15257576 -1.7028186 -0.74733547 1.9924268 -10.252407 0 943100 -10.252413 -10.252413 0.057195445 0.051599681 0.021635152 0.098351501 -10.252413 0 943200 -10.252414 -10.252414 0.018567334 -0.1113916 -0.10915122 0.27624483 -10.252414 0 943300 -10.252414 -10.252414 -0.016902899 -0.016759089 -0.013909856 -0.020039753 -10.252414 0 943400 -10.252414 -10.252414 -0.003821944 -0.0054875349 -0.004549606 -0.0014286911 -10.252414 0 943500 -10.252414 -10.252414 -0.001538474 -0.0028881038 -0.0020759703 0.00034865221 -10.252414 0 943600 -10.252414 -10.252414 -0.00014554051 -0.00064956655 -0.00063526325 0.00084820827 -10.252414 0 943700 -10.252414 -10.252414 0.00036777682 0.00024174041 0.00031803603 0.00054355402 -10.252414 0 943800 -10.252414 -10.252414 1.5761808e-05 3.2472848e-05 1.1931421e-06 1.3619434e-05 -10.252414 0 943900 -10.252414 -10.252414 -1.1492652e-07 6.7189624e-08 -2.6369989e-07 -1.4826929e-07 -10.252414 0 943914 -10.252414 -10.252414 9.3215277e-08 6.0864973e-08 1.2762179e-07 9.1159063e-08 -10.252414 0 Loop time of 20.3929 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2513469876 -10.2524137773 -10.2524137773 Force two-norm initial, final = 0.115773 6.292e-10 Force max component initial, final = 0.112636 3.33692e-10 Final line search alpha, max atom move = 1 3.33692e-10 Iterations, force evaluations = 1012 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.895 | 19.895 | 19.895 | 0.0 | 97.56 Neigh | 0.095748 | 0.095748 | 0.095748 | 0.0 | 0.47 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.53 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.2925 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139230 ave 139230 max 139230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139230 Ave neighs/atom = 1200.26 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 : 943914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943914 -10.259775 -10.259775 -14.142063 -5.584859 3.387502 -40.228832 -10.259775 0 944000 -10.260707 -10.260707 -0.29935893 0.75385239 0.064591867 -1.7165211 -10.260707 0 944100 -10.26072 -10.26072 0.11915267 0.12679146 0.094459303 0.13620724 -10.26072 0 944200 -10.26072 -10.26072 0.0088927752 0.029489769 0.13916555 -0.14197699 -10.26072 0 944300 -10.26072 -10.26072 -0.0025804539 0.013322194 0.018944509 -0.040008065 -10.26072 0 944400 -10.26072 -10.26072 0.0025871386 -0.0082479645 0.03667227 -0.020662889 -10.26072 0 944500 -10.26072 -10.26072 0.00019205282 -0.0027663251 0.0038425793 -0.00050009576 -10.26072 0 944600 -10.26072 -10.26072 -0.00087298263 -0.0018813026 -0.00043201034 -0.00030563493 -10.26072 0 944700 -10.26072 -10.26072 -8.2449922e-05 -0.00013869462 -0.0001357298 2.7074662e-05 -10.26072 0 944800 -10.26072 -10.26072 -0.00071375194 -0.00071218502 -0.00078340226 -0.00064566854 -10.26072 0 944900 -10.26072 -10.26072 -8.6577901e-06 -6.0024067e-06 -3.7891189e-06 -1.6181845e-05 -10.26072 0 944976 -10.26072 -10.26072 6.6880286e-10 -2.8433897e-07 9.4410429e-08 1.9193495e-07 -10.26072 0 Loop time of 21.4386 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2597746248 -10.2607202537 -10.2607202537 Force two-norm initial, final = 0.10911 1.7728e-09 Force max component initial, final = 0.105184 7.42975e-10 Final line search alpha, max atom move = 0.5 3.71488e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.935 | 20.935 | 20.935 | 0.0 | 97.65 Neigh | 0.084025 | 0.084025 | 0.084025 | 0.0 | 0.39 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.52 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 0.3058 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139393 ave 139393 max 139393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139393 Ave neighs/atom = 1201.66 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 : 944976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944976 -10.267062 -10.267062 -12.043211 -7.8183532 5.2831923 -33.594471 -10.267062 0 945000 -10.267665 -10.267665 -2.3848989 -4.9202131 0.11805853 -2.3525421 -10.267665 0 945100 -10.267727 -10.267727 -0.10504255 -0.16977887 -0.014264873 -0.13108391 -10.267727 0 945200 -10.267728 -10.267728 -0.032373139 -0.016951467 -0.057205134 -0.022962816 -10.267728 0 945300 -10.267728 -10.267728 -0.002832674 0.0038149359 -0.028315125 0.016002167 -10.267728 0 945400 -10.267728 -10.267728 -0.013457175 -0.0058236667 -0.011130424 -0.023417434 -10.267728 0 945500 -10.267728 -10.267728 -0.0011755504 0.0024212725 0.0020397583 -0.0079876821 -10.267728 0 945600 -10.267728 -10.267728 0.00095988607 0.001508938 0.0025327251 -0.0011620048 -10.267728 0 945683 -10.267728 -10.267728 5.3912856e-05 5.4979279e-05 5.2834698e-05 5.3924591e-05 -10.267728 0 Loop time of 14.5268 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.267062097 -10.267727791 -10.267727791 Force two-norm initial, final = 0.0933407 3.53008e-07 Force max component initial, final = 0.0877886 1.43608e-07 Final line search alpha, max atom move = 0.5 7.18039e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 97.58 Neigh | 0.065777 | 0.065777 | 0.065777 | 0.0 | 0.45 Comm | 0.075991 | 0.075991 | 0.075991 | 0.0 | 0.52 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.2079 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139491 ave 139491 max 139491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139491 Ave neighs/atom = 1202.51 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 : 945683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945683 -10.272189 -10.272189 -8.4087258 -9.7697563 7.5468013 -23.003223 -10.272189 0 945700 -10.272454 -10.272454 1.0183131 2.5022462 -0.30770858 0.86040174 -10.272454 0 945800 -10.27248 -10.27248 0.79974929 1.7966391 -0.45233182 1.0549406 -10.27248 0 945900 -10.272505 -10.272505 0.47765636 0.57311057 0.25748058 0.60237793 -10.272505 0 946000 -10.272506 -10.272506 0.085352875 0.13797796 0.024973697 0.093106971 -10.272506 0 946100 -10.272506 -10.272506 -0.0057765557 0.013267295 -0.012166664 -0.018430298 -10.272506 0 946200 -10.272506 -10.272506 -0.00030145422 -0.0008023766 0.00067197973 -0.00077396577 -10.272506 0 946300 -10.272506 -10.272506 -1.7066098e-06 7.4961467e-06 -3.2994236e-06 -9.3165526e-06 -10.272506 0 946389 -10.272506 -10.272506 8.1002314e-11 3.0187397e-09 -9.5145034e-09 6.7387707e-09 -10.272506 0 Loop time of 14.1259 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2721886254 -10.2725056879 -10.2725056879 Force two-norm initial, final = 0.069606 2.32822e-09 Force max component initial, final = 0.0600847 4.67997e-10 Final line search alpha, max atom move = 0.5 2.33998e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.822 | 13.822 | 13.822 | 0.0 | 97.85 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 0.19 Comm | 0.072653 | 0.072653 | 0.072653 | 0.0 | 0.51 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.2027 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139535 ave 139535 max 139535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139535 Ave neighs/atom = 1202.89 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 : 946389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946389 -10.274465 -10.274465 -3.6818837 -10.864389 9.7522088 -9.933471 -10.274465 0 946400 -10.274522 -10.274522 1.0392787 1.7877114 0.45280881 0.87731581 -10.274522 0 946500 -10.274535 -10.274535 0.017181493 0.0033287883 -0.0079641139 0.056179804 -10.274535 0 946600 -10.274535 -10.274535 0.056708756 0.068287807 0.1096988 -0.0078603395 -10.274535 0 946700 -10.274535 -10.274535 0.078779472 0.087196473 0.088741417 0.060400527 -10.274535 0 946800 -10.274536 -10.274536 0.012647721 0.023647577 0.030793236 -0.016497648 -10.274536 0 946900 -10.274536 -10.274536 0.045682775 0.054927303 0.026733898 0.055387122 -10.274536 0 947000 -10.274536 -10.274536 0.013672327 0.018106209 0.010220769 0.012690003 -10.274536 0 947100 -10.274536 -10.274536 0.00088495378 0.0064753507 -0.0015202334 -0.0023002559 -10.274536 0 947200 -10.274536 -10.274536 -0.0012950552 0.0035513459 -0.0025092011 -0.0049273103 -10.274536 0 947300 -10.274536 -10.274536 -0.0044731311 0.00031326314 -0.0094391337 -0.0042935227 -10.274536 0 947400 -10.274536 -10.274536 -0.00061505592 0.0037798366 -0.0051230893 -0.00050191507 -10.274536 0 947500 -10.274536 -10.274536 0.00025448265 0.00026382045 0.00050786665 -8.2391458e-06 -10.274536 0 947600 -10.274536 -10.274536 7.1187172e-07 -3.1265075e-06 1.1586211e-06 4.1035016e-06 -10.274536 0 947700 -10.274536 -10.274536 -7.3401128e-08 -1.5193776e-07 1.9855639e-07 -2.6682202e-07 -10.274536 0 947763 -10.274536 -10.274536 1.8663872e-08 2.9390352e-08 3.5917913e-08 -9.3166483e-09 -10.274536 0 Loop time of 27.6539 on 1 procs for 1374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2744649861 -10.2745355741 -10.2745355741 Force two-norm initial, final = 0.0465577 1.24409e-10 Force max component initial, final = 0.0283696 9.37537e-11 Final line search alpha, max atom move = 1 9.37537e-11 Iterations, force evaluations = 1374 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.096 | 27.096 | 27.096 | 0.0 | 97.98 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 0.07 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.51 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.01 Other | | 0.3965 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139589 ave 139589 max 139589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139589 Ave neighs/atom = 1203.35 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 : 947763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947763 -10.273986 -10.273986 1.0474448 -10.861328 11.237259 2.7664032 -10.273986 0 947800 -10.274003 -10.274003 0.01571731 -0.064020636 -0.0025856524 0.11375822 -10.274003 0 947900 -10.274004 -10.274004 0.0071146371 0.019238741 -0.0043891658 0.0064943365 -10.274004 0 948000 -10.274004 -10.274004 0.0001966871 -0.00061343638 0.00075910924 0.00044438843 -10.274004 0 948100 -10.274004 -10.274004 1.4082472e-05 1.3929784e-05 2.136466e-05 6.9529704e-06 -10.274004 0 948118 -10.274004 -10.274004 4.2563164e-09 3.0190256e-07 -2.0259433e-07 -8.6539283e-08 -10.274004 0 Loop time of 7.09278 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2739862764 -10.2740037478 -10.2740037478 Force two-norm initial, final = 0.0415199 1.12126e-08 Force max component initial, final = 0.0293397 2.02938e-09 Final line search alpha, max atom move = 0.5 1.01469e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9504 | 6.9504 | 6.9504 | 0.0 | 97.99 Neigh | 0.0045722 | 0.0045722 | 0.0045722 | 0.0 | 0.06 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 0.50 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.01 Other | | 0.1014 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139835 ave 139835 max 139835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139835 Ave neighs/atom = 1205.47 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 : 948118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948118 -10.271568 -10.271568 4.6067061 -9.9349294 11.599147 12.155901 -10.271568 0 948200 -10.27165 -10.27165 -0.42954801 0.10493156 -1.3966015 0.0030259348 -10.27165 0 948300 -10.271653 -10.271653 -0.024989544 0.021018366 -0.09064474 -0.0053422591 -10.271653 0 948400 -10.271653 -10.271653 0.01405482 0.029696731 0.0062171814 0.0062505473 -10.271653 0 948500 -10.271653 -10.271653 -0.014989322 -0.011613149 -0.015245232 -0.018109585 -10.271653 0 948600 -10.271653 -10.271653 8.2770713e-05 0.00068816939 0.0012039824 -0.0016438396 -10.271653 0 948700 -10.271653 -10.271653 8.7191787e-05 8.8100803e-07 5.3271385e-05 0.00020742297 -10.271653 0 948800 -10.271653 -10.271653 -6.6331127e-07 -7.3810715e-07 -6.6348341e-07 -5.8834326e-07 -10.271653 0 948900 -10.271653 -10.271653 1.7631677e-07 4.6485899e-07 2.3753656e-08 4.0337673e-08 -10.271653 0 948941 -10.271653 -10.271653 7.8484028e-08 1.2219725e-07 3.638382e-08 7.6871015e-08 -10.271653 0 Loop time of 16.6466 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2715680806 -10.2716533978 -10.2716533978 Force two-norm initial, final = 0.0515141 3.97964e-10 Force max component initial, final = 0.0317392 3.19187e-10 Final line search alpha, max atom move = 1 3.19187e-10 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 97.98 Neigh | 0.012751 | 0.012751 | 0.012751 | 0.0 | 0.08 Comm | 0.084024 | 0.084024 | 0.084024 | 0.0 | 0.50 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.2379 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139843 ave 139843 max 139843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139843 Ave neighs/atom = 1205.54 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 : 948941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948941 -10.268225 -10.268225 6.5020304 -8.526213 10.891063 17.141241 -10.268225 0 949000 -10.268377 -10.268377 1.2096576 1.9127064 0.71498882 1.0012777 -10.268377 0 949100 -10.268379 -10.268379 0.050138593 0.089285923 0.046899709 0.014230148 -10.268379 0 949200 -10.268379 -10.268379 0.019434415 0.020223559 -0.0063600386 0.044439724 -10.268379 0 949300 -10.268379 -10.268379 -0.020324062 0.15552378 -0.18378823 -0.032707743 -10.268379 0 949400 -10.268379 -10.268379 -0.0073308252 -0.005004022 -0.011145688 -0.0058427661 -10.268379 0 949497 -10.268379 -10.268379 -0.00017220154 2.3193967e-06 0.00017658578 -0.00069550981 -10.268379 0 Loop time of 11.2389 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2682248315 -10.2683790293 -10.2683790293 Force two-norm initial, final = 0.0584531 1.97755e-06 Force max component initial, final = 0.0447623 1.81614e-06 Final line search alpha, max atom move = 1 1.81614e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 97.87 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.19 Comm | 0.057297 | 0.057297 | 0.057297 | 0.0 | 0.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Other | | 0.1597 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139835 ave 139835 max 139835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139835 Ave neighs/atom = 1205.47 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 : 949497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949497 -10.264754 -10.264754 6.968637 -6.888486 9.4536981 18.340699 -10.264754 0 949500 -10.264769 -10.264769 3.4602183 1.7072391 1.4614824 7.2119334 -10.264769 0 949600 -10.264921 -10.264921 0.23158337 -0.54209964 0.33966848 0.89718128 -10.264921 0 949700 -10.264922 -10.264922 -0.031396776 -0.18197146 -0.00084793145 0.088629068 -10.264922 0 949800 -10.264923 -10.264923 -0.1015656 -0.16571948 -0.060912115 -0.078065215 -10.264923 0 949900 -10.264923 -10.264923 -0.21486762 -0.16186492 -0.2631471 -0.21959082 -10.264923 0 950000 -10.264924 -10.264924 0.023788655 0.038807589 -0.071849681 0.10440806 -10.264924 0 950100 -10.264924 -10.264924 0.030711947 0.038874169 0.041063153 0.012198518 -10.264924 0 950200 -10.264924 -10.264924 0.00034300326 0.0013464523 0.00035789842 -0.00067534096 -10.264924 0 950300 -10.264924 -10.264924 0.0001567844 0.00093875276 -0.00011398282 -0.00035441674 -10.264924 0 950400 -10.264924 -10.264924 4.887105e-05 0.0003786941 -6.4784183e-05 -0.00016729677 -10.264924 0 950500 -10.264924 -10.264924 9.1171594e-07 3.1908586e-06 1.631712e-06 -2.0874227e-06 -10.264924 0 950600 -10.264924 -10.264924 6.4077682e-07 1.0443856e-06 7.2571254e-07 1.5223232e-07 -10.264924 0 950700 -10.264924 -10.264924 -2.9244418e-07 -1.8820884e-07 -4.2376475e-07 -2.6535895e-07 -10.264924 0 950800 -10.264924 -10.264924 7.7621518e-08 1.3985338e-07 -8.9402619e-09 1.0195144e-07 -10.264924 0 950900 -10.264924 -10.264924 -3.7209517e-08 6.4241053e-08 -1.1119006e-07 -6.4679544e-08 -10.264924 0 951000 -10.264924 -10.264924 2.6798931e-09 1.9064086e-08 9.8094949e-10 -1.2005356e-08 -10.264924 0 951076 -10.264924 -10.264924 2.0683446e-10 4.3507589e-10 -1.6739232e-11 2.0216672e-10 -10.264924 0 Loop time of 32.1291 on 1 procs for 1579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2647536189 -10.264923783 -10.264923783 Force two-norm initial, final = 0.0578768 1.61725e-12 Force max component initial, final = 0.0479043 1.13681e-12 Final line search alpha, max atom move = 1 1.13681e-12 Iterations, force evaluations = 1579 3153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.488 | 31.488 | 31.488 | 0.0 | 98.00 Neigh | 0.017158 | 0.017158 | 0.017158 | 0.0 | 0.05 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.50 Output | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.00 Modify | 0.0023079 | 0.0023079 | 0.0023079 | 0.0 | 0.01 Other | | 0.4598 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139842 ave 139842 max 139842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139842 Ave neighs/atom = 1205.53 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 : 951076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951076 -10.261652 -10.261652 6.330618 -5.3068673 7.6230967 16.675625 -10.261652 0 951100 -10.26178 -10.26178 -0.41172947 -0.22611315 -0.61407936 -0.39499592 -10.26178 0 951200 -10.261789 -10.261789 0.082306429 0.25608567 -0.12321424 0.11404787 -10.261789 0 951300 -10.26179 -10.26179 0.13490958 0.020669385 0.1898454 0.19421396 -10.26179 0 951400 -10.261791 -10.261791 0.16217597 0.15031559 0.26749921 0.068713124 -10.261791 0 951500 -10.261792 -10.261792 -0.00078901009 0.012410456 0.005650811 -0.020428297 -10.261792 0 951600 -10.261792 -10.261792 0.0010175858 0.0017561992 0.0020064038 -0.00070984564 -10.261792 0 951614 -10.261792 -10.261792 -0.00057398132 -0.0014464472 -5.0488129e-05 -0.00022500861 -10.261792 0 Loop time of 10.8423 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 = -10.2616524988 -10.2617922644 -10.2617922644 Force two-norm initial, final = 0.0508565 4.51173e-06 Force max component initial, final = 0.0435649 3.78001e-06 Final line search alpha, max atom move = 1 3.78001e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 97.96 Neigh | 0.0078709 | 0.0078709 | 0.0078709 | 0.0 | 0.07 Comm | 0.05529 | 0.05529 | 0.05529 | 0.0 | 0.51 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.01 Other | | 0.1565 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139809 ave 139809 max 139809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139809 Ave neighs/atom = 1205.25 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 : 951614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951614 -10.259197 -10.259197 5.0639472 -3.8200005 5.6640653 13.347777 -10.259197 0 951700 -10.259287 -10.259287 0.12788216 -0.13302568 0.37266968 0.14400248 -10.259287 0 951800 -10.259287 -10.259287 -0.096477979 -0.12819551 -0.053786097 -0.10745233 -10.259287 0 951900 -10.259287 -10.259287 -0.0062858282 -0.015047526 -0.0029722351 -0.00083772305 -10.259287 0 952000 -10.259287 -10.259287 0.003210302 0.0035101939 0.0032927974 0.0028279147 -10.259287 0 952100 -10.259287 -10.259287 0.0059016361 0.0046015828 0.0064116799 0.0066916455 -10.259287 0 952200 -10.259287 -10.259287 0.00022076686 0.00017384374 9.8441434e-05 0.00039001542 -10.259287 0 952300 -10.259287 -10.259287 4.3799804e-06 3.2753829e-06 -3.7855757e-06 1.3650134e-05 -10.259287 0 952325 -10.259287 -10.259287 1.3581594e-08 -2.9732053e-06 4.1384509e-06 -1.1245008e-06 -10.259287 0 Loop time of 14.5285 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2591973845 -10.2592872204 -10.2592872204 Force two-norm initial, final = 0.0399822 1.82348e-08 Force max component initial, final = 0.0348781 1.08153e-08 Final line search alpha, max atom move = 0.5 5.40765e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.239 | 14.239 | 14.239 | 0.0 | 98.01 Neigh | 0.008626 | 0.008626 | 0.008626 | 0.0 | 0.06 Comm | 0.072945 | 0.072945 | 0.072945 | 0.0 | 0.50 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.01 Other | | 0.2069 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139713 ave 139713 max 139713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139713 Ave neighs/atom = 1204.42 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952325 -10.257533 -10.257533 3.4638142 -2.4200453 3.6877964 9.1236917 -10.257533 0 952400 -10.257575 -10.257575 -0.33796745 -0.09706888 -0.93902709 0.022193621 -10.257575 0 952500 -10.257575 -10.257575 0.040347562 0.032323252 -0.08232995 0.17104938 -10.257575 0 952600 -10.257575 -10.257575 0.023353577 0.014010215 0.033362379 0.022688138 -10.257575 0 952700 -10.257575 -10.257575 9.5363117e-05 -0.00020324959 -0.00029307516 0.0007824141 -10.257575 0 952800 -10.257575 -10.257575 0.00047762297 -0.00010032318 0.0080682769 -0.0065350848 -10.257575 0 952900 -10.257575 -10.257575 0.0040850508 0.0022440719 0.006168924 0.0038421563 -10.257575 0 953000 -10.257575 -10.257575 5.9143881e-05 -0.00040245158 0.00030505493 0.00027482829 -10.257575 0 953036 -10.257575 -10.257575 7.8151224e-07 -0.00010588608 8.5544633e-05 2.2685989e-05 -10.257575 0 Loop time of 14.3956 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575329597 -10.2575754945 -10.2575754945 Force two-norm initial, final = 0.027037 4.1172e-07 Force max component initial, final = 0.0238445 2.76773e-07 Final line search alpha, max atom move = 0.5 1.38387e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 97.93 Neigh | 0.017011 | 0.017011 | 0.017011 | 0.0 | 0.12 Comm | 0.073065 | 0.073065 | 0.073065 | 0.0 | 0.51 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.2065 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139624 ave 139624 max 139624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139624 Ave neighs/atom = 1203.66 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 : 953036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953036 -10.256729 -10.256729 1.6711938 -1.1466981 1.7545705 4.4057089 -10.256729 0 953100 -10.256739 -10.256739 -0.020840189 -0.04247587 -0.033788919 0.013744223 -10.256739 0 953200 -10.25674 -10.25674 0.008037408 0.046246898 0.015769094 -0.037903768 -10.25674 0 953300 -10.25674 -10.25674 0.0024835606 0.0052162935 0.031665938 -0.02943155 -10.25674 0 953400 -10.25674 -10.25674 -6.5444905e-06 0.00030922068 -0.00057568917 0.00024683502 -10.25674 0 953500 -10.25674 -10.25674 0.0010715567 0.00056721096 0.00048747987 0.0021599793 -10.25674 0 953600 -10.25674 -10.25674 0.00030305463 5.8905392e-05 0.00018063372 0.00066962479 -10.25674 0 953700 -10.25674 -10.25674 0.00023853312 9.6214358e-05 7.5099115e-05 0.00054428588 -10.25674 0 953743 -10.25674 -10.25674 0.00015489585 0.00015434812 0.00015771215 0.00015262729 -10.25674 0 Loop time of 14.4165 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2567289102 -10.2567397359 -10.2567397359 Force two-norm initial, final = 0.0130403 7.47048e-07 Force max component initial, final = 0.0115155 4.12244e-07 Final line search alpha, max atom move = 0.5 2.06122e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 97.98 Neigh | 0.010136 | 0.010136 | 0.010136 | 0.0 | 0.07 Comm | 0.072895 | 0.072895 | 0.072895 | 0.0 | 0.51 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.2072 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139603 ave 139603 max 139603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139603 Ave neighs/atom = 1203.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953743 -10.256812 -10.256812 -0.12455393 0.10502557 -0.11962074 -0.35906663 -10.256812 0 953800 -10.256813 -10.256813 -0.009791432 -0.07177297 0.021344649 0.021054024 -10.256813 0 953900 -10.256813 -10.256813 -0.012389164 -0.01270807 0.027865674 -0.052325096 -10.256813 0 954000 -10.256813 -10.256813 0.0016626819 0.00059050087 0.0019111605 0.0024863845 -10.256813 0 954100 -10.256813 -10.256813 -0.0033912146 -0.0034668647 -0.0033564923 -0.0033502868 -10.256813 0 954200 -10.256813 -10.256813 6.3738522e-06 2.8407772e-05 -2.9369598e-05 2.0083382e-05 -10.256813 0 954238 -10.256813 -10.256813 -7.704617e-06 -7.0995222e-06 -8.8433475e-06 -7.1709814e-06 -10.256813 0 Loop time of 9.90455 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568117736 -10.2568127752 -10.2568127752 Force two-norm initial, final = 0.00131302 4.35575e-08 Force max component initial, final = 0.000938573 2.31158e-08 Final line search alpha, max atom move = 1 2.31158e-08 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.712 | 9.712 | 9.712 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 0.50 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.01 Other | | 0.1418 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139624 ave 139624 max 139624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139624 Ave neighs/atom = 1203.66 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954238 -10.257778 -10.257778 -1.8814013 1.3200146 -1.942055 -5.0221634 -10.257778 0 954300 -10.257792 -10.257792 -0.037568171 -0.013742614 -0.15051084 0.051548941 -10.257792 0 954400 -10.257792 -10.257792 -0.015764688 -0.051927197 -0.0064269366 0.011060071 -10.257792 0 954500 -10.257792 -10.257792 -0.014297224 -0.016405487 0.017343396 -0.043829582 -10.257792 0 954600 -10.257792 -10.257792 0.0024367748 0.0039167735 0.0027667525 0.00062679828 -10.257792 0 954700 -10.257792 -10.257792 0.00035074255 0.00056649625 -0.0012180104 0.0017037418 -10.257792 0 954800 -10.257792 -10.257792 -0.00016643411 -0.00022052621 -0.0001419201 -0.00013685603 -10.257792 0 954900 -10.257792 -10.257792 -1.7460867e-05 5.693433e-07 3.0973672e-05 -8.3925617e-05 -10.257792 0 955000 -10.257792 -10.257792 -5.3245214e-08 -4.6149349e-08 -2.005815e-07 8.6995206e-08 -10.257792 0 955012 -10.257792 -10.257792 -3.3754597e-08 -2.9537191e-08 -4.7353082e-08 -2.4373519e-08 -10.257792 0 Loop time of 15.5815 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2577779413 -10.257792067 -10.257792067 Force two-norm initial, final = 0.014809 2.21345e-10 Force max component initial, final = 0.0131275 1.2377e-10 Final line search alpha, max atom move = 1 1.2377e-10 Iterations, force evaluations = 774 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.267 | 15.267 | 15.267 | 0.0 | 97.98 Neigh | 0.0094283 | 0.0094283 | 0.0094283 | 0.0 | 0.06 Comm | 0.079375 | 0.079375 | 0.079375 | 0.0 | 0.51 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Other | | 0.2239 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139603 ave 139603 max 139603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139603 Ave neighs/atom = 1203.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955012 -10.259591 -10.259591 -3.4964096 2.595569 -3.7468276 -9.3379703 -10.259591 0 955100 -10.259637 -10.259637 -0.11008721 -0.29854969 -0.18806057 0.15634862 -10.259637 0 955200 -10.259638 -10.259638 -0.035802562 -0.1000693 0.018893825 -0.026232212 -10.259638 0 955300 -10.259638 -10.259638 -0.077412984 -0.218236 -0.081106442 0.067103491 -10.259638 0 955400 -10.259638 -10.259638 -0.067298769 -0.042239433 -0.03357011 -0.12608676 -10.259638 0 955500 -10.259638 -10.259638 -0.0022589388 -0.01178985 0.0079103538 -0.0028973201 -10.259638 0 955600 -10.259638 -10.259638 -0.00086780256 -0.0023425855 0.00051115278 -0.00077197493 -10.259638 0 955662 -10.259638 -10.259638 -5.1165991e-05 -0.00018565575 -0.00025095232 0.00028311009 -10.259638 0 Loop time of 13.0464 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2595908567 -10.259638261 -10.259638261 Force two-norm initial, final = 0.0277209 2.00957e-06 Force max component initial, final = 0.024407 7.39992e-07 Final line search alpha, max atom move = 1 7.39992e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.768 | 12.768 | 12.768 | 0.0 | 97.87 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.17 Comm | 0.067099 | 0.067099 | 0.067099 | 0.0 | 0.51 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.01 Other | | 0.1871 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139633 ave 139633 max 139633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139633 Ave neighs/atom = 1203.73 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 : 955662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955662 -10.262166 -10.262166 -4.9127116 3.7992383 -5.4811143 -13.056259 -10.262166 0 955700 -10.262249 -10.262249 -0.44348275 -0.98460544 -0.49942847 0.15358566 -10.262249 0 955800 -10.262259 -10.262259 0.010844534 -0.19366554 0.075996186 0.15020296 -10.262259 0 955900 -10.262259 -10.262259 -0.0032531103 -0.00078563216 -0.006451901 -0.0025217977 -10.262259 0 956000 -10.262259 -10.262259 -0.00035141603 -0.0026733639 0.0018637317 -0.00024461586 -10.262259 0 956069 -10.262259 -10.262259 -0.00033182817 -0.00048108653 -0.00015029269 -0.00036410528 -10.262259 0 Loop time of 8.21727 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2621657438 -10.2622592495 -10.2622592495 Force two-norm initial, final = 0.0390907 2.09609e-06 Force max component initial, final = 0.0341214 1.25697e-06 Final line search alpha, max atom move = 1 1.25697e-06 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.038 | 8.038 | 8.038 | 0.0 | 97.82 Neigh | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.22 Comm | 0.042556 | 0.042556 | 0.042556 | 0.0 | 0.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.1182 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 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 : 956069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956069 -10.265333 -10.265333 -5.9563475 5.1060572 -7.194152 -15.780948 -10.265333 0 956100 -10.26546 -10.26546 0.6939639 1.9733047 0.13689843 -0.028311404 -10.26546 0 956200 -10.265469 -10.265469 0.42530982 0.63622462 -0.10003908 0.73974392 -10.265469 0 956300 -10.265471 -10.265471 -0.16230461 -0.061975727 -0.41114714 -0.013790957 -10.265471 0 956400 -10.265471 -10.265471 0.037976591 0.1130977 -0.11044572 0.11127779 -10.265471 0 956500 -10.265471 -10.265471 0.030743695 0.0073879582 0.028280811 0.056562318 -10.265471 0 956600 -10.265471 -10.265471 -0.00033066817 -0.00055669576 -0.00054621856 0.00011090979 -10.265471 0 956700 -10.265471 -10.265471 0.0001119396 0.0001470261 6.9355028e-05 0.00011943768 -10.265471 0 956785 -10.265471 -10.265471 1.9384297e-05 7.4529047e-06 7.9353663e-06 4.2764621e-05 -10.265471 0 Loop time of 14.5602 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2653327472 -10.2654714191 -10.2654714191 Force two-norm initial, final = 0.0481639 1.78557e-07 Force max component initial, final = 0.041235 1.11747e-07 Final line search alpha, max atom move = 0.5 5.58736e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 97.86 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 0.20 Comm | 0.074227 | 0.074227 | 0.074227 | 0.0 | 0.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.2083 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139652 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 1203.9 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 : 956785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956785 -10.268784 -10.268784 -6.3563223 6.5296259 -8.7827464 -16.815846 -10.268784 0 956800 -10.268919 -10.268919 -1.1309259 0.78468939 -6.6299163 2.4524492 -10.268919 0 956900 -10.268942 -10.268942 -0.036254642 -0.9159571 0.20074199 0.60645119 -10.268942 0 957000 -10.268944 -10.268944 -0.042929139 0.082396722 0.024730696 -0.23591483 -10.268944 0 957100 -10.268945 -10.268945 0.19820038 0.25166114 0.27018839 0.072751611 -10.268945 0 957200 -10.268946 -10.268946 -0.01582942 -0.044635295 0.028116793 -0.030969757 -10.268946 0 957300 -10.268946 -10.268946 0.017278708 0.0062816678 0.033658362 0.011896093 -10.268946 0 957400 -10.268946 -10.268946 3.0440184e-05 -0.0018231961 0.00080173819 0.0011127785 -10.268946 0 957471 -10.268946 -10.268946 -0.00011929668 7.4439638e-05 -0.0002240207 -0.00020830897 -10.268946 0 Loop time of 13.9646 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2687844642 -10.2689456368 -10.2689456368 Force two-norm initial, final = 0.0533752 8.3591e-07 Force max component initial, final = 0.0439299 5.8517e-07 Final line search alpha, max atom move = 1 5.8517e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 97.82 Neigh | 0.030308 | 0.030308 | 0.030308 | 0.0 | 0.22 Comm | 0.071966 | 0.071966 | 0.071966 | 0.0 | 0.52 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Other | | 0.2007 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139673 ave 139673 max 139673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139673 Ave neighs/atom = 1204.08 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 : 957471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957471 -10.272002 -10.272002 -5.8329882 8.0285155 -10.10924 -15.41824 -10.272002 0 957500 -10.272128 -10.272128 3.4803888 4.0449092 3.7229061 2.6733513 -10.272128 0 957600 -10.27214 -10.27214 0.089237475 0.054969557 0.076234251 0.13650862 -10.27214 0 957700 -10.27214 -10.27214 0.048965404 0.060638341 0.068379479 0.01787839 -10.27214 0 957800 -10.27214 -10.27214 0.0054764569 -0.011820293 0.015215833 0.013033831 -10.27214 0 957900 -10.27214 -10.27214 -0.00012326164 3.2197263e-05 -9.7961734e-05 -0.00030402046 -10.27214 0 958000 -10.27214 -10.27214 2.4688679e-06 -1.4729046e-05 -5.9890243e-05 8.2025893e-05 -10.27214 0 958100 -10.27214 -10.27214 -1.5342314e-07 -1.5993594e-06 2.2574735e-06 -1.1183835e-06 -10.27214 0 958200 -10.27214 -10.27214 -3.303114e-08 -3.7912949e-07 -2.2294359e-07 5.0297967e-07 -10.27214 0 958300 -10.27214 -10.27214 -1.1316302e-09 1.8956956e-09 3.9534847e-09 -9.2440711e-09 -10.27214 0 958372 -10.27214 -10.27214 -1.9996957e-08 -2.6741536e-08 -2.7556715e-08 -5.6926192e-09 -10.27214 0 Loop time of 18.1401 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 = -10.2720016661 -10.2721403946 -10.2721403946 Force two-norm initial, final = 0.0533387 1.0162e-10 Force max component initial, final = 0.0402699 7.19712e-11 Final line search alpha, max atom move = 1 7.19712e-11 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 97.97 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 0.08 Comm | 0.092079 | 0.092079 | 0.092079 | 0.0 | 0.51 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.2585 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139658 ave 139658 max 139658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139658 Ave neighs/atom = 1203.95 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958372 -10.274209 -10.274209 -3.924902 9.5568635 -10.93135 -10.40022 -10.274209 0 958400 -10.274273 -10.274273 1.7059624 0.086285751 1.9416938 3.0899077 -10.274273 0 958500 -10.274278 -10.274278 -0.047633358 -0.075726006 -0.021601883 -0.045572185 -10.274278 0 958600 -10.274278 -10.274278 -0.026874255 -0.064255078 0.014163104 -0.03053079 -10.274278 0 958700 -10.274278 -10.274278 0.0039006319 0.0041283681 0.00096957308 0.0066039545 -10.274278 0 958800 -10.274278 -10.274278 0.0005977985 0.0007658205 0.0004175483 0.00061002671 -10.274278 0 958812 -10.274278 -10.274278 -2.5650615e-07 -1.147342e-06 2.9009205e-05 -2.8631381e-05 -10.274278 0 Loop time of 8.89173 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2742086747 -10.2742780345 -10.2742780345 Force two-norm initial, final = 0.0470766 7.045e-07 Force max component initial, final = 0.0285453 1.55389e-07 Final line search alpha, max atom move = 0.5 7.76947e-08 Iterations, force evaluations = 440 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.706 | 8.706 | 8.706 | 0.0 | 97.91 Neigh | 0.012872 | 0.012872 | 0.012872 | 0.0 | 0.14 Comm | 0.045295 | 0.045295 | 0.045295 | 0.0 | 0.51 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Other | | 0.1267 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139418 ave 139418 max 139418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139418 Ave neighs/atom = 1201.88 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958812 -10.274445 -10.274445 -0.31982217 10.876691 -10.99843 -0.83772769 -10.274445 0 958900 -10.274459 -10.274459 0.015093845 -0.013443732 -0.027742761 0.086468027 -10.274459 0 959000 -10.27446 -10.27446 -0.06961152 -0.11930115 -0.070504188 -0.019029224 -10.27446 0 959100 -10.27446 -10.27446 0.0064725069 0.0048266243 0.0027711055 0.011819791 -10.27446 0 959200 -10.27446 -10.27446 0.00041960338 -0.0043351497 -0.0021051016 0.0076990615 -10.27446 0 959240 -10.27446 -10.27446 -9.5900694e-05 -0.0007193713 -0.00022455055 0.00065621978 -10.27446 0 Loop time of 8.45227 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2744450993 -10.2744595824 -10.2744595824 Force two-norm initial, final = 0.0405018 3.6087e-06 Force max component initial, final = 0.0287167 1.87773e-06 Final line search alpha, max atom move = 1 1.87773e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.288 | 8.288 | 8.288 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.50 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1208 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139391 ave 139391 max 139391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139391 Ave neighs/atom = 1201.65 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959240 -10.271899 -10.271899 4.7697018 11.5296 -10.082849 12.862354 -10.271899 0 959300 -10.271999 -10.271999 0.46805544 0.45536158 1.4931564 -0.54435165 -10.271999 0 959400 -10.272 -10.272 -0.014190087 -0.011655408 -0.0491151 0.018200246 -10.272 0 959500 -10.272001 -10.272001 0.031375074 0.03040846 0.035689656 0.028027105 -10.272001 0 959600 -10.272001 -10.272001 0.0042079334 0.0053524292 0.0028792313 0.0043921395 -10.272001 0 959700 -10.272001 -10.272001 0.0016848284 -2.6329662e-06 0.0027489562 0.002308162 -10.272001 0 959800 -10.272001 -10.272001 0.00020626046 1.9853202e-05 0.00045904059 0.00013988759 -10.272001 0 959877 -10.272001 -10.272001 -8.3209986e-06 -8.2743097e-06 -8.824336e-06 -7.86435e-06 -10.272001 0 Loop time of 12.6856 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2718986727 -10.2720005872 -10.2720005872 Force two-norm initial, final = 0.0528736 8.16946e-08 Force max component initial, final = 0.0335831 2.30496e-08 Final line search alpha, max atom move = 1 2.30496e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 97.98 Neigh | 0.0089698 | 0.0089698 | 0.0089698 | 0.0 | 0.07 Comm | 0.064012 | 0.064012 | 0.064012 | 0.0 | 0.50 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.01 Other | | 0.1819 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959877 -10.266419 -10.266419 10.444888 11.063683 -8.2798324 28.550812 -10.266419 0 959900 -10.266775 -10.266775 -1.9870599 -2.5767556 -1.4547728 -1.9296513 -10.266775 0 960000 -10.266826 -10.266826 -0.11426117 0.017896746 -0.28365156 -0.077028708 -10.266826 0 960100 -10.266826 -10.266826 -0.069930937 -0.24273283 0.0069088681 0.026031155 -10.266826 0 960200 -10.266826 -10.266826 -0.12585625 -0.12623312 -0.1065305 -0.14480513 -10.266826 0 960300 -10.266827 -10.266827 0.0083828045 -0.014883073 -0.035920592 0.075952079 -10.266827 0 960400 -10.266827 -10.266827 -0.001014821 -0.0011396855 -0.0013493968 -0.00055538073 -10.266827 0 960500 -10.266827 -10.266827 -0.00083354826 -0.0003088577 -0.0003481257 -0.0018436614 -10.266827 0 960546 -10.266827 -10.266827 8.9275332e-06 1.4435982e-05 2.0716595e-05 -8.369977e-06 -10.266827 0 Loop time of 13.5555 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2664185329 -10.2668268143 -10.2668268143 Force two-norm initial, final = 0.0846484 1.04822e-07 Force max component initial, final = 0.074556 5.41268e-08 Final line search alpha, max atom move = 1 5.41268e-08 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 97.77 Neigh | 0.03471 | 0.03471 | 0.03471 | 0.0 | 0.26 Comm | 0.070495 | 0.070495 | 0.070495 | 0.0 | 0.52 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.1965 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 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 : 960546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960546 -10.258725 -10.258725 15.169401 9.3355919 -6.1011558 42.273765 -10.258725 0 960600 -10.259499 -10.259499 -0.76534263 -1.3439185 -0.64224842 -0.30986101 -10.259499 0 960700 -10.259543 -10.259543 -0.20042766 -0.23956235 -1.1620549 0.80033428 -10.259543 0 960800 -10.259548 -10.259548 0.17821001 0.14298828 -0.11105306 0.50269481 -10.259548 0 960900 -10.259549 -10.259549 -0.041597258 -0.045464328 -0.040078935 -0.039248511 -10.259549 0 961000 -10.259549 -10.259549 -0.015473253 0.0085772627 -0.036454003 -0.018543019 -10.259549 0 961100 -10.259549 -10.259549 -0.020355603 -0.059395762 -0.014276871 0.012605825 -10.259549 0 961200 -10.259549 -10.259549 -0.0090278428 -0.00061302062 0.024876232 -0.05134674 -10.259549 0 961300 -10.25955 -10.25955 0.0044565658 0.0055816639 0.0044506398 0.0033373937 -10.25955 0 961400 -10.25955 -10.25955 -0.0043265983 -0.0037714332 -0.0054511396 -0.003757222 -10.25955 0 961500 -10.25955 -10.25955 0.0011340532 0.00089099471 0.00062786563 0.0018832994 -10.25955 0 961600 -10.25955 -10.25955 1.0354296e-05 1.816309e-05 1.9145153e-05 -6.2453542e-06 -10.25955 0 961601 -10.25955 -10.25955 1.0354296e-05 1.816309e-05 1.9145153e-05 -6.2453542e-06 -10.25955 0 Loop time of 21.3422 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2587253597 -10.2595495156 -10.2595495156 Force two-norm initial, final = 0.116999 1.10572e-07 Force max component initial, final = 0.110427 5.00399e-08 Final line search alpha, max atom move = 0.5 2.502e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 97.80 Neigh | 0.049791 | 0.049791 | 0.049791 | 0.0 | 0.23 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.52 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.3073 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139302 ave 139302 max 139302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139302 Ave neighs/atom = 1200.88 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 : 961601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961601 -10.249976 -10.249976 18.079553 6.8388228 -4.0657005 51.465538 -10.249976 0 961700 -10.251113 -10.251113 -0.51243453 -0.23337996 -0.5706692 -0.73325444 -10.251113 0 961800 -10.251124 -10.251124 0.0018501543 -0.17608614 -0.087131949 0.26876855 -10.251124 0 961900 -10.251124 -10.251124 -0.10362063 -0.0367112 -0.03568138 -0.2384693 -10.251124 0 962000 -10.251125 -10.251125 0.0072404846 0.051775906 -0.0040922269 -0.025962225 -10.251125 0 962100 -10.251125 -10.251125 -0.011994329 -0.029120416 -0.006632476 -0.00023009622 -10.251125 0 962200 -10.251125 -10.251125 0.0075301097 0.023508309 0.020267118 -0.021185098 -10.251125 0 962300 -10.251125 -10.251125 -0.01042418 -0.012679036 -0.027034239 0.0084407361 -10.251125 0 962400 -10.251125 -10.251125 -3.6443417e-06 0.00018884083 -5.7929946e-05 -0.00014184391 -10.251125 0 962500 -10.251125 -10.251125 -3.9272549e-08 -1.6917088e-07 6.2773378e-07 -5.7638054e-07 -10.251125 0 962561 -10.251125 -10.251125 -4.2795279e-08 -1.4260654e-07 -4.7065843e-08 6.1286549e-08 -10.251125 0 Loop time of 19.5131 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2499758733 -10.2511247518 -10.2511247518 Force two-norm initial, final = 0.13945 5.2085e-10 Force max component initial, final = 0.1345 3.72934e-10 Final line search alpha, max atom move = 0.5 1.86467e-10 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.064 | 19.064 | 19.064 | 0.0 | 97.70 Neigh | 0.065864 | 0.065864 | 0.065864 | 0.0 | 0.34 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.52 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.2804 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 962561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962561 -10.241166 -10.241166 18.974789 4.1629752 -2.4982814 55.259673 -10.241166 0 962600 -10.242365 -10.242365 0.97718967 1.3678799 2.0216361 -0.45794707 -10.242365 0 962700 -10.242406 -10.242406 -0.83546885 0.77492351 0.04656616 -3.3278962 -10.242406 0 962800 -10.242438 -10.242438 -0.12998012 -0.015933466 -0.19404432 -0.17996257 -10.242438 0 962900 -10.242439 -10.242439 -0.14007515 -0.14955425 -0.33978284 0.069111641 -10.242439 0 963000 -10.242439 -10.242439 -0.056860225 -0.04427987 -0.08571369 -0.040587116 -10.242439 0 963100 -10.242439 -10.242439 -0.012169136 -0.0083130727 -0.018257154 -0.0099371824 -10.242439 0 963200 -10.242439 -10.242439 -0.0082054548 -0.0062743843 -0.013658506 -0.0046834743 -10.242439 0 963264 -10.242439 -10.242439 -0.00055714319 -0.00039441018 -0.00097425461 -0.00030276478 -10.242439 0 Loop time of 14.2406 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 = -10.2411663362 -10.2424394097 -10.2424394097 Force two-norm initial, final = 0.148563 3.13223e-06 Force max component initial, final = 0.144499 2.54913e-06 Final line search alpha, max atom move = 1 2.54913e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 97.47 Neigh | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.54 Comm | 0.076147 | 0.076147 | 0.076147 | 0.0 | 0.53 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.2059 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 963264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963264 -10.232892 -10.232892 18.420037 1.907737 -1.4175945 54.769969 -10.232892 0 963300 -10.234047 -10.234047 2.4480169 3.0428496 1.1514117 3.1497894 -10.234047 0 963400 -10.234111 -10.234111 -0.069079892 0.07740473 -0.19006753 -0.094576873 -10.234111 0 963500 -10.234112 -10.234112 0.014488117 0.090232766 -0.052523088 0.0057546739 -10.234112 0 963600 -10.234113 -10.234113 0.011909206 0.025242228 -0.016631156 0.027116545 -10.234113 0 963700 -10.234113 -10.234113 -0.0004958035 -0.0022880659 0.00052567424 0.00027498111 -10.234113 0 963800 -10.234113 -10.234113 -1.1774916e-05 -2.7738341e-07 -5.1905298e-06 -2.9856836e-05 -10.234113 0 963876 -10.234113 -10.234113 9.9234971e-06 2.285456e-05 4.1003339e-06 2.8155972e-06 -10.234113 0 Loop time of 12.4027 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2328917109 -10.2341126293 -10.2341126293 Force two-norm initial, final = 0.14681 6.1479e-08 Force max component initial, final = 0.143308 5.98452e-08 Final line search alpha, max atom move = 1 5.98452e-08 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 97.38 Neigh | 0.079211 | 0.079211 | 0.079211 | 0.0 | 0.64 Comm | 0.067079 | 0.067079 | 0.067079 | 0.0 | 0.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.01 Other | | 0.178 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 963876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963876 -10.225434 -10.225434 16.95549 0.17604103 -0.74207847 51.432507 -10.225434 0 963900 -10.226372 -10.226372 -0.59498103 0.66092182 -0.77006077 -1.6758041 -10.226372 0 964000 -10.226495 -10.226495 -0.012264437 -0.25412786 0.12810067 0.08923388 -10.226495 0 964100 -10.226498 -10.226498 0.063990473 -0.062423017 0.12699719 0.12739725 -10.226498 0 964200 -10.226498 -10.226498 0.0046269812 0.0046300091 0.0055399684 0.003710966 -10.226498 0 964300 -10.226498 -10.226498 -0.0050516737 -0.017887173 -0.0009926772 0.0037248294 -10.226498 0 964400 -10.226498 -10.226498 0.0041279723 0.0060138719 0.0068976249 -0.00052757995 -10.226498 0 964500 -10.226498 -10.226498 0.0036815274 0.0051659493 0.0050647791 0.00081385386 -10.226498 0 964600 -10.226498 -10.226498 0.0011787044 0.0018293024 0.00084333418 0.00086347678 -10.226498 0 964700 -10.226498 -10.226498 0.00057417968 0.001426792 -0.00011428827 0.00041003531 -10.226498 0 964800 -10.226498 -10.226498 8.5685772e-06 0.00019559198 -0.00049284988 0.00032296363 -10.226498 0 964900 -10.226498 -10.226498 0.00029495179 0.00045017303 0.0004046254 3.0056931e-05 -10.226498 0 965000 -10.226498 -10.226498 0.00032105942 0.00012543985 0.00035711737 0.00048062104 -10.226498 0 965100 -10.226498 -10.226498 1.5961935e-05 9.286687e-05 4.4239045e-05 -8.9220109e-05 -10.226498 0 965200 -10.226498 -10.226498 -5.6099995e-05 -3.3339246e-05 -6.671838e-05 -6.8242358e-05 -10.226498 0 965289 -10.226498 -10.226498 -1.1381301e-09 -1.5916209e-06 2.584476e-07 1.3297589e-06 -10.226498 0 Loop time of 28.4018 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2254344143 -10.2264984066 -10.2264984066 Force two-norm initial, final = 0.137737 7.58045e-09 Force max component initial, final = 0.134661 4.17021e-09 Final line search alpha, max atom move = 0.5 2.0851e-09 Iterations, force evaluations = 1413 2821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.802 | 27.802 | 27.802 | 0.0 | 97.89 Neigh | 0.045036 | 0.045036 | 0.045036 | 0.0 | 0.16 Comm | 0.14461 | 0.14461 | 0.14461 | 0.0 | 0.51 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 0.4072 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 965289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965289 -10.218891 -10.218891 15.066249 -0.92925588 -0.3401216 46.468126 -10.218891 0 965300 -10.219591 -10.219591 -3.1805423 -4.4679954 -1.7475538 -3.3260777 -10.219591 0 965400 -10.219757 -10.219757 -0.012008781 -0.043878261 0.010539823 -0.0026879045 -10.219757 0 965500 -10.219758 -10.219758 -0.02743115 -0.010856839 -0.014224715 -0.057211898 -10.219758 0 965600 -10.219758 -10.219758 -0.11503761 -0.089974234 -0.051284712 -0.20385387 -10.219758 0 965700 -10.219758 -10.219758 0.02030394 0.0097052193 0.0064911252 0.044715475 -10.219758 0 965800 -10.219758 -10.219758 -0.0049387424 -0.0018223586 -0.010420125 -0.0025737431 -10.219758 0 965900 -10.219758 -10.219758 -6.6132708e-05 0.0016375753 0.00025788609 -0.0020938595 -10.219758 0 965995 -10.219758 -10.219758 2.5376251e-08 4.9078299e-07 -3.0259124e-07 -1.12063e-07 -10.219758 0 Loop time of 14.2939 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2188914781 -10.2197583496 -10.2197583496 Force two-norm initial, final = 0.124449 1.08328e-07 Force max component initial, final = 0.121738 2.59279e-08 Final line search alpha, max atom move = 0.5 1.2964e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 97.41 Neigh | 0.084899 | 0.084899 | 0.084899 | 0.0 | 0.59 Comm | 0.077167 | 0.077167 | 0.077167 | 0.0 | 0.54 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2069 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 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 : 965995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965995 -10.220015 -10.220015 -0.52458543 -0.13976892 0.19528331 -1.6292707 -10.220015 0 966000 -10.220016 -10.220016 0.11448017 0.71453123 -0.17474642 -0.19634431 -10.220016 0 966100 -10.220017 -10.220017 0.00079317143 -0.051757916 -0.0048721067 0.059009537 -10.220017 0 966200 -10.220017 -10.220017 0.017353576 0.015494101 0.01173669 0.024829936 -10.220017 0 966300 -10.220017 -10.220017 0.0010808873 0.0020839564 0.008240488 -0.0070817824 -10.220017 0 966400 -10.220017 -10.220017 0.00010281568 0.00011868677 4.4095059e-05 0.0001456652 -10.220017 0 966466 -10.220017 -10.220017 2.3766502e-05 -1.4443788e-05 4.4429776e-05 4.1313517e-05 -10.220017 0 Loop time of 9.31505 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2200154097 -10.2200166223 -10.2200166223 Force two-norm initial, final = 0.00440577 2.32461e-07 Force max component initial, final = 0.00427084 1.16462e-07 Final line search alpha, max atom move = 1 1.16462e-07 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.133 | 9.133 | 9.133 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047346 | 0.047346 | 0.047346 | 0.0 | 0.51 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.1338 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966466 -10.213528 -10.213528 12.990507 -1.6485778 -0.10208267 40.72218 -10.213528 0 966500 -10.214142 -10.214142 0.83044794 0.20460451 1.3699771 0.91676216 -10.214142 0 966600 -10.214191 -10.214191 -0.33386293 0.39222235 -0.079607704 -1.3142034 -10.214191 0 966700 -10.214196 -10.214196 0.047890873 0.043303855 0.2952156 -0.19484684 -10.214196 0 966800 -10.214197 -10.214197 0.1257418 0.17632971 0.16588694 0.035008746 -10.214197 0 966900 -10.214197 -10.214197 -0.015045272 -0.011470385 -0.0072560125 -0.026409418 -10.214197 0 967000 -10.214197 -10.214197 0.0054866187 -0.00059285672 -0.0024061012 0.019458814 -10.214197 0 967100 -10.214197 -10.214197 0.00062228342 -0.00059372042 0.0001318908 0.0023286799 -10.214197 0 967177 -10.214197 -10.214197 -7.78182e-07 3.7535905e-05 -1.0283444e-05 -2.9587007e-05 -10.214197 0 Loop time of 14.466 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2135283461 -10.2141970373 -10.2141970373 Force two-norm initial, final = 0.10912 4.08778e-07 Force max component initial, final = 0.106743 9.84485e-08 Final line search alpha, max atom move = 0.5 4.92242e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.105 | 14.105 | 14.105 | 0.0 | 97.51 Neigh | 0.073842 | 0.073842 | 0.073842 | 0.0 | 0.51 Comm | 0.077499 | 0.077499 | 0.077499 | 0.0 | 0.54 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.01 Other | | 0.2082 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138769 ave 138769 max 138769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138769 Ave neighs/atom = 1196.28 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 : 967177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967177 -10.208793 -10.208793 10.982798 -1.9025919 0.019271204 34.831714 -10.208793 0 967200 -10.209224 -10.209224 0.48669788 0.61876897 0.35793846 0.48338621 -10.209224 0 967300 -10.209276 -10.209276 0.19811228 -0.087992619 0.55160376 0.1307257 -10.209276 0 967400 -10.209282 -10.209282 -0.029087668 0.38740684 -0.25007973 -0.22459011 -10.209282 0 967500 -10.209284 -10.209284 -0.17098765 0.030831116 -0.23797585 -0.30581822 -10.209284 0 967600 -10.209285 -10.209285 0.0047310534 -0.060614596 -0.0040093896 0.078817145 -10.209285 0 967700 -10.209285 -10.209285 -0.0098929624 -0.0062026003 -0.028055533 0.0045792462 -10.209285 0 967800 -10.209286 -10.209286 0.00081507822 0.0015538345 0.0053626995 -0.0044712994 -10.209286 0 967883 -10.209286 -10.209286 2.5755272e-08 -8.7073858e-08 -7.6725612e-07 9.3159579e-07 -10.209286 0 Loop time of 14.2862 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2087932592 -10.2092855008 -10.2092855008 Force two-norm initial, final = 0.0933915 5.41051e-08 Force max component initial, final = 0.0913498 1.13092e-08 Final line search alpha, max atom move = 0.5 5.65462e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.971 | 13.971 | 13.971 | 0.0 | 97.80 Neigh | 0.034513 | 0.034513 | 0.034513 | 0.0 | 0.24 Comm | 0.073565 | 0.073565 | 0.073565 | 0.0 | 0.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.2054 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 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 : 967883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967883 -10.204901 -10.204901 8.9882127 -1.9467689 0.062641969 28.848765 -10.204901 0 967900 -10.205191 -10.205191 -0.99525777 -1.3706299 -0.62540962 -0.98973377 -10.205191 0 968000 -10.205239 -10.205239 0.49207338 0.64854733 0.3954145 0.4322583 -10.205239 0 968100 -10.205241 -10.205241 -0.16250718 -0.29710178 -0.031343177 -0.1590766 -10.205241 0 968200 -10.205242 -10.205242 -0.17913039 -0.31755633 -0.05426391 -0.16557094 -10.205242 0 968300 -10.205243 -10.205243 0.018361234 0.020694503 0.0070535022 0.027335696 -10.205243 0 968400 -10.205243 -10.205243 -0.0015986685 -0.001757809 0.00042004778 -0.0034582444 -10.205243 0 968500 -10.205243 -10.205243 -0.00067208947 0.00059983959 -0.00012712444 -0.0024889836 -10.205243 0 968589 -10.205243 -10.205243 -1.093135e-08 1.3085281e-06 -1.1358156e-06 -2.0550653e-07 -10.205243 0 Loop time of 14.2865 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2049005423 -10.2052430644 -10.2052430644 Force two-norm initial, final = 0.0774155 4.0347e-08 Force max component initial, final = 0.075693 1.00333e-08 Final line search alpha, max atom move = 0.5 5.01664e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 97.80 Neigh | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.24 Comm | 0.073664 | 0.073664 | 0.073664 | 0.0 | 0.52 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.01 Other | | 0.2044 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 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 : 968589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968589 -10.201802 -10.201802 7.149139 -1.7335776 0.074082315 23.106912 -10.201802 0 968600 -10.20198 -10.20198 -0.77453103 -0.49877195 -0.98878216 -0.83603898 -10.20198 0 968700 -10.202021 -10.202021 -0.18670276 -0.32089854 0.060996022 -0.30020577 -10.202021 0 968800 -10.202023 -10.202023 -0.0010062514 -0.18926964 0.08665298 0.099597906 -10.202023 0 968900 -10.202024 -10.202024 -0.0064391497 -0.094339486 0.15186672 -0.076844681 -10.202024 0 969000 -10.202024 -10.202024 0.022464937 -0.019319289 0.045453075 0.041261024 -10.202024 0 969100 -10.202024 -10.202024 0.0013729791 -0.0059269418 0.0050077186 0.0050381606 -10.202024 0 969200 -10.202024 -10.202024 -0.00032834984 -0.00021790791 -0.00024887507 -0.00051826653 -10.202024 0 969296 -10.202024 -10.202024 -4.1020707e-07 7.925738e-07 -1.3896128e-06 -6.3358226e-07 -10.202024 0 Loop time of 14.2533 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2018021382 -10.2020244763 -10.2020244763 Force two-norm initial, final = 0.0620394 7.1719e-08 Force max component initial, final = 0.0606508 1.39398e-08 Final line search alpha, max atom move = 0.5 6.96992e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 97.73 Neigh | 0.041587 | 0.041587 | 0.041587 | 0.0 | 0.29 Comm | 0.07516 | 0.07516 | 0.07516 | 0.0 | 0.53 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.2061 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 1196.43 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 : 969296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969296 -10.199454 -10.199454 5.3733428 -1.4499053 0.073607628 17.496326 -10.199454 0 969300 -10.199472 -10.199472 -8.216828 -14.023884 -14.997164 4.3705636 -10.199472 0 969400 -10.199583 -10.199583 0.073016036 0.071307783 0.13986314 0.0078771856 -10.199583 0 969500 -10.199583 -10.199583 0.060353005 0.19892055 0.025068031 -0.04292956 -10.199583 0 969600 -10.199584 -10.199584 0.060123018 -0.0071930132 0.043851481 0.14371059 -10.199584 0 969700 -10.199584 -10.199584 -0.11636367 -0.12641194 -0.039697636 -0.18298143 -10.199584 0 969800 -10.199584 -10.199584 -0.0018672987 -0.00096936596 0.0015264915 -0.0061590216 -10.199584 0 969900 -10.199584 -10.199584 -0.00080635006 -0.0016044146 -0.00052508211 -0.00028955352 -10.199584 0 970000 -10.199584 -10.199584 -1.8610454e-05 -3.9223466e-05 0.00095926135 -0.00097586924 -10.199584 0 970097 -10.199584 -10.199584 2.4517005e-05 9.817838e-05 0.00013451 -0.00015913737 -10.199584 0 Loop time of 16.1263 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 = -10.1994538759 -10.199583907 -10.199583907 Force two-norm initial, final = 0.047011 6.30025e-07 Force max component initial, final = 0.0459385 4.17835e-07 Final line search alpha, max atom move = 1 4.17835e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.784 | 15.784 | 15.784 | 0.0 | 97.88 Neigh | 0.025863 | 0.025863 | 0.025863 | 0.0 | 0.16 Comm | 0.083034 | 0.083034 | 0.083034 | 0.0 | 0.51 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.01 Other | | 0.2318 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 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 : 970097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970097 -10.19782 -10.19782 3.7309707 -1.0434521 0.060589695 12.175775 -10.19782 0 970100 -10.197825 -10.197825 2.8356779 1.4669273 1.0545074 5.9855991 -10.197825 0 970200 -10.197884 -10.197884 -0.0040198532 -0.036562905 0.059639562 -0.035136217 -10.197884 0 970300 -10.197884 -10.197884 -0.00053407468 -0.0037375911 0.042507054 -0.040371686 -10.197884 0 970400 -10.197884 -10.197884 0.013401649 0.021760724 0.027432243 -0.008988021 -10.197884 0 970500 -10.197884 -10.197884 0.00024625532 0.0020807143 0.0015485112 -0.0028904596 -10.197884 0 970600 -10.197884 -10.197884 -0.00015156314 -0.00043790754 9.4232117e-06 -2.6205099e-05 -10.197884 0 970688 -10.197884 -10.197884 7.8571173e-07 4.5673927e-05 0.00017879545 -0.00022211224 -10.197884 0 Loop time of 11.7335 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1978196274 -10.1978838251 -10.1978838251 Force two-norm initial, final = 0.0327255 7.80422e-07 Force max component initial, final = 0.0319765 5.83323e-07 Final line search alpha, max atom move = 1 5.83323e-07 Iterations, force evaluations = 591 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 97.94 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 0.10 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.51 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.1686 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138764 ave 138764 max 138764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138764 Ave neighs/atom = 1196.24 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 : 970688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970688 -10.196875 -10.196875 2.1446955 -0.61310117 0.034416215 7.0127714 -10.196875 0 970700 -10.196892 -10.196892 -0.043318604 -0.20141718 0.0030979722 0.068363393 -10.196892 0 970800 -10.196897 -10.196897 0.0072821499 0.089457744 0.055525018 -0.12313631 -10.196897 0 970900 -10.196897 -10.196897 -0.014335338 -0.043936692 -0.015428346 0.016359022 -10.196897 0 971000 -10.196897 -10.196897 0.0082042679 0.014676999 -0.0095497928 0.019485597 -10.196897 0 971100 -10.196897 -10.196897 -0.019139053 -0.021315859 -0.009454358 -0.026646943 -10.196897 0 971152 -10.196897 -10.196897 -0.0004975119 -0.00069978826 -0.00026752204 -0.00052522541 -10.196897 0 Loop time of 9.29615 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.19687481 -10.1968970549 -10.1968970549 Force two-norm initial, final = 0.018862 3.35895e-06 Force max component initial, final = 0.0184204 1.83832e-06 Final line search alpha, max atom move = 1 1.83832e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1008 | 9.1008 | 9.1008 | 0.0 | 97.90 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 0.14 Comm | 0.047611 | 0.047611 | 0.047611 | 0.0 | 0.51 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Other | | 0.1338 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 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 : 971152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971152 -10.196604 -10.196604 0.61830585 -0.17831113 -0.0092939994 2.0425227 -10.196604 0 971200 -10.196607 -10.196607 -0.018499264 0.13191007 -0.062349468 -0.1250584 -10.196607 0 971300 -10.196607 -10.196607 -0.015156047 0.065450016 -0.03308948 -0.077828678 -10.196607 0 971400 -10.196607 -10.196607 -0.0021123205 0.010128885 -0.003912705 -0.012553141 -10.196607 0 971500 -10.196607 -10.196607 -3.0282701e-05 0.00057869592 -0.00015027082 -0.0005192732 -10.196607 0 971527 -10.196607 -10.196607 -2.4282888e-06 6.0193207e-06 3.7505592e-05 -5.080978e-05 -10.196607 0 Loop time of 7.4506 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1966044016 -10.19660708 -10.19660708 Force two-norm initial, final = 0.005536 5.02084e-07 Force max component initial, final = 0.00536561 1.33475e-07 Final line search alpha, max atom move = 0.5 6.67375e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3048 | 7.3048 | 7.3048 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037655 | 0.037655 | 0.037655 | 0.0 | 0.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.01 Other | | 0.1074 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971527 -10.197005 -10.197005 -0.82968885 0.27620656 -0.0095133399 -2.7557598 -10.197005 0 971600 -10.197009 -10.197009 0.025190378 0.083217706 -0.088336447 0.080689874 -10.197009 0 971700 -10.197009 -10.197009 -0.021652241 -0.024472686 -0.025524906 -0.014959129 -10.197009 0 971761 -10.197009 -10.197009 -0.00023054543 -0.00053686191 -0.00051046571 0.00035569133 -10.197009 0 Loop time of 4.70161 on 1 procs for 234 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1970049038 -10.1970091986 -10.1970091986 Force two-norm initial, final = 0.00744983 3.33889e-06 Force max component initial, final = 0.00723947 1.41029e-06 Final line search alpha, max atom move = 1 1.41029e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6055 | 4.6055 | 4.6055 | 0.0 | 97.95 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.08 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.51 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Other | | 0.06812 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 1196.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971761 -10.198083 -10.198083 -2.305676 0.65989789 -0.068624392 -7.5083014 -10.198083 0 971800 -10.198109 -10.198109 0.032578641 0.079928472 0.2094507 -0.19164325 -10.198109 0 971900 -10.19811 -10.19811 0.021749934 0.07370697 0.014585844 -0.023043013 -10.19811 0 972000 -10.19811 -10.19811 0.015501977 0.022313801 0.0089294769 0.015262653 -10.19811 0 972100 -10.19811 -10.19811 0.01760311 0.018721907 0.020068923 0.014018501 -10.19811 0 972200 -10.19811 -10.19811 0.00023923754 -0.00041807206 0.00023613505 0.00089964963 -10.19811 0 972300 -10.19811 -10.19811 -4.1383431e-05 0.00028969333 -2.3310596e-05 -0.00039053303 -10.19811 0 972400 -10.19811 -10.19811 4.8560732e-05 -7.3091625e-05 5.5365314e-05 0.00016340851 -10.19811 0 972479 -10.19811 -10.19811 -4.8181053e-08 1.784785e-07 -4.1681592e-07 9.3794265e-08 -10.19811 0 Loop time of 14.2971 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.198083462 -10.1981101056 -10.1981101056 Force two-norm initial, final = 0.0201906 6.20778e-09 Force max component initial, final = 0.0197238 1.60935e-09 Final line search alpha, max atom move = 0.5 8.04677e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.01 | 14.01 | 14.01 | 0.0 | 97.99 Neigh | 0.0088329 | 0.0088329 | 0.0088329 | 0.0 | 0.06 Comm | 0.072738 | 0.072738 | 0.072738 | 0.0 | 0.51 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.2045 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138773 ave 138773 max 138773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138773 Ave neighs/atom = 1196.32 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972479 -10.199858 -10.199858 -3.7164236 1.0564522 -0.08170466 -12.124018 -10.199858 0 972500 -10.19992 -10.19992 -0.98278065 0.34745459 -2.5955926 -0.7002039 -10.19992 0 972600 -10.199927 -10.199927 -0.21736319 -0.2160909 -0.26475076 -0.17124791 -10.199927 0 972700 -10.199927 -10.199927 -0.097999671 -0.1066504 -0.078937224 -0.10841139 -10.199927 0 972800 -10.199927 -10.199927 0.021242102 0.036030764 0.026718817 0.00097672486 -10.199927 0 972900 -10.199927 -10.199927 0.0054455603 -6.2574587e-05 0.0089295799 0.0074696757 -10.199927 0 973000 -10.199927 -10.199927 0.0073037487 0.0034174943 0.0045606923 0.01393306 -10.199927 0 973100 -10.199927 -10.199927 -0.0023552168 -0.0018526907 -0.0021990856 -0.003013874 -10.199927 0 973200 -10.199927 -10.199927 -0.00017618097 -6.2485527e-05 -0.0002130832 -0.00025297418 -10.199927 0 973300 -10.199927 -10.199927 4.2410844e-06 0.00011315376 -0.00013036915 2.9938645e-05 -10.199927 0 973400 -10.199927 -10.199927 1.6059137e-06 1.5222206e-06 1.6076636e-06 1.6878568e-06 -10.199927 0 973500 -10.199927 -10.199927 -2.1809123e-10 -2.337452e-10 2.291019e-10 -6.496304e-10 -10.199927 0 973528 -10.199927 -10.199927 -1.4166497e-10 -1.2951745e-10 8.008159e-11 -3.7555904e-10 -10.199927 0 Loop time of 21.103 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1998576658 -10.1999273319 -10.1999273319 Force two-norm initial, final = 0.0325897 1.15979e-12 Force max component initial, final = 0.0318453 9.86451e-13 Final line search alpha, max atom move = 1 9.86451e-13 Iterations, force evaluations = 1049 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.667 | 20.667 | 20.667 | 0.0 | 97.93 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.10 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.51 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.305 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138898 ave 138898 max 138898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138898 Ave neighs/atom = 1197.4 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 : 973528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973528 -10.202357 -10.202357 -5.14469 1.3424282 -0.11067403 -16.665824 -10.202357 0 973600 -10.202486 -10.202486 -0.18052801 -0.41519979 0.37917521 -0.50555944 -10.202486 0 973700 -10.202491 -10.202491 0.01289678 0.022244762 0.013790936 0.002654641 -10.202491 0 973800 -10.202491 -10.202491 0.028754657 -0.00032171254 -0.0016822262 0.08826791 -10.202491 0 973900 -10.202491 -10.202491 0.00090533746 0.00092105992 0.00091557045 0.00087938201 -10.202491 0 974000 -10.202491 -10.202491 0.00010212232 -0.0002762204 0.00050343226 7.9155112e-05 -10.202491 0 974100 -10.202491 -10.202491 -6.471944e-07 -4.6807066e-06 -2.3741719e-06 5.1132953e-06 -10.202491 0 974134 -10.202491 -10.202491 2.9468722e-07 -2.6871934e-09 5.7693831e-07 3.0981053e-07 -10.202491 0 Loop time of 12.2762 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2023567842 -10.2024906591 -10.2024906591 Force two-norm initial, final = 0.0447712 1.78461e-09 Force max component initial, final = 0.043767 1.51479e-09 Final line search alpha, max atom move = 1 1.51479e-09 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 97.90 Neigh | 0.014383 | 0.014383 | 0.014383 | 0.0 | 0.12 Comm | 0.062787 | 0.062787 | 0.062787 | 0.0 | 0.51 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.1789 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 1197.23 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974134 -10.205619 -10.205619 -6.6153175 1.511369 -0.12396009 -21.233361 -10.205619 0 974200 -10.205835 -10.205835 0.75321026 2.5678653 0.65614535 -0.96437983 -10.205835 0 974300 -10.205839 -10.205839 0.072364107 -0.13416248 0.044265014 0.30698979 -10.205839 0 974400 -10.205839 -10.205839 0.034910819 -0.05875478 0.0033219521 0.16016529 -10.205839 0 974500 -10.205839 -10.205839 -0.024749171 -0.018867327 0.002879687 -0.058259873 -10.205839 0 974600 -10.205839 -10.205839 0.0018661216 0.016519635 0.0206529 -0.03157417 -10.205839 0 974700 -10.205839 -10.205839 0.012089541 0.019990152 0.013335387 0.0029430842 -10.205839 0 974800 -10.205839 -10.205839 0.0029858538 -0.0016392799 0.00031287096 0.01028397 -10.205839 0 974900 -10.205839 -10.205839 0.0021392467 0.0025653007 -0.00072614632 0.0045785859 -10.205839 0 975000 -10.205839 -10.205839 -0.0024722088 -0.0010495667 -0.0036515794 -0.0027154803 -10.205839 0 975100 -10.205839 -10.205839 9.1406532e-05 -0.00032700003 0.00061252586 -1.1306227e-05 -10.205839 0 975145 -10.205839 -10.205839 5.6808648e-05 0.00093065762 -0.00030004928 -0.0004601824 -10.205839 0 Loop time of 20.269 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2056185722 -10.2058389594 -10.2058389594 Force two-norm initial, final = 0.056992 2.84718e-06 Force max component initial, final = 0.055748 2.44257e-06 Final line search alpha, max atom move = 1 2.44257e-06 Iterations, force evaluations = 1011 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.844 | 19.844 | 19.844 | 0.0 | 97.90 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 0.13 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.51 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.01 Other | | 0.292 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 1197.99 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 : 975145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975145 -10.209688 -10.209688 -8.0733096 1.5692965 -0.11045191 -25.678773 -10.209688 0 975200 -10.210009 -10.210009 0.099995449 -0.032911455 1.0784427 -0.74554489 -10.210009 0 975300 -10.210018 -10.210018 0.14731456 -0.0035270831 0.30167192 0.14379883 -10.210018 0 975400 -10.210018 -10.210018 0.011390042 0.017504127 0.025034226 -0.008368227 -10.210018 0 975500 -10.210018 -10.210018 -0.0047843995 0.00089511209 -0.012606868 -0.0026414426 -10.210018 0 975600 -10.210018 -10.210018 0.00052451252 0.00034471822 0.00084450051 0.00038431882 -10.210018 0 975700 -10.210018 -10.210018 -6.3033245e-05 -0.00021045557 -6.5479664e-05 8.6835504e-05 -10.210018 0 975725 -10.210018 -10.210018 2.9607163e-08 2.0629026e-05 -6.0862768e-06 -1.4453927e-05 -10.210018 0 Loop time of 11.7337 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2096884009 -10.2100176622 -10.2100176622 Force two-norm initial, final = 0.068877 1.07305e-07 Force max component initial, final = 0.0673975 5.41202e-08 Final line search alpha, max atom move = 0.5 2.70601e-08 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 97.69 Neigh | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.34 Comm | 0.061373 | 0.061373 | 0.061373 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.1685 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138939 ave 138939 max 138939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138939 Ave neighs/atom = 1197.75 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975725 -10.214612 -10.214612 -9.5220396 1.4911096 -0.047965238 -30.009263 -10.214612 0 975800 -10.215066 -10.215066 -0.018646006 -0.28985486 0.010065458 0.22385139 -10.215066 0 975900 -10.215071 -10.215071 0.069739582 0.16836411 0.021060015 0.019794623 -10.215071 0 976000 -10.215071 -10.215071 0.12439157 -0.062399314 0.13782887 0.29774514 -10.215071 0 976100 -10.215072 -10.215072 5.9509971e-05 0.039391102 0.0074941203 -0.046706693 -10.215072 0 976200 -10.215072 -10.215072 0.0023411022 -0.0071579204 0.0089521682 0.0052290588 -10.215072 0 976300 -10.215072 -10.215072 7.7801918e-05 0.00045693757 0.0001421711 -0.00036570291 -10.215072 0 976400 -10.215072 -10.215072 1.378917e-05 6.1921467e-05 -5.2418878e-05 3.186492e-05 -10.215072 0 976431 -10.215072 -10.215072 1.7374864e-08 -4.4226199e-08 1.2184326e-07 -2.5492472e-08 -10.215072 0 Loop time of 14.3712 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2146121203 -10.2150723473 -10.2150723473 Force two-norm initial, final = 0.0804419 3.4701e-08 Force max component initial, final = 0.0787325 8.33193e-09 Final line search alpha, max atom move = 0.5 4.16597e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 97.62 Neigh | 0.059124 | 0.059124 | 0.059124 | 0.0 | 0.41 Comm | 0.075351 | 0.075351 | 0.075351 | 0.0 | 0.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.2057 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 1196.83 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 : 976431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976431 -10.220428 -10.220428 -10.983195 1.1716943 0.036109706 -34.157388 -10.220428 0 976500 -10.221033 -10.221033 -0.23443704 -0.19612861 -0.48719659 -0.019985921 -10.221033 0 976600 -10.221038 -10.221038 -0.12751619 -0.18917226 -0.14381692 -0.049559399 -10.221038 0 976700 -10.221038 -10.221038 -0.0098068566 0.01249525 -0.019155676 -0.022760144 -10.221038 0 976800 -10.221038 -10.221038 -0.0014803099 -0.0030372225 0.0036498559 -0.0050535629 -10.221038 0 976900 -10.221038 -10.221038 -0.00012158597 -0.00049477923 -0.00018460984 0.00031463116 -10.221038 0 976980 -10.221038 -10.221038 -2.5088556e-05 3.2014645e-05 -2.9025786e-05 -7.8254528e-05 -10.221038 0 Loop time of 11.2919 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2204279401 -10.2210380795 -10.2210380795 Force two-norm initial, final = 0.0915026 3.84426e-07 Force max component initial, final = 0.0895742 2.05217e-07 Final line search alpha, max atom move = 1 2.05217e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 97.58 Neigh | 0.049717 | 0.049717 | 0.049717 | 0.0 | 0.44 Comm | 0.0594 | 0.0594 | 0.0594 | 0.0 | 0.53 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.1627 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 1196.66 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 : 976980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976980 -10.227145 -10.227145 -12.377585 0.60045069 0.2118729 -37.945079 -10.227145 0 977000 -10.227812 -10.227812 1.4571663 1.8688681 2.5578414 -0.055210614 -10.227812 0 977100 -10.227914 -10.227914 0.87983753 1.4793968 -0.042595643 1.2027115 -10.227914 0 977200 -10.227915 -10.227915 -0.042117632 -0.0096934344 -0.068686519 -0.047972941 -10.227915 0 977300 -10.227916 -10.227916 -0.007581027 0.011548096 -0.032939565 -0.0013516117 -10.227916 0 977400 -10.227916 -10.227916 -0.00051217633 -0.0014079673 0.0003031792 -0.00043174088 -10.227916 0 977431 -10.227916 -10.227916 -2.9473234e-06 -5.7819752e-05 -9.2676272e-05 0.00014165405 -10.227916 0 Loop time of 9.15769 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2271449672 -10.227915511 -10.227915511 Force two-norm initial, final = 0.101604 1.1882e-06 Force max component initial, final = 0.0994549 3.71289e-07 Final line search alpha, max atom move = 0.5 1.85644e-07 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9031 | 8.9031 | 8.9031 | 0.0 | 97.22 Neigh | 0.070977 | 0.070977 | 0.070977 | 0.0 | 0.78 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 0.55 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.01 Other | | 0.1325 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 1197.64 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 : 977431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977431 -10.234714 -10.234714 -13.586266 -0.32613236 0.54417048 -40.976836 -10.234714 0 977500 -10.23561 -10.23561 0.18487387 -0.70503937 0.015840564 1.2438204 -10.23561 0 977600 -10.235636 -10.235636 0.026910781 -0.34675744 0.55612728 -0.1286375 -10.235636 0 977700 -10.235636 -10.235636 0.02345606 0.017116152 0.02266115 0.03059088 -10.235636 0 977800 -10.235636 -10.235636 0.0025455203 0.0029514708 0.0079625667 -0.0032774767 -10.235636 0 977900 -10.235636 -10.235636 4.5604764e-05 6.5237752e-05 0.00015297317 -8.139663e-05 -10.235636 0 978000 -10.235636 -10.235636 5.2857136e-05 -9.5194206e-05 0.00015372487 0.00010004075 -10.235636 0 978084 -10.235636 -10.235636 3.7261342e-05 0.00014150086 -8.2034511e-05 5.2317676e-05 -10.235636 0 Loop time of 13.1095 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2347136995 -10.2356359238 -10.2356359238 Force two-norm initial, final = 0.109728 4.51024e-07 Force max component initial, final = 0.107339 3.70395e-07 Final line search alpha, max atom move = 1 3.70395e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.76 | 12.76 | 12.76 | 0.0 | 97.34 Neigh | 0.089339 | 0.089339 | 0.089339 | 0.0 | 0.68 Comm | 0.070895 | 0.070895 | 0.070895 | 0.0 | 0.54 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.1877 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139003 ave 139003 max 139003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139003 Ave neighs/atom = 1198.3 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 : 978084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978084 -10.24297 -10.24297 -14.469085 -1.6682535 1.1033831 -42.842384 -10.24297 0 978100 -10.243843 -10.243843 -0.70089846 -0.60515177 -0.78488623 -0.71265739 -10.243843 0 978200 -10.243998 -10.243998 0.052302613 0.11045823 0.4225929 -0.37614329 -10.243998 0 978300 -10.244001 -10.244001 0.035873458 0.051569328 -0.12635927 0.18241031 -10.244001 0 978400 -10.244002 -10.244002 -0.021303614 -0.032083244 -0.035224529 0.0033969322 -10.244002 0 978500 -10.244002 -10.244002 0.0070309815 0.037089044 -0.035164657 0.019168557 -10.244002 0 978600 -10.244002 -10.244002 -0.0020985971 -0.0031224142 -0.00017434442 -0.0029990328 -10.244002 0 978700 -10.244002 -10.244002 -0.0016526191 -0.0045289134 -0.00086528126 0.00043633732 -10.244002 0 978800 -10.244002 -10.244002 -7.8040587e-05 0.00010374624 -7.5501509e-05 -0.0002623665 -10.244002 0 978900 -10.244002 -10.244002 -5.7740883e-06 3.845213e-05 -1.2487635e-05 -4.328676e-05 -10.244002 0 979000 -10.244002 -10.244002 3.1181735e-06 1.5326342e-05 9.310433e-07 -6.9028647e-06 -10.244002 0 979100 -10.244002 -10.244002 2.0423051e-06 3.5825307e-06 2.4771882e-06 6.7196521e-08 -10.244002 0 979156 -10.244002 -10.244002 -1.6847664e-09 -7.2651977e-08 -2.874552e-08 9.6343197e-08 -10.244002 0 Loop time of 21.3289 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2429701369 -10.244001719 -10.244001719 Force two-norm initial, final = 0.114838 7.23138e-10 Force max component initial, final = 0.112157 2.52234e-10 Final line search alpha, max atom move = 0.5 1.26117e-10 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.824 | 20.824 | 20.824 | 0.0 | 97.63 Neigh | 0.084918 | 0.084918 | 0.084918 | 0.0 | 0.40 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.53 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.01 Other | | 0.306 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139096 ave 139096 max 139096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139096 Ave neighs/atom = 1199.1 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 : 979156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979156 -10.251558 -10.251558 -14.719534 -3.4380285 2.0087232 -42.729296 -10.251558 0 979200 -10.252543 -10.252543 0.44914533 0.31699421 1.788007 -0.75756526 -10.252543 0 979300 -10.252599 -10.252599 -0.19865396 -0.41723331 0.075524918 -0.25425348 -10.252599 0 979400 -10.252601 -10.252601 -0.32237443 -0.30339321 -0.2971092 -0.36662088 -10.252601 0 979500 -10.252603 -10.252603 -0.06285071 0.062247303 -0.085450277 -0.16534915 -10.252603 0 979600 -10.252605 -10.252605 0.12447352 0.012230161 0.26173071 0.099459705 -10.252605 0 979700 -10.252605 -10.252605 -0.020831225 -0.062542781 0.027615561 -0.027566454 -10.252605 0 979800 -10.252605 -10.252605 -0.017938271 -0.0087166879 -0.028661723 -0.016436403 -10.252605 0 979900 -10.252605 -10.252605 0.0081305073 -0.0022189501 0.0033612081 0.023249264 -10.252605 0 980000 -10.252605 -10.252605 3.3017006e-05 -0.00015727394 0.00018243259 7.3892374e-05 -10.252605 0 980100 -10.252605 -10.252605 1.6846718e-07 5.2932416e-07 4.4098959e-07 -4.6491221e-07 -10.252605 0 980200 -10.252605 -10.252605 3.9597789e-08 1.2669134e-07 -1.3205388e-07 1.2415591e-07 -10.252605 0 980216 -10.252605 -10.252605 -2.3510675e-10 4.8834174e-09 5.7066972e-09 -1.1295435e-08 -10.252605 0 Loop time of 21.6064 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2515580938 -10.2526049184 -10.2526049184 Force two-norm initial, final = 0.114903 7.21098e-11 Force max component initial, final = 0.11179 2.95543e-11 Final line search alpha, max atom move = 0.5 1.47772e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.099 | 21.099 | 21.099 | 0.0 | 97.65 Neigh | 0.085034 | 0.085034 | 0.085034 | 0.0 | 0.39 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.52 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.01 Other | | 0.3076 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139226 ave 139226 max 139226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139226 Ave neighs/atom = 1200.22 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 : 980216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980216 -10.259848 -10.259848 -13.905766 -5.5394482 3.3795518 -39.557401 -10.259848 0 980300 -10.260738 -10.260738 1.6138406 1.6524551 1.6688674 1.5201994 -10.260738 0 980400 -10.260759 -10.260759 0.3071481 0.35740928 0.47668719 0.087347836 -10.260759 0 980500 -10.260761 -10.260761 0.20238952 -0.020100211 0.48151555 0.1457532 -10.260761 0 980600 -10.260761 -10.260761 0.11176596 0.17593411 0.067298256 0.092065513 -10.260761 0 980700 -10.260761 -10.260761 -0.01298809 -0.041830019 0.014667603 -0.011801853 -10.260761 0 980800 -10.260761 -10.260761 0.0014704824 -0.0017705362 0.0027503262 0.0034316572 -10.260761 0 980897 -10.260761 -10.260761 0.00064555547 0.00036599863 0.00096134644 0.00060932135 -10.260761 0 Loop time of 13.8016 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 = -10.259848273 -10.2607614931 -10.2607614931 Force two-norm initial, final = 0.107318 3.16821e-06 Force max component initial, final = 0.103428 2.51205e-06 Final line search alpha, max atom move = 1 2.51205e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.411 | 13.411 | 13.411 | 0.0 | 97.17 Neigh | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.85 Comm | 0.07532 | 0.07532 | 0.07532 | 0.0 | 0.55 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.1961 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 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 : 980897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980897 -10.266918 -10.266918 -11.701317 -7.7343693 5.2446821 -32.614264 -10.266918 0 980900 -10.266964 -10.266964 5.0898067 6.9320501 -12.518539 20.855909 -10.266964 0 981000 -10.267542 -10.267542 0.55383349 0.97846565 0.23252822 0.45050661 -10.267542 0 981100 -10.267543 -10.267543 -0.016536962 -0.0077087007 0.13109436 -0.17299654 -10.267543 0 981200 -10.267543 -10.267543 0.041888278 0.0171617 0.058149489 0.050353645 -10.267543 0 981300 -10.267544 -10.267544 0.038262039 0.065787567 0.0075966807 0.041401869 -10.267544 0 981400 -10.267544 -10.267544 -6.4473996e-05 -0.00022401362 0.00091343604 -0.00088284441 -10.267544 0 981500 -10.267544 -10.267544 -0.00021008632 -0.0014246489 0.00013628278 0.00065810716 -10.267544 0 981600 -10.267544 -10.267544 -4.608324e-06 9.6330288e-05 -3.6720179e-05 -7.3435081e-05 -10.267544 0 981603 -10.267544 -10.267544 -1.0006075e-08 -2.8377104e-07 8.4377115e-07 -5.9001833e-07 -10.267544 0 Loop time of 14.2418 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.266918018 -10.2675435512 -10.2675435512 Force two-norm initial, final = 0.0907461 3.8164e-08 Force max component initial, final = 0.0852269 8.39898e-09 Final line search alpha, max atom move = 0.5 4.19949e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.892 | 13.892 | 13.892 | 0.0 | 97.54 Neigh | 0.070529 | 0.070529 | 0.070529 | 0.0 | 0.50 Comm | 0.075092 | 0.075092 | 0.075092 | 0.0 | 0.53 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.01 Other | | 0.2033 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139499 ave 139499 max 139499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139499 Ave neighs/atom = 1202.58 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 : 981603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981603 -10.271755 -10.271755 -7.9506128 -9.6087058 7.4781197 -21.721252 -10.271755 0 981700 -10.272035 -10.272035 -0.100787 -0.17780683 -0.099889912 -0.024664257 -10.272035 0 981800 -10.272038 -10.272038 0.087075907 0.075970741 0.017718125 0.16753886 -10.272038 0 981900 -10.272038 -10.272038 -0.05442227 -0.035340715 -0.053247041 -0.074679056 -10.272038 0 982000 -10.272038 -10.272038 -0.00020217607 -0.0016547472 0.00082287908 0.00022533995 -10.272038 0 982100 -10.272038 -10.272038 0.00013798836 -0.0011725339 -0.00099417255 0.0025806715 -10.272038 0 982200 -10.272038 -10.272038 2.6636057e-06 7.2310761e-06 -2.8915058e-06 3.6512469e-06 -10.272038 0 982300 -10.272038 -10.272038 8.968866e-07 1.6137953e-06 2.8133005e-07 7.9553443e-07 -10.272038 0 982400 -10.272038 -10.272038 -2.9129443e-08 -5.6113751e-08 -1.2666591e-08 -1.8607988e-08 -10.272038 0 982500 -10.272038 -10.272038 -3.9404525e-10 -8.4170072e-10 -4.4797785e-10 1.0754283e-10 -10.272038 0 982528 -10.272038 -10.272038 -1.9593974e-10 3.1799268e-10 -4.2082634e-10 -4.8498556e-10 -10.272038 0 Loop time of 18.845 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2717554889 -10.2720381188 -10.2720381188 Force two-norm initial, final = 0.0663698 2.42027e-12 Force max component initial, final = 0.0567369 1.26692e-12 Final line search alpha, max atom move = 1 1.26692e-12 Iterations, force evaluations = 925 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 97.84 Neigh | 0.040021 | 0.040021 | 0.040021 | 0.0 | 0.21 Comm | 0.096419 | 0.096419 | 0.096419 | 0.0 | 0.51 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.01 Other | | 0.269 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139559 ave 139559 max 139559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139559 Ave neighs/atom = 1203.09 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 : 982528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982528 -10.273723 -10.273723 -3.1571335 -10.615339 9.6337399 -8.4898009 -10.273723 0 982600 -10.273775 -10.273775 -0.31796527 -0.38877718 -0.2842939 -0.28082472 -10.273775 0 982700 -10.273777 -10.273777 0.040245097 -0.16947607 0.39314063 -0.10292926 -10.273777 0 982800 -10.273777 -10.273777 -0.22936334 -0.25892962 -0.2202251 -0.20893531 -10.273777 0 982900 -10.273778 -10.273778 0.0099499145 0.0043473089 0.016890783 0.0086116513 -10.273778 0 983000 -10.273778 -10.273778 0.0073589867 0.01320267 0.0028659079 0.0060083823 -10.273778 0 983100 -10.273778 -10.273778 0.0077705624 -0.0053384329 0.019029624 0.009620496 -10.273778 0 983200 -10.273778 -10.273778 0.016670282 0.033004598 0.0083953505 0.0086108959 -10.273778 0 983300 -10.273778 -10.273778 6.2380511e-05 -0.0010089388 0.0010473785 0.00014870191 -10.273778 0 983367 -10.273778 -10.273778 -0.0013437079 -0.0014467763 -0.0019430807 -0.00064126668 -10.273778 0 Loop time of 16.8706 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2737226516 -10.2737780113 -10.2737780113 Force two-norm initial, final = 0.043871 7.26204e-06 Force max component initial, final = 0.0277201 5.07214e-06 Final line search alpha, max atom move = 1 5.07214e-06 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.532 | 16.532 | 16.532 | 0.0 | 98.00 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 0.07 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 0.50 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.01 Other | | 0.2406 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139583 ave 139583 max 139583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139583 Ave neighs/atom = 1203.3 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 : 983367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983367 -10.272984 -10.272984 1.4735644 -10.600895 11.019541 4.0020469 -10.272984 0 983400 -10.273004 -10.273004 -0.021973167 0.63084304 0.0581262 -0.75488874 -10.273004 0 983500 -10.273005 -10.273005 0.010251625 0.045465035 -0.048159928 0.03344977 -10.273005 0 983600 -10.273005 -10.273005 -0.0025492574 -0.0057718321 0.008960996 -0.010836936 -10.273005 0 983700 -10.273005 -10.273005 -1.1077763e-05 -6.6675943e-05 -1.9645344e-05 5.3087999e-05 -10.273005 0 983800 -10.273005 -10.273005 -2.5474005e-05 -4.9892238e-05 -2.596035e-05 -5.694262e-07 -10.273005 0 983900 -10.273005 -10.273005 -5.4081401e-06 -8.296499e-06 -7.6473131e-07 -7.1631899e-06 -10.273005 0 984000 -10.273005 -10.273005 -9.6640475e-07 -1.827974e-06 2.3477845e-06 -3.4190248e-06 -10.273005 0 984065 -10.273005 -10.273005 1.7742969e-06 -4.0335764e-07 7.5816236e-06 -1.8553754e-06 -10.273005 0 Loop time of 14.2247 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2729836461 -10.2730049755 -10.2730049755 Force two-norm initial, final = 0.0413876 2.11181e-08 Force max component initial, final = 0.0287726 1.97918e-08 Final line search alpha, max atom move = 1 1.97918e-08 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 98.00 Neigh | 0.009362 | 0.009362 | 0.009362 | 0.0 | 0.07 Comm | 0.071405 | 0.071405 | 0.071405 | 0.0 | 0.50 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Other | | 0.2032 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139803 ave 139803 max 139803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139803 Ave neighs/atom = 1205.2 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 : 984065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984065 -10.270393 -10.270393 4.9416736 -9.6430403 11.319662 13.148399 -10.270393 0 984100 -10.27048 -10.27048 0.37611537 0.44773621 1.1335967 -0.45298683 -10.27048 0 984200 -10.270488 -10.270488 0.29800146 0.32158109 0.13864386 0.43377943 -10.270488 0 984300 -10.270489 -10.270489 -0.023968424 0.026054939 -0.0014617078 -0.096498504 -10.270489 0 984400 -10.270489 -10.270489 0.016446006 0.030262633 -0.14289082 0.1619662 -10.270489 0 984500 -10.27049 -10.27049 -0.011294745 0.0052587862 -0.0046772092 -0.034465812 -10.27049 0 984600 -10.27049 -10.27049 -0.0032952147 0.0093758263 0.00088736455 -0.020148835 -10.27049 0 984700 -10.27049 -10.27049 0.00160051 0.016578374 0.0061387383 -0.017915583 -10.27049 0 984800 -10.27049 -10.27049 0.0065194336 0.0034299375 0.016211273 -8.2909545e-05 -10.27049 0 984900 -10.27049 -10.27049 0.00013938901 0.00016630165 0.0001931109 5.8754474e-05 -10.27049 0 985000 -10.27049 -10.27049 5.4488229e-05 0.00012645815 4.0306266e-05 -3.2997297e-06 -10.27049 0 985100 -10.27049 -10.27049 4.2648666e-06 3.5472208e-06 1.0223528e-05 -9.7614879e-07 -10.27049 0 985122 -10.27049 -10.27049 4.3000962e-10 4.073208e-08 7.3567207e-09 -4.6798772e-08 -10.27049 0 Loop time of 21.3151 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2703926953 -10.2704895959 -10.2704895959 Force two-norm initial, final = 0.0524533 1.27918e-09 Force max component initial, final = 0.0343326 2.96789e-10 Final line search alpha, max atom move = 0.5 1.48394e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 97.97 Neigh | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.08 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.51 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.3054 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139779 ave 139779 max 139779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139779 Ave neighs/atom = 1204.99 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 : 985122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985122 -10.266957 -10.266957 6.7056153 -8.2597155 10.570417 17.806145 -10.266957 0 985200 -10.267118 -10.267118 -0.18843985 -0.22690399 -0.12802757 -0.21038798 -10.267118 0 985300 -10.267121 -10.267121 0.022252085 -0.055173721 0.12448267 -0.0025526912 -10.267121 0 985400 -10.267121 -10.267121 0.0064780148 -0.0003821352 -0.00116194 0.02097812 -10.267121 0 985500 -10.267121 -10.267121 -4.9471881e-06 -0.00083112041 -0.00023580042 0.0010520793 -10.267121 0 985600 -10.267121 -10.267121 -0.0017564314 -0.0011393388 -0.0018263603 -0.002303595 -10.267121 0 985700 -10.267121 -10.267121 4.2584868e-05 6.0710447e-05 9.3848278e-05 -2.6804122e-05 -10.267121 0 985800 -10.267121 -10.267121 9.7259777e-05 6.3277595e-05 -4.4398863e-06 0.00023294162 -10.267121 0 985828 -10.267121 -10.267121 -5.8755215e-08 -6.7616055e-07 4.1328433e-07 8.6610576e-08 -10.267121 0 Loop time of 14.2372 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2669566896 -10.2671209 -10.2671209 Force two-norm initial, final = 0.0592116 7.4758e-08 Force max component initial, final = 0.0465019 1.96364e-08 Final line search alpha, max atom move = 0.5 9.81819e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.933 | 13.933 | 13.933 | 0.0 | 97.86 Neigh | 0.027022 | 0.027022 | 0.027022 | 0.0 | 0.19 Comm | 0.073246 | 0.073246 | 0.073246 | 0.0 | 0.51 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.2027 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139795 ave 139795 max 139795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139795 Ave neighs/atom = 1205.13 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 : 985828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985828 -10.263446 -10.263446 7.0576903 -6.6937575 9.140105 18.726723 -10.263446 0 985900 -10.263615 -10.263615 -0.31858735 -0.70920442 0.061766356 -0.30832399 -10.263615 0 986000 -10.263621 -10.263621 0.17339811 0.39780806 0.054749766 0.067636504 -10.263621 0 986100 -10.263622 -10.263622 -0.10355381 0.07938551 -0.26871774 -0.12132919 -10.263622 0 986200 -10.263622 -10.263622 -0.025349706 0.014189948 -0.076890281 -0.013348786 -10.263622 0 986300 -10.263622 -10.263622 0.0023128649 -0.0042687358 0.014103423 -0.0028960928 -10.263622 0 986400 -10.263622 -10.263622 0.00028372838 0.00086855071 0.00018650784 -0.00020387341 -10.263622 0 986500 -10.263622 -10.263622 -2.1824924e-05 -0.00013332499 7.5007523e-05 -7.1573054e-06 -10.263622 0 986600 -10.263622 -10.263622 3.6995448e-06 8.6614989e-06 -2.9171649e-06 5.3543005e-06 -10.263622 0 986700 -10.263622 -10.263622 -5.3988255e-08 9.1608168e-07 -8.3096814e-07 -2.470783e-07 -10.263622 0 986800 -10.263622 -10.263622 -3.0067543e-07 -4.9406953e-07 -1.9392417e-07 -2.1403259e-07 -10.263622 0 986900 -10.263622 -10.263622 -3.6915904e-08 -5.5876329e-08 -3.5160347e-08 -1.9711036e-08 -10.263622 0 986939 -10.263622 -10.263622 3.8652593e-09 6.8549868e-09 -4.2048047e-08 4.6788838e-08 -10.263622 0 Loop time of 22.5316 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2634459333 -10.2636218258 -10.2636218258 Force two-norm initial, final = 0.0582628 1.66316e-10 Force max component initial, final = 0.0489164 1.22211e-10 Final line search alpha, max atom move = 1 1.22211e-10 Iterations, force evaluations = 1111 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.063 | 22.063 | 22.063 | 0.0 | 97.92 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 0.14 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.51 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.3215 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139758 ave 139758 max 139758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139758 Ave neighs/atom = 1204.81 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 : 986939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986939 -10.260335 -10.260335 6.3615147 -5.1504135 7.35407 16.880888 -10.260335 0 987000 -10.260471 -10.260471 0.20121134 0.030275179 0.47447931 0.09887953 -10.260471 0 987100 -10.260477 -10.260477 -0.066251453 -0.1346842 -0.017298928 -0.046771226 -10.260477 0 987200 -10.260477 -10.260477 -0.039205907 -0.04344935 -0.023733415 -0.050434957 -10.260477 0 987300 -10.260477 -10.260477 -0.070750006 -0.1393697 -0.036773939 -0.036106375 -10.260477 0 987400 -10.260477 -10.260477 -0.013023391 -0.021300548 0.00053798596 -0.018307611 -10.260477 0 987500 -10.260477 -10.260477 -0.00098191592 -0.00073895034 -0.00048667519 -0.0017201222 -10.260477 0 987600 -10.260477 -10.260477 -1.3018766e-05 -2.1582849e-05 6.0363556e-07 -1.8077086e-05 -10.260477 0 987700 -10.260477 -10.260477 6.8203826e-07 -9.7413484e-09 3.3303564e-07 1.7228205e-06 -10.260477 0 987800 -10.260477 -10.260477 -4.0574356e-08 -5.668497e-08 -5.3578287e-08 -1.145981e-08 -10.260477 0 987887 -10.260477 -10.260477 -3.3292317e-08 -2.5716505e-08 -4.1752227e-08 -3.240822e-08 -10.260477 0 Loop time of 19.0615 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2603347957 -10.2604769678 -10.2604769678 Force two-norm initial, final = 0.0509615 1.54119e-10 Force max component initial, final = 0.0441048 1.09102e-10 Final line search alpha, max atom move = 1 1.09102e-10 Iterations, force evaluations = 948 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 97.92 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.12 Comm | 0.097068 | 0.097068 | 0.097068 | 0.0 | 0.51 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.2742 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139713 ave 139713 max 139713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139713 Ave neighs/atom = 1204.42 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987887 -10.257884 -10.257884 5.0750965 -3.6967115 5.4556153 13.466386 -10.257884 0 987900 -10.257956 -10.257956 0.23008057 0.24958995 0.55912822 -0.11847644 -10.257956 0 988000 -10.257974 -10.257974 0.2460689 0.076851497 0.42908654 0.23226866 -10.257974 0 988100 -10.257974 -10.257974 -0.074435407 -0.16423975 0.11844914 -0.17751561 -10.257974 0 988200 -10.257974 -10.257974 -0.018419602 0.059410657 -0.043252674 -0.071416788 -10.257974 0 988300 -10.257974 -10.257974 0.00038428145 0.030091097 -0.025733669 -0.0032045832 -10.257974 0 988400 -10.257974 -10.257974 -0.014577229 -0.0068391762 -0.022542521 -0.01434999 -10.257974 0 988500 -10.257974 -10.257974 0.0052505911 0.0070528508 0.019307224 -0.010608302 -10.257974 0 988600 -10.257974 -10.257974 -0.00064882314 -0.0022991551 0.0012906129 -0.0009379272 -10.257974 0 988700 -10.257974 -10.257974 8.0912716e-05 0.00089673985 6.564904e-05 -0.00071965074 -10.257974 0 988800 -10.257974 -10.257974 2.0822707e-05 0.0001521694 -3.1677075e-05 -5.8024208e-05 -10.257974 0 988900 -10.257974 -10.257974 4.3490883e-05 6.4728511e-05 0.00012923607 -6.349193e-05 -10.257974 0 988944 -10.257974 -10.257974 -4.1912062e-09 1.4341398e-07 -1.0249069e-07 -5.3496908e-08 -10.257974 0 Loop time of 21.4987 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578838889 -10.2579744333 -10.2579744333 Force two-norm initial, final = 0.0399867 1.84538e-08 Force max component initial, final = 0.035191 3.87069e-09 Final line search alpha, max atom move = 0.5 1.93535e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 98.00 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 0.06 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.50 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.01 Other | | 0.3068 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139697 ave 139697 max 139697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139697 Ave neighs/atom = 1204.28 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988944 -10.256229 -10.256229 3.4544774 -2.3385352 3.5475694 9.154398 -10.256229 0 989000 -10.256271 -10.256271 0.24456702 0.4712271 0.22490073 0.037573219 -10.256271 0 989100 -10.256271 -10.256271 -0.0096603928 0.023222284 -0.028603419 -0.023600044 -10.256271 0 989200 -10.256271 -10.256271 -0.02783931 -0.0024256699 -0.054220358 -0.026871903 -10.256271 0 989300 -10.256271 -10.256271 -0.0016996732 -0.029284897 -0.036392495 0.060578372 -10.256271 0 989400 -10.256271 -10.256271 -0.0017154575 -0.0032910365 -0.0030098126 0.0011544765 -10.256271 0 989500 -10.256271 -10.256271 0.00011623205 -0.00024402717 4.6029035e-05 0.00054669428 -10.256271 0 989600 -10.256271 -10.256271 1.6211184e-05 1.3046541e-05 1.912527e-05 1.6461742e-05 -10.256271 0 989637 -10.256271 -10.256271 -1.6475006e-05 -2.1224576e-06 -8.8441446e-06 -3.8458415e-05 -10.256271 0 Loop time of 13.8319 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2562289098 -10.2562714071 -10.2562714071 Force two-norm initial, final = 0.0269327 1.03524e-07 Force max component initial, final = 0.0239268 1.00517e-07 Final line search alpha, max atom move = 1 1.00517e-07 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.552 | 13.552 | 13.552 | 0.0 | 97.98 Neigh | 0.008985 | 0.008985 | 0.008985 | 0.0 | 0.06 Comm | 0.070803 | 0.070803 | 0.070803 | 0.0 | 0.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.1989 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139664 ave 139664 max 139664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139664 Ave neighs/atom = 1204 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989637 -10.255435 -10.255435 1.6542225 -1.1057802 1.6726387 4.395809 -10.255435 0 989700 -10.255445 -10.255445 0.011703424 -0.084949535 0.15076939 -0.030709582 -10.255445 0 989800 -10.255446 -10.255446 -0.0034937343 0.010083819 -0.040809531 0.020244509 -10.255446 0 989900 -10.255446 -10.255446 0.0025462548 0.012669634 -0.012714641 0.0076837709 -10.255446 0 990000 -10.255446 -10.255446 0.00024770867 0.00071322514 0.00053475193 -0.00050485105 -10.255446 0 990100 -10.255446 -10.255446 -0.00019519354 -0.00066075161 -7.2605357e-05 0.00014777635 -10.255446 0 990200 -10.255446 -10.255446 2.0879413e-05 1.4930876e-05 5.2124719e-05 -4.4173552e-06 -10.255446 0 990300 -10.255446 -10.255446 -2.3577736e-06 -3.1104903e-06 -2.2808623e-06 -1.6819684e-06 -10.255446 0 990306 -10.255446 -10.255446 -1.4707655e-07 -1.5670522e-07 5.1014447e-09 -2.8962587e-07 -10.255446 0 Loop time of 13.5053 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2554350909 -10.2554457804 -10.2554457804 Force two-norm initial, final = 0.0129167 1.31067e-09 Force max component initial, final = 0.0114906 7.57076e-10 Final line search alpha, max atom move = 1 7.57076e-10 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.236 | 13.236 | 13.236 | 0.0 | 98.01 Neigh | 0.0077627 | 0.0077627 | 0.0077627 | 0.0 | 0.06 Comm | 0.068161 | 0.068161 | 0.068161 | 0.0 | 0.50 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.1917 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990306 -10.255527 -10.255527 -0.14395519 0.12165132 -0.1282356 -0.42528128 -10.255527 0 990400 -10.255528 -10.255528 0.0015743877 0.00022994506 -0.0083698874 0.012863105 -10.255528 0 990500 -10.255528 -10.255528 0.00090260821 0.0037818853 0.0015448254 -0.0026188861 -10.255528 0 990600 -10.255528 -10.255528 -9.1665063e-05 -7.9953937e-05 0.00019512461 -0.00039016586 -10.255528 0 990681 -10.255528 -10.255528 -2.0733066e-06 -5.5370933e-06 -2.6678901e-06 1.9850637e-06 -10.255528 0 Loop time of 7.56353 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2555266827 -10.2555277101 -10.2555277101 Force two-norm initial, final = 0.00146122 1.81097e-07 Force max component initial, final = 0.00111175 4.44906e-08 Final line search alpha, max atom move = 0.5 2.22453e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4174 | 7.4174 | 7.4174 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037992 | 0.037992 | 0.037992 | 0.0 | 0.50 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.01 Other | | 0.1074 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139612 ave 139612 max 139612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139612 Ave neighs/atom = 1203.55 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990681 -10.2565 -10.2565 -1.8990531 1.2931868 -1.8938933 -5.0964529 -10.2565 0 990700 -10.256513 -10.256513 0.04462163 0.14048194 -0.092811328 0.086194276 -10.256513 0 990800 -10.256514 -10.256514 -0.066449649 0.15759978 -0.39307319 0.036124455 -10.256514 0 990900 -10.256514 -10.256514 0.011087536 0.057593921 0.027542221 -0.051873534 -10.256514 0 991000 -10.256514 -10.256514 0.010839709 0.0010916623 0.02398116 0.007446305 -10.256514 0 991100 -10.256514 -10.256514 -0.0008533718 0.019292058 -0.002849646 -0.019002528 -10.256514 0 991200 -10.256514 -10.256514 0.00010121813 0.0029377927 -0.0012597277 -0.0013744106 -10.256514 0 991300 -10.256514 -10.256514 -0.0023504963 0.0030973468 -0.0068016811 -0.0033471546 -10.256514 0 991400 -10.256514 -10.256514 0.00048612399 -0.00013485487 0.00020705017 0.0013861767 -10.256514 0 991500 -10.256514 -10.256514 0.00015615563 0.0001935215 0.00016330349 0.0001116419 -10.256514 0 991600 -10.256514 -10.256514 1.3306367e-06 2.8523023e-05 3.7038501e-05 -6.1569613e-05 -10.256514 0 991700 -10.256514 -10.256514 -1.2123243e-05 -5.906859e-06 -8.9218359e-06 -2.1541034e-05 -10.256514 0 991707 -10.256514 -10.256514 1.4018883e-09 2.8663355e-06 2.4682604e-06 -5.3303902e-06 -10.256514 0 Loop time of 20.591 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2564999947 -10.2565144538 -10.2565144538 Force two-norm initial, final = 0.0149319 1.90445e-08 Force max component initial, final = 0.0133228 1.39345e-08 Final line search alpha, max atom move = 1 1.39345e-08 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.181 | 20.181 | 20.181 | 0.0 | 98.01 Neigh | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 0.05 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.51 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.2943 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991707 -10.258321 -10.258321 -3.5035051 2.5504433 -3.6287618 -9.4321969 -10.258321 0 991800 -10.258369 -10.258369 -0.087444932 -0.047079052 -0.12495813 -0.090297609 -10.258369 0 991900 -10.258369 -10.258369 0.028949926 -0.05295668 0.0027979374 0.13700852 -10.258369 0 992000 -10.258369 -10.258369 0.0033318968 0.0075545476 0.0087151519 -0.0062740091 -10.258369 0 992100 -10.258369 -10.258369 0.00090432437 0.0013910126 0.00038879119 0.0009331693 -10.258369 0 992200 -10.258369 -10.258369 -8.6453054e-05 -0.00014121115 -1.4341332e-05 -0.00010380668 -10.258369 0 992300 -10.258369 -10.258369 0.00043559295 0.00063756128 0.00019482626 0.00047439132 -10.258369 0 992312 -10.258369 -10.258369 -3.622483e-05 -0.00050125135 0.00055646413 -0.00016388727 -10.258369 0 Loop time of 12.0983 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 = -10.2583209966 -10.2583691956 -10.2583691956 Force two-norm initial, final = 0.0278149 2.07594e-06 Force max component initial, final = 0.0246554 1.45443e-06 Final line search alpha, max atom move = 1 1.45443e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.843 | 11.843 | 11.843 | 0.0 | 97.89 Neigh | 0.019715 | 0.019715 | 0.019715 | 0.0 | 0.16 Comm | 0.061853 | 0.061853 | 0.061853 | 0.0 | 0.51 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.01 Other | | 0.1728 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139577 ave 139577 max 139577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139577 Ave neighs/atom = 1203.25 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992312 -10.260908 -10.260908 -4.955588 3.7075423 -5.3318336 -13.242473 -10.260908 0 992400 -10.261 -10.261 -0.41953878 -0.82769721 0.027338708 -0.45825783 -10.261 0 992500 -10.261003 -10.261003 0.10750585 -0.14550265 0.33838209 0.12963812 -10.261003 0 992600 -10.261003 -10.261003 -0.0036085655 -0.002825414 0.055842025 -0.063842308 -10.261003 0 992700 -10.261003 -10.261003 -0.011187415 -0.0066899459 -0.016038702 -0.010833598 -10.261003 0 992800 -10.261003 -10.261003 0.00037550956 0.0049503085 -0.004965354 0.0011415742 -10.261003 0 992900 -10.261003 -10.261003 0.0025022547 0.0044936391 0.0010467581 0.0019663669 -10.261003 0 993000 -10.261003 -10.261003 8.1906535e-06 0.00021316788 -4.2669524e-05 -0.0001459264 -10.261003 0 993023 -10.261003 -10.261003 3.2018564e-07 1.2850646e-05 1.8121971e-06 -1.3702286e-05 -10.261003 0 Loop time of 14.2445 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2609081472 -10.2610034281 -10.2610034281 Force two-norm initial, final = 0.0393342 1.31351e-07 Force max component initial, final = 0.034611 3.58139e-08 Final line search alpha, max atom move = 0.5 1.79069e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 97.95 Neigh | 0.013699 | 0.013699 | 0.013699 | 0.0 | 0.10 Comm | 0.072661 | 0.072661 | 0.072661 | 0.0 | 0.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.2038 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139543 ave 139543 max 139543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139543 Ave neighs/atom = 1202.96 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993023 -10.2641 -10.2641 -5.9960704 4.9800361 -6.9581348 -16.010112 -10.2641 0 993100 -10.264241 -10.264241 -0.32521874 -0.69082288 -0.17029386 -0.11453948 -10.264241 0 993200 -10.264242 -10.264242 -0.093255169 -0.05687049 -0.1503932 -0.072501814 -10.264242 0 993300 -10.264242 -10.264242 -0.0020975793 0.00083878878 -0.0141643 0.0070327728 -10.264242 0 993400 -10.264242 -10.264242 0.001149312 0.0014456391 0.0009154668 0.0010868302 -10.264242 0 993500 -10.264242 -10.264242 -0.00010810522 -0.00043584302 -1.4893596e-05 0.00012642096 -10.264242 0 993600 -10.264242 -10.264242 2.2670518e-05 2.5044895e-05 1.249541e-05 3.0471249e-05 -10.264242 0 993700 -10.264242 -10.264242 1.3124956e-06 1.1069331e-06 7.7360184e-06 -4.9054647e-06 -10.264242 0 993733 -10.264242 -10.264242 -2.0143227e-09 2.0291735e-08 -1.3515148e-08 -1.2819555e-08 -10.264242 0 Loop time of 14.324 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.264099637 -10.2642415952 -10.2642415952 Force two-norm initial, final = 0.0483791 2.65955e-09 Force max component initial, final = 0.0418372 7.16869e-10 Final line search alpha, max atom move = 0.5 3.58435e-10 Iterations, force evaluations = 710 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.019 | 14.019 | 14.019 | 0.0 | 97.87 Neigh | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.19 Comm | 0.072981 | 0.072981 | 0.072981 | 0.0 | 0.51 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.2039 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139608 ave 139608 max 139608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139608 Ave neighs/atom = 1203.52 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 : 993733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993733 -10.2676 -10.2676 -6.450507 6.3451465 -8.4977798 -17.198888 -10.2676 0 993800 -10.267765 -10.267765 -0.21550198 0.33180878 -0.38863661 -0.58967811 -10.267765 0 993900 -10.267767 -10.267767 -0.010179613 -0.0062494295 -0.024839704 0.00055029527 -10.267767 0 994000 -10.267767 -10.267767 0.0095620258 0.017781549 -0.01515602 0.026060549 -10.267767 0 994100 -10.267767 -10.267767 0.0013984521 -0.00098306058 0.0038962468 0.0012821702 -10.267767 0 994200 -10.267767 -10.267767 0.0001026362 4.3966282e-05 1.5675631e-05 0.00024826668 -10.267767 0 994300 -10.267767 -10.267767 6.4741064e-05 0.0001213395 -0.00016666469 0.00023954838 -10.267767 0 994400 -10.267767 -10.267767 -9.8114217e-05 -9.2360697e-05 -0.0001327168 -6.9265152e-05 -10.267767 0 994439 -10.267767 -10.267767 1.9283802e-08 -2.9340287e-08 3.165077e-07 -2.29316e-07 -10.267767 0 Loop time of 14.368 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2675999598 -10.267767121 -10.267767121 Force two-norm initial, final = 0.0537795 8.80832e-08 Force max component initial, final = 0.0449341 2.15164e-08 Final line search alpha, max atom move = 0.5 1.07582e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 97.77 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.27 Comm | 0.074438 | 0.074438 | 0.074438 | 0.0 | 0.52 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.01 Other | | 0.2057 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139609 ave 139609 max 139609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139609 Ave neighs/atom = 1203.53 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 : 994439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994439 -10.270907 -10.270907 -5.9985297 7.7737731 -9.7960503 -15.973312 -10.270907 0 994500 -10.271051 -10.271051 0.041322667 0.43350683 -0.26910437 -0.040434463 -10.271051 0 994600 -10.271054 -10.271054 -0.042121988 -0.070658441 -0.065683166 0.0099756443 -10.271054 0 994700 -10.271054 -10.271054 -0.042906364 0.046112585 -0.12682613 -0.048005541 -10.271054 0 994800 -10.271054 -10.271054 0.013167804 0.024364684 0.02200549 -0.0068667609 -10.271054 0 994900 -10.271054 -10.271054 -0.0056299793 0.0056381808 -0.033083667 0.010555549 -10.271054 0 995000 -10.271054 -10.271054 0.0020945606 -0.0051092897 0.0093740894 0.002018882 -10.271054 0 995100 -10.271054 -10.271054 0.0026736138 0.0050107206 0.0011776123 0.0018325085 -10.271054 0 995200 -10.271054 -10.271054 0.00048983566 0.0016827892 -0.00060456874 0.00039128653 -10.271054 0 995300 -10.271054 -10.271054 -0.00029399 0.00038826342 -0.0011003106 -0.00016992284 -10.271054 0 995303 -10.271054 -10.271054 0.00036869526 0.00078795121 -0.00011677911 0.00043491369 -10.271054 0 Loop time of 17.2944 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 = -10.2709067783 -10.2710542193 -10.2710542193 Force two-norm initial, final = 0.0538511 2.48808e-06 Force max component initial, final = 0.0417227 2.05729e-06 Final line search alpha, max atom move = 1 2.05729e-06 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.933 | 16.933 | 16.933 | 0.0 | 97.91 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 0.14 Comm | 0.088329 | 0.088329 | 0.088329 | 0.0 | 0.51 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.01 Other | | 0.2476 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139626 ave 139626 max 139626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139626 Ave neighs/atom = 1203.67 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 : 995303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995303 -10.273262 -10.273262 -4.1954818 9.2598077 -10.632406 -11.213847 -10.273262 0 995400 -10.273338 -10.273338 0.16001986 0.34043436 0.037243142 0.10238208 -10.273338 0 995500 -10.27334 -10.27334 0.16786393 0.14575712 0.23429027 0.12354439 -10.27334 0 995600 -10.27334 -10.27334 0.042863994 -0.056354025 0.10983975 0.07510626 -10.27334 0 995700 -10.27334 -10.27334 0.030207643 0.099304846 0.10102441 -0.10970633 -10.27334 0 995800 -10.27334 -10.27334 -0.014910344 -0.018708718 -0.028444321 0.002422007 -10.27334 0 995900 -10.27334 -10.27334 0.007196903 0.0063369509 0.0079833431 0.007270415 -10.27334 0 996000 -10.27334 -10.27334 -0.00040909923 -0.00030556091 -7.9635358e-05 -0.00084210143 -10.27334 0 996014 -10.27334 -10.27334 -1.4901005e-07 3.6314245e-05 1.4320085e-05 -5.108136e-05 -10.27334 0 Loop time of 14.3362 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2732616128 -10.2733398657 -10.2733398657 Force two-norm initial, final = 0.0475421 2.37304e-07 Force max component initial, final = 0.0292849 1.33405e-07 Final line search alpha, max atom move = 0.5 6.67023e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 97.91 Neigh | 0.018274 | 0.018274 | 0.018274 | 0.0 | 0.13 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.51 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.01 Other | | 0.206 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139390 Ave neighs/atom = 1201.64 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 : 996014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996014 -10.273711 -10.273711 -0.68669268 10.548965 -10.707252 -1.901791 -10.273711 0 996100 -10.273726 -10.273726 -0.056615664 -0.098442956 -0.013745854 -0.057658181 -10.273726 0 996200 -10.273726 -10.273726 0.006768456 0.1043636 -0.043467485 -0.040590746 -10.273726 0 996300 -10.273726 -10.273726 0.02173501 0.023889565 -0.00046630827 0.041781772 -10.273726 0 996400 -10.273727 -10.273727 0.0010598733 -0.0036519554 -0.010254005 0.01708558 -10.273727 0 996500 -10.273727 -10.273727 -0.0028027856 -0.0030436594 -0.0021496337 -0.0032150639 -10.273727 0 996600 -10.273727 -10.273727 0.00087070279 0.0020271258 0.0013577578 -0.00077277518 -10.273727 0 996700 -10.273727 -10.273727 3.0812811e-05 -0.00012007997 -1.9510142e-05 0.00023202855 -10.273727 0 996719 -10.273727 -10.273727 -1.8760286e-06 1.6786289e-05 -2.8947142e-05 6.532767e-06 -10.273727 0 Loop time of 14.1458 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.273711092 -10.2737265093 -10.2737265093 Force two-norm initial, final = 0.0396277 1.17175e-07 Force max component initial, final = 0.027958 7.56029e-08 Final line search alpha, max atom move = 0.5 3.78014e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 98.03 Neigh | 0.0036411 | 0.0036411 | 0.0036411 | 0.0 | 0.03 Comm | 0.071255 | 0.071255 | 0.071255 | 0.0 | 0.50 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.01 Other | | 0.202 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139407 ave 139407 max 139407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139407 Ave neighs/atom = 1201.78 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 : 996719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996719 -10.27142 -10.27142 4.3324569 11.200827 -9.8286297 11.625173 -10.27142 0 996800 -10.271504 -10.271504 0.030766094 0.17177945 0.14342329 -0.22290446 -10.271504 0 996900 -10.271505 -10.271505 -0.069773912 -0.097703493 -0.11616 0.0045417543 -10.271505 0 997000 -10.271505 -10.271505 0.14135741 0.1377803 0.12842773 0.15786421 -10.271505 0 997100 -10.271505 -10.271505 -0.0018121475 0.018780856 -0.0085668309 -0.015650468 -10.271505 0 997200 -10.271505 -10.271505 0.00012016534 2.4873151e-05 0.00024826987 8.735299e-05 -10.271505 0 997300 -10.271505 -10.271505 6.0755738e-05 7.6096573e-05 4.657335e-06 0.00010151331 -10.271505 0 997331 -10.271505 -10.271505 -0.00023463183 -0.0002850829 -0.00024747581 -0.00017133678 -10.271505 0 Loop time of 12.1596 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2714196366 -10.2715051229 -10.2715051229 Force two-norm initial, final = 0.0499197 1.08894e-06 Force max component initial, final = 0.0303542 7.44313e-07 Final line search alpha, max atom move = 1 7.44313e-07 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 97.90 Neigh | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.15 Comm | 0.062667 | 0.062667 | 0.062667 | 0.0 | 0.52 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.01 Other | | 0.1734 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139373 ave 139373 max 139373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139373 Ave neighs/atom = 1201.49 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 : 997331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997331 -10.266184 -10.266184 9.9436584 10.77857 -8.1240674 27.176473 -10.266184 0 997400 -10.266549 -10.266549 -0.80967049 -1.1954296 -0.77972846 -0.45385339 -10.266549 0 997500 -10.266553 -10.266553 0.11485217 0.30530461 0.046216318 -0.0069644161 -10.266553 0 997600 -10.266555 -10.266555 -0.26618551 -0.32212431 -0.33552874 -0.14090349 -10.266555 0 997700 -10.266557 -10.266557 0.3270915 0.21943627 0.40702862 0.3548096 -10.266557 0 997800 -10.266558 -10.266558 0.098888883 0.19528744 0.11839473 -0.017015522 -10.266558 0 997900 -10.266558 -10.266558 0.021835619 0.059312898 0.044908129 -0.03871417 -10.266558 0 998000 -10.266558 -10.266558 -0.00059446243 0.021428195 0.03390928 -0.057120862 -10.266558 0 998100 -10.266558 -10.266558 0.038398932 0.024759861 0.021198476 0.069238458 -10.266558 0 998200 -10.266558 -10.266558 0.0020165266 -0.0059879771 -0.0083323922 0.020369949 -10.266558 0 998300 -10.266558 -10.266558 -0.0028740289 -0.0049559304 -0.0053446111 0.0016784548 -10.266558 0 998400 -10.266558 -10.266558 -0.0017577881 -0.0013205027 -0.0030804322 -0.00087242953 -10.266558 0 998500 -10.266558 -10.266558 -1.3412785e-05 -7.6959097e-05 4.0343205e-05 -3.6224649e-06 -10.266558 0 998600 -10.266558 -10.266558 1.0704281e-08 1.3427765e-07 9.1257331e-08 -1.9342214e-07 -10.266558 0 998631 -10.266558 -10.266558 -3.8308235e-11 -9.2832973e-10 9.5109581e-10 -1.3769078e-10 -10.266558 0 Loop time of 25.9223 on 1 procs for 1300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2661844785 -10.2665579631 -10.2665579631 Force two-norm initial, final = 0.0809719 4.72768e-12 Force max component initial, final = 0.0709693 2.48499e-12 Final line search alpha, max atom move = 0.5 1.24249e-12 Iterations, force evaluations = 1300 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.38 | 25.38 | 25.38 | 0.0 | 97.91 Neigh | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.13 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.52 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.01 Other | | 0.3735 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 998631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998631 -10.258677 -10.258677 14.745916 9.1136039 -6.0040037 41.128147 -10.258677 0 998700 -10.259452 -10.259452 1.1452699 2.824684 -0.44908779 1.0602134 -10.259452 0 998800 -10.259461 -10.259461 0.059714824 0.084081917 0.028090514 0.066972041 -10.259461 0 998900 -10.259461 -10.259461 0.058568718 0.027197805 0.093704681 0.054803668 -10.259461 0 999000 -10.259461 -10.259461 8.7232047e-05 0.00035907401 -0.00010540702 8.0291486e-06 -10.259461 0 999100 -10.259461 -10.259461 -0.0083054943 -0.014451904 -0.0070309786 -0.0034336003 -10.259461 0 999200 -10.259461 -10.259461 0.00036008884 0.0012293816 0.00054531356 -0.00069442859 -10.259461 0 999258 -10.259461 -10.259461 1.2697705e-06 8.435574e-05 -0.00031323821 0.00023269178 -10.259461 0 Loop time of 12.5317 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2586772806 -10.2594607338 -10.2594607338 Force two-norm initial, final = 0.113873 1.04464e-06 Force max component initial, final = 0.107436 8.18719e-07 Final line search alpha, max atom move = 1 8.18719e-07 Iterations, force evaluations = 627 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 97.61 Neigh | 0.053254 | 0.053254 | 0.053254 | 0.0 | 0.42 Comm | 0.066375 | 0.066375 | 0.066375 | 0.0 | 0.53 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.01 Other | | 0.1788 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139310 ave 139310 max 139310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139310 Ave neighs/atom = 1200.95 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 : 999258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999258 -10.250046 -10.250046 17.770101 6.6947131 -3.9966188 50.612209 -10.250046 0 999300 -10.251094 -10.251094 -0.73626882 -2.644249 -1.890656 2.3260985 -10.251094 0 999400 -10.25116 -10.25116 -0.026185884 -0.024449007 -0.030304528 -0.023804117 -10.25116 0 999500 -10.25116 -10.25116 -0.0063184796 -0.010143158 -0.0061913375 -0.0026209428 -10.25116 0 999600 -10.25116 -10.25116 -0.013281852 -0.010806822 -0.019882618 -0.009156116 -10.25116 0 999700 -10.25116 -10.25116 -0.0033732658 -0.0068875985 0.00094415012 -0.0041763491 -10.25116 0 999800 -10.25116 -10.25116 -0.0032256577 -0.0049496873 0.00023091999 -0.0049582059 -10.25116 0 999900 -10.25116 -10.25116 -0.0013975096 -0.0032076437 5.9594311e-05 -0.0010444795 -10.25116 0 999967 -10.25116 -10.25116 -1.1453109e-06 1.455303e-05 -3.2370668e-05 1.4381705e-05 -10.25116 0 Loop time of 14.2467 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2500455794 -10.2511600726 -10.2511600726 Force two-norm initial, final = 0.13713 6.69704e-07 Force max component initial, final = 0.132271 1.33295e-07 Final line search alpha, max atom move = 0.5 6.66475e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 97.49 Neigh | 0.07769 | 0.07769 | 0.07769 | 0.0 | 0.55 Comm | 0.076162 | 0.076162 | 0.076162 | 0.0 | 0.53 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.2029 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139198 ave 139198 max 139198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139198 Ave neighs/atom = 1199.98 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 : 999967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999967 -10.241302 -10.241302 18.785944 4.0907998 -2.4193877 54.68642 -10.241302 0 1000000 -10.242445 -10.242445 -2.5684646 -2.7830897 -1.2026473 -3.7196566 -10.242445 0 1000100 -10.242547 -10.242547 -0.65710797 -1.0728944 0.98220046 -1.8806299 -10.242547 0 1000200 -10.242551 -10.242551 0.043889725 0.044118582 -0.14563894 0.23318954 -10.242551 0 1000300 -10.242552 -10.242552 0.016490762 -0.071767563 0.049508229 0.071731618 -10.242552 0 1000400 -10.242552 -10.242552 8.0801083e-05 0.0081079102 -0.039719866 0.031854359 -10.242552 0 1000500 -10.242552 -10.242552 0.0043245263 0.0067780043 0.0056049938 0.00059058059 -10.242552 0 1000600 -10.242552 -10.242552 -0.00058959317 -3.0849509e-05 -0.00016724429 -0.0015706857 -10.242552 0 1000673 -10.242552 -10.242552 2.5339427e-07 8.2286114e-07 2.8921373e-06 -2.9548157e-06 -10.242552 0 Loop time of 14.0712 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2413018939 -10.2425517937 -10.2425517937 Force two-norm initial, final = 0.147012 9.08086e-07 Force max component initial, final = 0.143 1.71197e-07 Final line search alpha, max atom move = 0.5 8.55986e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 97.34 Neigh | 0.096619 | 0.096619 | 0.096619 | 0.0 | 0.69 Comm | 0.076283 | 0.076283 | 0.076283 | 0.0 | 0.54 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.2008 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139121 ave 139121 max 139121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139121 Ave neighs/atom = 1199.32 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 : 1000673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000673 -10.233063 -10.233063 18.297701 1.8489885 -1.3543487 54.398462 -10.233063 0 1000700 -10.234158 -10.234158 -0.510917 -0.99584713 -0.89528469 0.35838083 -10.234158 0 1000800 -10.23427 -10.23427 0.091566052 0.20541218 -0.012356295 0.081642269 -10.23427 0 1000900 -10.23427 -10.23427 0.067450556 0.10086908 0.0022894904 0.099193098 -10.23427 0 1001000 -10.23427 -10.23427 0.014884627 0.07478074 -0.065179031 0.03505217 -10.23427 0 1001100 -10.23427 -10.23427 -0.0077450248 -0.0075841167 -0.0053558576 -0.0102951 -10.23427 0 1001200 -10.23427 -10.23427 0.0016055709 0.0018149028 -0.00062871818 0.0036305283 -10.23427 0 1001300 -10.23427 -10.23427 -4.229139e-05 -3.2430071e-05 3.9303702e-05 -0.0001337478 -10.23427 0 1001379 -10.23427 -10.23427 -1.1518571e-06 -2.0425554e-06 1.1920421e-07 -1.53222e-06 -10.23427 0 Loop time of 14.1135 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2330634696 -10.2342700201 -10.2342700201 Force two-norm initial, final = 0.145809 2.00844e-07 Force max component initial, final = 0.142335 4.57976e-08 Final line search alpha, max atom move = 0.5 2.28988e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 97.43 Neigh | 0.084806 | 0.084806 | 0.084806 | 0.0 | 0.60 Comm | 0.075659 | 0.075659 | 0.075659 | 0.0 | 0.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.01 Other | | 0.2006 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 1001379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001379 -10.225625 -10.225625 16.872745 0.14279239 -0.70236496 51.177809 -10.225625 0 1001400 -10.226552 -10.226552 -5.0226043 -5.7318102 5.7811782 -15.117181 -10.226552 0 1001500 -10.22668 -10.22668 -1.3003347 -1.6906422 -1.112443 -1.0979188 -10.22668 0 1001600 -10.226681 -10.226681 -0.032214957 -0.010208843 -0.04885328 -0.03758275 -10.226681 0 1001700 -10.226681 -10.226681 -0.050941632 -0.12069374 0.0089914235 -0.041122583 -10.226681 0 1001800 -10.226681 -10.226681 -0.0061826875 0.0071712197 0.0078855036 -0.033604786 -10.226681 0 1001900 -10.226681 -10.226681 -0.0039660825 -0.0078059053 -0.008491248 0.0043989058 -10.226681 0 1002000 -10.226681 -10.226681 -0.0034782962 -0.0054128084 -0.0059702789 0.00094819883 -10.226681 0 1002100 -10.226681 -10.226681 -0.00042791961 -0.00087218057 -0.00068488868 0.00027331043 -10.226681 0 1002200 -10.226681 -10.226681 -3.5575264e-05 -8.8397385e-06 -0.00016858259 7.069654e-05 -10.226681 0 1002300 -10.226681 -10.226681 -0.0001426365 -0.00011571487 -0.00020567537 -0.00010651926 -10.226681 0 1002400 -10.226681 -10.226681 1.3692939e-06 2.8338746e-05 -7.5193309e-07 -2.3478932e-05 -10.226681 0 1002436 -10.226681 -10.226681 -1.4722754e-08 -2.2774673e-07 6.4789498e-08 1.1878897e-07 -10.226681 0 Loop time of 21.2664 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2256249801 -10.2266806721 -10.2266806721 Force two-norm initial, final = 0.137057 2.97208e-08 Force max component initial, final = 0.133993 7.19699e-09 Final line search alpha, max atom move = 0.5 3.5985e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.767 | 20.767 | 20.767 | 0.0 | 97.65 Neigh | 0.082192 | 0.082192 | 0.082192 | 0.0 | 0.39 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.53 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.3038 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 1198.25 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 : 1002436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002436 -10.219092 -10.219092 15.016726 -0.98140126 -0.29561669 46.327197 -10.219092 0 1002500 -10.219927 -10.219927 0.027856684 -1.3009593 1.6652103 -0.28068102 -10.219927 0 1002600 -10.21995 -10.21995 0.2113929 -0.18499667 -0.35520069 1.1743761 -10.21995 0 1002700 -10.219952 -10.219952 0.18710396 0.43614121 -0.30500835 0.43017902 -10.219952 0 1002800 -10.219954 -10.219954 0.39827182 0.80013823 -0.17742852 0.57210575 -10.219954 0 1002900 -10.219954 -10.219954 -0.010159629 -0.028337611 -0.015367507 0.013226232 -10.219954 0 1003000 -10.219954 -10.219954 -0.011503786 -0.042745733 0.012850745 -0.0046163715 -10.219954 0 1003100 -10.219954 -10.219954 -0.013387583 0.025723166 -0.032286729 -0.033599187 -10.219954 0 1003200 -10.219954 -10.219954 0.0038519166 0.0031675673 0.0023160724 0.0060721101 -10.219954 0 1003300 -10.219954 -10.219954 -0.00039335528 -0.00052988293 -0.001032122 0.00038193911 -10.219954 0 1003400 -10.219954 -10.219954 -0.00015322324 3.519508e-05 -8.1540167e-05 -0.00041332462 -10.219954 0 1003494 -10.219954 -10.219954 -4.0174766e-08 -1.4149759e-07 8.7379799e-08 -6.6406508e-08 -10.219954 0 Loop time of 21.3176 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2190920007 -10.2199542575 -10.2199542575 Force two-norm initial, final = 0.124073 8.11385e-09 Force max component initial, final = 0.121367 2.03884e-09 Final line search alpha, max atom move = 0.5 1.01942e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.847 | 20.847 | 20.847 | 0.0 | 97.79 Neigh | 0.054489 | 0.054489 | 0.054489 | 0.0 | 0.26 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.52 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.01 Other | | 0.3044 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138895 ave 138895 max 138895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138895 Ave neighs/atom = 1197.37 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 : 1003494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003494 -10.220464 -10.220464 -1.0357709 -0.2610812 0.36182964 -3.208061 -10.220464 0 1003500 -10.220467 -10.220467 -0.24859977 -0.23721174 -0.30621901 -0.20236857 -10.220467 0 1003600 -10.220469 -10.220469 0.0013678 0.001553021 0.0072579792 -0.0047076002 -10.220469 0 1003700 -10.220469 -10.220469 4.1202843e-05 1.2588073e-05 -6.4529636e-05 0.00017555009 -10.220469 0 1003800 -10.220469 -10.220469 -5.1703003e-06 4.3479936e-05 1.7594555e-06 -6.0750293e-05 -10.220469 0 1003900 -10.220469 -10.220469 -1.9613222e-06 -2.8026279e-06 1.9947893e-06 -5.0761281e-06 -10.220469 0 1004000 -10.220469 -10.220469 1.3065085e-08 1.1898519e-08 -2.9943383e-09 3.0291075e-08 -10.220469 0 Loop time of 9.93633 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2204640363 -10.2204688132 -10.2204688132 Force two-norm initial, final = 0.00866739 1.24112e-10 Force max component initial, final = 0.0084092 7.94013e-11 Final line search alpha, max atom move = 0.5 3.97006e-11 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7363 | 9.7363 | 9.7363 | 0.0 | 97.99 Neigh | 0.0046151 | 0.0046151 | 0.0046151 | 0.0 | 0.05 Comm | 0.050917 | 0.050917 | 0.050917 | 0.0 | 0.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.01 Other | | 0.1436 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004000 -10.21399 -10.21399 12.981508 -1.6588852 -0.0099299416 40.613338 -10.21399 0 1004100 -10.214651 -10.214651 -0.10535304 0.03537427 -0.028622988 -0.32281041 -10.214651 0 1004200 -10.214655 -10.214655 -0.018809307 -0.016313257 -0.03759442 -0.0025202454 -10.214655 0 1004300 -10.214655 -10.214655 -0.007020515 -0.00092711777 0.004218053 -0.02435248 -10.214655 0 1004400 -10.214655 -10.214655 0.0061487204 -0.0074112451 0.0043360567 0.02152135 -10.214655 0 1004500 -10.214656 -10.214656 0.0092365511 0.012024673 0.0092263013 0.0064586795 -10.214656 0 1004600 -10.214656 -10.214656 0.0014283983 0.0020141309 0.0035517163 -0.0012806524 -10.214656 0 1004700 -10.214656 -10.214656 -2.656546e-05 -1.7470701e-05 8.7107024e-05 -0.0001493327 -10.214656 0 1004800 -10.214656 -10.214656 -6.8852594e-05 1.049791e-05 -0.00013448847 -8.2567217e-05 -10.214656 0 1004900 -10.214656 -10.214656 9.1672186e-05 0.00012719858 6.5848067e-05 8.1969914e-05 -10.214656 0 1005000 -10.214656 -10.214656 -1.0193645e-07 -9.8223418e-07 1.289126e-06 -6.1270118e-07 -10.214656 0 1005024 -10.214656 -10.214656 3.0226187e-07 8.8295309e-07 -8.4772822e-08 1.0860536e-07 -10.214656 0 Loop time of 20.3923 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2139903223 -10.2146555132 -10.2146555132 Force two-norm initial, final = 0.108826 2.42911e-09 Force max component initial, final = 0.106454 2.3157e-09 Final line search alpha, max atom move = 1 2.3157e-09 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.943 | 19.943 | 19.943 | 0.0 | 97.80 Neigh | 0.050466 | 0.050466 | 0.050466 | 0.0 | 0.25 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.52 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.01 Other | | 0.2911 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 1196.77 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 : 1005024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005024 -10.209254 -10.209254 10.975246 -1.9264815 0.092391004 34.75983 -10.209254 0 1005100 -10.209733 -10.209733 -0.096758466 0.57700279 -0.69099905 -0.17627913 -10.209733 0 1005200 -10.209741 -10.209741 -0.43168059 -0.16772591 -0.19655446 -0.9307614 -10.209741 0 1005300 -10.209744 -10.209744 0.040848526 -0.11842868 0.12161067 0.11936359 -10.209744 0 1005400 -10.209744 -10.209744 0.00066141154 0.0085107306 0.0099229876 -0.016449484 -10.209744 0 1005500 -10.209744 -10.209744 -0.020891106 -0.01319461 -0.0094298673 -0.040048842 -10.209744 0 1005600 -10.209744 -10.209744 0.00024516978 0.010693968 0.01463426 -0.024592718 -10.209744 0 1005700 -10.209744 -10.209744 -0.0010910879 -0.0065151156 -0.0057656817 0.0090075336 -10.209744 0 1005800 -10.209744 -10.209744 -0.0011286898 0.0050224152 -0.011872201 0.0034637162 -10.209744 0 1005900 -10.209744 -10.209744 2.6773029e-05 1.9543554e-05 2.930033e-05 3.1475204e-05 -10.209744 0 1005937 -10.209744 -10.209744 0.00013676399 0.00035404776 9.5548018e-05 -3.9303814e-05 -10.209744 0 Loop time of 18.4342 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2092536281 -10.2097440534 -10.2097440534 Force two-norm initial, final = 0.0932016 9.70022e-07 Force max component initial, final = 0.0911575 9.28954e-07 Final line search alpha, max atom move = 1 9.28954e-07 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 97.89 Neigh | 0.027351 | 0.027351 | 0.027351 | 0.0 | 0.15 Comm | 0.094816 | 0.094816 | 0.094816 | 0.0 | 0.51 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.2651 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138696 ave 138696 max 138696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138696 Ave neighs/atom = 1195.66 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 : 1005937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005937 -10.205358 -10.205358 9.0046085 -1.9426208 0.12956711 28.826879 -10.205358 0 1006000 -10.205693 -10.205693 -4.3525398 -4.080559 -2.5753585 -6.401702 -10.205693 0 1006100 -10.2057 -10.2057 -0.0077008939 -0.031421505 -0.024331548 0.032650372 -10.2057 0 1006200 -10.2057 -10.2057 -0.00074254481 -0.020727532 0.030058377 -0.011558479 -10.2057 0 1006300 -10.2057 -10.2057 -0.0075393507 -0.0067084961 -0.010130385 -0.0057791711 -10.2057 0 1006400 -10.2057 -10.2057 -0.0025764333 -0.0032941345 -0.0037189325 -0.000716233 -10.2057 0 1006500 -10.2057 -10.2057 -0.00025573021 -0.00057093245 -0.00031533281 0.00011907463 -10.2057 0 1006600 -10.2057 -10.2057 -2.4509611e-06 -6.5303516e-06 -5.9175585e-06 5.0950268e-06 -10.2057 0 1006662 -10.2057 -10.2057 -5.8921971e-07 -1.4697716e-06 4.3191016e-07 -7.297977e-07 -10.2057 0 Loop time of 14.4783 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2053580906 -10.2056997313 -10.2056997313 Force two-norm initial, final = 0.0773533 5.40457e-09 Force max component initial, final = 0.0756323 3.85782e-09 Final line search alpha, max atom move = 1 3.85782e-09 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.153 | 14.153 | 14.153 | 0.0 | 97.75 Neigh | 0.040574 | 0.040574 | 0.040574 | 0.0 | 0.28 Comm | 0.075709 | 0.075709 | 0.075709 | 0.0 | 0.52 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.2077 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 1196.94 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 : 1006662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006662 -10.202257 -10.202257 7.15405 -1.7552578 0.14028939 23.077118 -10.202257 0 1006700 -10.202461 -10.202461 -0.256322 -1.4152348 0.44163514 0.20463362 -10.202461 0 1006800 -10.202479 -10.202479 -0.044945619 -0.12511473 -0.10358382 0.093861695 -10.202479 0 1006900 -10.202479 -10.202479 -0.0059578272 -0.025174301 0.014336213 -0.0070353943 -10.202479 0 1007000 -10.202479 -10.202479 -0.00013355503 -0.0014696013 0.0046688627 -0.0035999265 -10.202479 0 1007100 -10.202479 -10.202479 0.00083022496 0.0015519492 0.00024256094 0.00069616474 -10.202479 0 1007200 -10.202479 -10.202479 0.00071098726 -0.0018760073 0.001794165 0.002214804 -10.202479 0 1007300 -10.202479 -10.202479 1.723875e-06 1.6109861e-05 -2.6634984e-06 -8.2747379e-06 -10.202479 0 1007360 -10.202479 -10.202479 -1.556773e-05 -1.8083607e-05 -2.2772711e-05 -5.846872e-06 -10.202479 0 Loop time of 13.9545 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2022574005 -10.2024791727 -10.2024791727 Force two-norm initial, final = 0.0619633 7.95015e-08 Force max component initial, final = 0.0605699 5.97876e-08 Final line search alpha, max atom move = 1 5.97876e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.64 | 13.64 | 13.64 | 0.0 | 97.75 Neigh | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.29 Comm | 0.073016 | 0.073016 | 0.073016 | 0.0 | 0.52 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.1999 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138734 ave 138734 max 138734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138734 Ave neighs/atom = 1195.98 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 : 1007360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007360 -10.199908 -10.199908 5.3766335 -1.4429392 0.094017019 17.478823 -10.199908 0 1007400 -10.200033 -10.200033 -2.0275972 -1.3541306 -1.8386866 -2.8899746 -10.200033 0 1007500 -10.200038 -10.200038 0.021316516 0.14863873 -0.075869019 -0.0088201634 -10.200038 0 1007600 -10.200038 -10.200038 0.011040018 0.030335183 -0.020007977 0.022792848 -10.200038 0 1007700 -10.200038 -10.200038 -0.0030285187 -0.0017782738 -0.0056040212 -0.0017032612 -10.200038 0 1007800 -10.200038 -10.200038 -6.4811642e-06 3.4808665e-08 -1.0640902e-05 -8.8373998e-06 -10.200038 0 1007900 -10.200038 -10.200038 1.2384967e-06 -3.5106023e-06 3.315352e-06 3.9107403e-06 -10.200038 0 1008000 -10.200038 -10.200038 3.2017135e-08 2.6017936e-07 -6.6924102e-08 -9.7203847e-08 -10.200038 0 1008100 -10.200038 -10.200038 6.5908215e-08 4.6690965e-08 2.5813192e-08 1.2522049e-07 -10.200038 0 1008130 -10.200038 -10.200038 -1.0843595e-08 -3.5182466e-08 -5.2063918e-08 5.47156e-08 -10.200038 0 Loop time of 15.4314 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1999081592 -10.2000378318 -10.2000378318 Force two-norm initial, final = 0.0469608 2.30322e-10 Force max component initial, final = 0.0458905 1.43656e-10 Final line search alpha, max atom move = 1 1.43656e-10 Iterations, force evaluations = 770 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 97.84 Neigh | 0.030882 | 0.030882 | 0.030882 | 0.0 | 0.20 Comm | 0.079777 | 0.079777 | 0.079777 | 0.0 | 0.52 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.01 Other | | 0.2206 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138801 ave 138801 max 138801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138801 Ave neighs/atom = 1196.56 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 : 1008130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008130 -10.198275 -10.198275 3.7071392 -1.0653977 0.063874362 12.122941 -10.198275 0 1008200 -10.198338 -10.198338 0.36194867 0.35515736 0.061048839 0.66963982 -10.198338 0 1008300 -10.198339 -10.198339 0.12233446 0.243585 -0.043834144 0.16725251 -10.198339 0 1008400 -10.198339 -10.198339 -0.01972482 -0.047706664 0.10339698 -0.11486478 -10.198339 0 1008500 -10.198339 -10.198339 -0.018807468 -0.049894931 -0.029613974 0.023086503 -10.198339 0 1008600 -10.198339 -10.198339 0.022194459 0.020994539 0.035522383 0.010066456 -10.198339 0 1008700 -10.198339 -10.198339 -0.0032685715 -0.00083386505 -0.0027688699 -0.0062029794 -10.198339 0 1008800 -10.198339 -10.198339 2.3643305e-05 -0.0035351746 -0.0014708863 0.0050769908 -10.198339 0 1008900 -10.198339 -10.198339 4.4091342e-05 -0.00092585343 0.0010428043 1.5323143e-05 -10.198339 0 1009000 -10.198339 -10.198339 4.6360899e-07 -4.0154829e-06 3.4266085e-06 1.9797014e-06 -10.198339 0 1009019 -10.198339 -10.198339 -3.2912907e-07 2.8858102e-07 -8.3791765e-07 -4.3805057e-07 -10.198339 0 Loop time of 17.6807 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1982750958 -10.1983389028 -10.1983389028 Force two-norm initial, final = 0.0325906 3.50121e-09 Force max component initial, final = 0.0318364 2.20081e-09 Final line search alpha, max atom move = 1 2.20081e-09 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 97.93 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 0.11 Comm | 0.091002 | 0.091002 | 0.091002 | 0.0 | 0.51 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Other | | 0.2548 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138796 ave 138796 max 138796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138796 Ave neighs/atom = 1196.52 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009019 -10.197334 -10.197334 2.119997 -0.62507744 0.02306849 6.962 -10.197334 0 1009100 -10.197355 -10.197355 0.07080777 0.097185956 0.10724829 0.0079890692 -10.197355 0 1009200 -10.197356 -10.197356 0.049059688 0.04112149 0.04722809 0.058829484 -10.197356 0 1009300 -10.197356 -10.197356 0.00014128492 -8.426166e-05 -0.00038373875 0.00089185518 -10.197356 0 1009364 -10.197356 -10.197356 -0.0001816988 -0.0001854488 -0.00030022172 -5.9425894e-05 -10.197356 0 Loop time of 6.91029 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1973335289 -10.1973555164 -10.1973555164 Force two-norm initial, final = 0.0187299 1.08089e-06 Force max component initial, final = 0.0182862 7.88625e-07 Final line search alpha, max atom move = 1 7.88625e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7617 | 6.7617 | 6.7617 | 0.0 | 97.85 Neigh | 0.013795 | 0.013795 | 0.013795 | 0.0 | 0.20 Comm | 0.035592 | 0.035592 | 0.035592 | 0.0 | 0.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.01 Other | | 0.0986 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138823 ave 138823 max 138823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138823 Ave neighs/atom = 1196.75 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 : 1009364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009364 -10.197069 -10.197069 0.6049723 -0.16688194 -0.0024592239 1.9842581 -10.197069 0 1009400 -10.197071 -10.197071 0.039857973 0.057560874 0.0085586508 0.053454395 -10.197071 0 1009500 -10.197071 -10.197071 -0.023634957 0.063141006 -0.089284275 -0.044761601 -10.197071 0 1009600 -10.197072 -10.197072 -0.0068570951 -0.034739507 0.032453696 -0.018285474 -10.197072 0 1009700 -10.197072 -10.197072 -0.0034065629 0.031846508 -0.02646082 -0.015605377 -10.197072 0 1009800 -10.197072 -10.197072 -0.0029103974 -0.0027335202 -0.0050698523 -0.00092781955 -10.197072 0 1009900 -10.197072 -10.197072 -1.8074602e-05 7.6739661e-05 -3.6841355e-07 -0.00013059505 -10.197072 0 1010000 -10.197072 -10.197072 3.9660004e-05 3.4080093e-05 2.6249542e-05 5.8650377e-05 -10.197072 0 1010080 -10.197072 -10.197072 1.9153466e-09 -9.561168e-08 9.2869943e-08 8.4877768e-09 -10.197072 0 Loop time of 14.1715 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1970690338 -10.1970716251 -10.1970716251 Force two-norm initial, final = 0.0053807 2.18839e-09 Force max component initial, final = 0.00521231 5.58055e-10 Final line search alpha, max atom move = 0.5 2.79027e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.894 | 13.894 | 13.894 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071916 | 0.071916 | 0.071916 | 0.0 | 0.51 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.2038 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010080 -10.197478 -10.197478 -0.85744318 0.26946461 -0.032427154 -2.809367 -10.197478 0 1010100 -10.197482 -10.197482 0.025248003 -0.015908694 0.021389396 0.070263307 -10.197482 0 1010200 -10.197482 -10.197482 -0.060697968 -0.028360664 -0.11661155 -0.037121695 -10.197482 0 1010300 -10.197482 -10.197482 -0.053903537 -0.04139923 -0.02088748 -0.099423902 -10.197482 0 1010400 -10.197482 -10.197482 -0.0073858552 0.0024705021 -0.0067358453 -0.017892223 -10.197482 0 1010500 -10.197482 -10.197482 0.0046184952 0.0102098 -0.013223017 0.016868702 -10.197482 0 1010600 -10.197482 -10.197482 -0.0014058556 -0.00099535075 -0.00097223846 -0.0022499776 -10.197482 0 1010700 -10.197482 -10.197482 6.617897e-06 1.0638848e-05 7.204003e-06 2.0108401e-06 -10.197482 0 1010791 -10.197482 -10.197482 2.8422699e-08 4.056912e-07 3.8662972e-07 -7.0705282e-07 -10.197482 0 Loop time of 14.201 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1974779059 -10.1974823412 -10.1974823412 Force two-norm initial, final = 0.0075908 6.51733e-09 Force max component initial, final = 0.00737995 1.85736e-09 Final line search alpha, max atom move = 0.5 9.2868e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 98.01 Neigh | 0.0052791 | 0.0052791 | 0.0052791 | 0.0 | 0.04 Comm | 0.072201 | 0.072201 | 0.072201 | 0.0 | 0.51 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.01 Other | | 0.2033 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 1196.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010791 -10.198567 -10.198567 -2.3156599 0.68365468 -0.076330508 -7.5543038 -10.198567 0 1010800 -10.198586 -10.198586 -1.3334398 -2.4843344 -0.10629461 -1.4096904 -10.198586 0 1010900 -10.198594 -10.198594 -0.16036329 -0.17814668 -0.22821092 -0.074732264 -10.198594 0 1011000 -10.198594 -10.198594 0.07550786 0.15586786 0.12279941 -0.052143696 -10.198594 0 1011100 -10.198594 -10.198594 -0.00074994041 -0.002259364 -0.0011114249 0.0011209677 -10.198594 0 1011200 -10.198594 -10.198594 0.0019346418 0.0013438177 0.0030129406 0.0014471672 -10.198594 0 1011300 -10.198594 -10.198594 0.00013855663 5.6961433e-05 -7.1552623e-05 0.00043026108 -10.198594 0 1011328 -10.198594 -10.198594 3.9985218e-05 0.00018518501 -7.4551012e-06 -5.7774254e-05 -10.198594 0 Loop time of 10.6778 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.198567248 -10.1985942991 -10.1985942991 Force two-norm initial, final = 0.0203197 5.426e-07 Force max component initial, final = 0.0198436 4.86385e-07 Final line search alpha, max atom move = 1 4.86385e-07 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 97.96 Neigh | 0.009649 | 0.009649 | 0.009649 | 0.0 | 0.09 Comm | 0.054585 | 0.054585 | 0.054585 | 0.0 | 0.51 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.01 Other | | 0.1531 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011328 -10.200355 -10.200355 -3.7358585 1.0754373 -0.09992219 -12.18309 -10.200355 0 1011400 -10.200423 -10.200423 -0.052937155 0.31455061 -0.59817004 0.12480796 -10.200423 0 1011500 -10.200425 -10.200425 0.021522627 -0.19662368 0.012958062 0.2482335 -10.200425 0 1011600 -10.200425 -10.200425 -0.057368015 -0.083668092 -0.0036934917 -0.08474246 -10.200425 0 1011700 -10.200425 -10.200425 0.00037876891 -0.0040038941 0.002698035 0.0024421658 -10.200425 0 1011800 -10.200425 -10.200425 -0.0036202548 -0.0016788145 -0.010465867 0.0012839174 -10.200425 0 1011900 -10.200425 -10.200425 0.00073295847 3.6826247e-05 0.00082760283 0.0013344463 -10.200425 0 1012000 -10.200425 -10.200425 0.00024225269 0.00068877363 0.00013901134 -0.0001010269 -10.200425 0 1012040 -10.200425 -10.200425 -1.1165375e-05 -1.4405077e-05 -1.0134944e-05 -8.956104e-06 -10.200425 0 Loop time of 14.1622 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2003550786 -10.200425469 -10.200425469 Force two-norm initial, final = 0.0327517 3.4347e-07 Force max component initial, final = 0.0319989 7.07685e-08 Final line search alpha, max atom move = 0.5 3.53843e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.859 | 13.859 | 13.859 | 0.0 | 97.86 Neigh | 0.026578 | 0.026578 | 0.026578 | 0.0 | 0.19 Comm | 0.072992 | 0.072992 | 0.072992 | 0.0 | 0.52 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.2024 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 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 : 1012040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012040 -10.20287 -10.20287 -5.1802095 1.3402296 -0.13737812 -16.74348 -10.20287 0 1012100 -10.203 -10.203 0.1816806 0.25574855 0.24762354 0.041669704 -10.203 0 1012200 -10.203004 -10.203004 0.30765889 0.39935857 0.28503337 0.23858473 -10.203004 0 1012300 -10.203005 -10.203005 0.09149689 0.18715514 0.098995052 -0.011659526 -10.203005 0 1012400 -10.203005 -10.203005 0.12279141 0.080984223 0.074334416 0.2130556 -10.203005 0 1012500 -10.203005 -10.203005 -0.0083275897 -0.001966432 -0.0016201942 -0.021396143 -10.203005 0 1012600 -10.203005 -10.203005 -0.0047273045 -0.0091045727 -0.010030885 0.0049535442 -10.203005 0 1012700 -10.203005 -10.203005 0.00043195774 -0.0002313212 -0.00035679646 0.0018839909 -10.203005 0 1012746 -10.203005 -10.203005 2.3564872e-07 4.2727027e-05 -4.0543439e-05 -1.4766413e-06 -10.203005 0 Loop time of 14.1143 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2028700048 -10.2030050312 -10.2030050312 Force two-norm initial, final = 0.0449767 4.06692e-07 Force max component initial, final = 0.0439688 1.12171e-07 Final line search alpha, max atom move = 0.5 5.60857e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 97.92 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.13 Comm | 0.072303 | 0.072303 | 0.072303 | 0.0 | 0.51 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.01 Other | | 0.202 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 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 : 1012746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012746 -10.20615 -10.20615 -6.626518 1.5424557 -0.15215649 -21.269853 -10.20615 0 1012800 -10.206365 -10.206365 -0.43535004 -0.24043959 -0.62018221 -0.44542833 -10.206365 0 1012900 -10.20637 -10.20637 -0.0075491536 -0.20462439 0.14127699 0.040699935 -10.20637 0 1013000 -10.206371 -10.206371 0.0555996 -0.013083013 0.059128498 0.12075332 -10.206371 0 1013100 -10.206371 -10.206371 0.013925109 0.019436601 0.014504723 0.0078340019 -10.206371 0 1013200 -10.206371 -10.206371 -0.0038278835 -0.0016893785 0.0049444506 -0.014738723 -10.206371 0 1013300 -10.206371 -10.206371 0.0014156286 0.0014198984 0.002079956 0.0007470314 -10.206371 0 1013400 -10.206371 -10.206371 0.00040813984 0.00078874982 -0.00045719341 0.0008928631 -10.206371 0 1013457 -10.206371 -10.206371 -1.2995247e-07 3.5057686e-07 -4.185624e-07 -3.2187188e-07 -10.206371 0 Loop time of 14.1251 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2061497899 -10.2063714502 -10.2063714502 Force two-norm initial, final = 0.0570977 3.26209e-08 Force max component initial, final = 0.055841 6.8458e-09 Final line search alpha, max atom move = 0.5 3.4229e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.828 | 13.828 | 13.828 | 0.0 | 97.90 Neigh | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.15 Comm | 0.072666 | 0.072666 | 0.072666 | 0.0 | 0.51 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.2016 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138847 ave 138847 max 138847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138847 Ave neighs/atom = 1196.96 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 : 1013457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013457 -10.210238 -10.210238 -8.1063163 1.5824102 -0.16102404 -25.740335 -10.210238 0 1013500 -10.210555 -10.210555 0.31736495 0.055732398 0.28844575 0.60791671 -10.210555 0 1013600 -10.210568 -10.210568 0.18092829 0.37632106 0.17552524 -0.0090614481 -10.210568 0 1013700 -10.210569 -10.210569 0.04463021 -0.029063569 0.089771756 0.073182442 -10.210569 0 1013800 -10.210569 -10.210569 -0.070142613 -0.034566575 -0.13873166 -0.037129603 -10.210569 0 1013900 -10.210569 -10.210569 0.016589091 0.014097032 0.010435092 0.02523515 -10.210569 0 1014000 -10.210569 -10.210569 0.011324987 0.016597827 0.020079607 -0.0027024742 -10.210569 0 1014100 -10.210569 -10.210569 0.00055143947 -0.00023126847 0.00030766655 0.0015779203 -10.210569 0 1014162 -10.210569 -10.210569 -8.0628423e-05 -1.6093809e-05 -0.00041043839 0.00018464693 -10.210569 0 Loop time of 14.1497 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2102381449 -10.2105689737 -10.2105689737 Force two-norm initial, final = 0.0690427 1.46903e-06 Force max component initial, final = 0.0675557 1.07682e-06 Final line search alpha, max atom move = 0.5 5.3841e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.822 | 13.822 | 13.822 | 0.0 | 97.68 Neigh | 0.049072 | 0.049072 | 0.049072 | 0.0 | 0.35 Comm | 0.074667 | 0.074667 | 0.074667 | 0.0 | 0.53 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2029 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 1197.99 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014162 -10.215179 -10.215179 -9.5587018 1.4948786 -0.11157742 -30.059406 -10.215179 0 1014200 -10.215605 -10.215605 -0.39551986 0.14439267 -2.8770991 1.5461468 -10.215605 0 1014300 -10.21564 -10.21564 0.16018845 0.45131018 0.016955309 0.012299877 -10.21564 0 1014400 -10.215641 -10.215641 -0.13868927 -0.13368481 -0.066564098 -0.21581891 -10.215641 0 1014500 -10.215641 -10.215641 -0.015318668 -0.084585062 0.0075778409 0.031051217 -10.215641 0 1014600 -10.215641 -10.215641 0.045346761 0.083747148 0.029711717 0.022581417 -10.215641 0 1014700 -10.215641 -10.215641 3.4795014e-05 -1.0672489e-05 4.3644542e-05 7.1412988e-05 -10.215641 0 1014800 -10.215641 -10.215641 1.2575492e-05 9.6403004e-06 -2.6933646e-05 5.5019822e-05 -10.215641 0 1014868 -10.215641 -10.215641 7.726429e-10 1.77837e-09 9.2003634e-10 -3.8047764e-10 -10.215641 0 Loop time of 14.3418 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2151792334 -10.2156406629 -10.2156406629 Force two-norm initial, final = 0.0805743 4.1709e-10 Force max component initial, final = 0.07886 8.61603e-11 Final line search alpha, max atom move = 0.5 4.30802e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 97.67 Neigh | 0.053554 | 0.053554 | 0.053554 | 0.0 | 0.37 Comm | 0.075008 | 0.075008 | 0.075008 | 0.0 | 0.52 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.204 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138804 ave 138804 max 138804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138804 Ave neighs/atom = 1196.59 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 : 1014868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014868 -10.221007 -10.221007 -10.990809 1.2033835 -0.014105658 -34.161705 -10.221007 0 1014900 -10.221562 -10.221562 0.31398993 1.0140376 -0.18495729 0.11288946 -10.221562 0 1015000 -10.221607 -10.221607 0.22701439 0.48156699 -0.24224065 0.44171684 -10.221607 0 1015100 -10.221611 -10.221611 0.16677118 0.26119792 -0.18788697 0.4270026 -10.221611 0 1015200 -10.221614 -10.221614 0.14125085 0.069242971 0.36956498 -0.015055404 -10.221614 0 1015300 -10.221617 -10.221617 -0.051712782 -0.040646264 -0.060044363 -0.05444772 -10.221617 0 1015400 -10.221617 -10.221617 0.0039599343 -0.013902691 -0.013111101 0.038893595 -10.221617 0 1015500 -10.221617 -10.221617 0.0076695647 0.0058670228 0.015533371 0.0016083001 -10.221617 0 1015600 -10.221617 -10.221617 -0.002562658 0.0034500313 -0.0071760958 -0.0039619096 -10.221617 0 1015700 -10.221617 -10.221617 -0.00084953164 -0.00069978218 -0.001483479 -0.00036533369 -10.221617 0 1015800 -10.221617 -10.221617 -0.0020837485 -0.0044042702 -0.0012084503 -0.00063852496 -10.221617 0 1015900 -10.221617 -10.221617 -0.00010888804 -7.3357901e-05 5.5714638e-05 -0.00030902086 -10.221617 0 1016000 -10.221617 -10.221617 -0.00063366446 -0.00020164659 -4.2557482e-05 -0.0016567893 -10.221617 0 1016100 -10.221617 -10.221617 -0.00010933522 -0.00026636974 -0.00015753625 9.5900313e-05 -10.221617 0 1016200 -10.221617 -10.221617 5.2124199e-06 2.6108649e-06 1.4326208e-06 1.1593774e-05 -10.221617 0 1016276 -10.221617 -10.221617 3.0712015e-10 -2.3293083e-09 7.0714536e-09 -3.8207849e-09 -10.221617 0 Loop time of 28.436 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2210069238 -10.2216169399 -10.2216169399 Force two-norm initial, final = 0.0915145 2.71943e-09 Force max component initial, final = 0.089581 6.21687e-10 Final line search alpha, max atom move = 0.5 3.10844e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.82 | 27.82 | 27.82 | 0.0 | 97.83 Neigh | 0.060832 | 0.060832 | 0.060832 | 0.0 | 0.21 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.52 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 0.4062 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 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 : 1016276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016276 -10.227723 -10.227723 -12.352352 0.63078518 0.15152627 -37.839366 -10.227723 0 1016300 -10.228404 -10.228404 0.90618924 8.7258218 -2.4501731 -3.5570809 -10.228404 0 1016400 -10.22849 -10.22849 0.065102578 0.14473313 -0.14904836 0.19962296 -10.22849 0 1016500 -10.22849 -10.22849 -0.017519122 -0.087910076 0.027004902 0.0083478094 -10.22849 0 1016600 -10.22849 -10.22849 -0.021855972 -0.049078679 -0.020257922 0.0037686838 -10.22849 0 1016700 -10.22849 -10.22849 0.00035293156 0.014046311 0.017220633 -0.030208149 -10.22849 0 1016800 -10.22849 -10.22849 -0.0082346545 -0.015007074 -0.016113179 0.006416289 -10.22849 0 1016900 -10.22849 -10.22849 -0.0078837088 -0.014231784 -0.015543465 0.0061241224 -10.22849 0 1017000 -10.22849 -10.22849 0.0010118412 0.01584924 0.014799512 -0.027613228 -10.22849 0 1017100 -10.22849 -10.22849 0.0060633816 0.0055651107 0.0067684448 0.0058565893 -10.22849 0 1017200 -10.22849 -10.22849 -0.0016129991 -0.00050075599 -0.0020915237 -0.0022467175 -10.22849 0 1017300 -10.22849 -10.22849 0.0017641661 0.00092665968 0.0012813512 0.0030844873 -10.22849 0 1017400 -10.22849 -10.22849 -0.00023905395 -0.00025907522 -0.0001724369 -0.00028564973 -10.22849 0 1017500 -10.22849 -10.22849 -0.00016886969 4.3513388e-06 -0.0002932881 -0.00021767233 -10.22849 0 1017600 -10.22849 -10.22849 -0.00039538893 -0.00033994578 -0.0010509807 0.00020475973 -10.22849 0 1017684 -10.22849 -10.22849 -2.1182764e-06 1.1653058e-05 1.9453689e-06 -1.9953256e-05 -10.22849 0 Loop time of 28.2284 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2277233325 -10.2284904182 -10.2284904182 Force two-norm initial, final = 0.101322 7.16979e-07 Force max component initial, final = 0.0991729 1.88376e-07 Final line search alpha, max atom move = 0.5 9.41881e-08 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.634 | 27.634 | 27.634 | 0.0 | 97.89 Neigh | 0.041398 | 0.041398 | 0.041398 | 0.0 | 0.15 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.52 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.01 Other | | 0.4055 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 1197.47 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 : 1017684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017684 -10.235266 -10.235266 -13.528213 -0.29943468 0.48199603 -40.767199 -10.235266 0 1017700 -10.236021 -10.236021 -3.3016808 3.0168717 -9.7853248 -3.1365893 -10.236021 0 1017800 -10.236174 -10.236174 0.084988347 0.22980228 0.54650371 -0.52134096 -10.236174 0 1017900 -10.236178 -10.236178 0.012957341 -0.032496892 -0.029541873 0.10091079 -10.236178 0 1018000 -10.236178 -10.236178 0.011309048 -0.055509013 0.034205916 0.055230241 -10.236178 0 1018100 -10.236178 -10.236178 5.0026653e-05 0.0006902306 -0.00032276751 -0.00021738313 -10.236178 0 1018200 -10.236178 -10.236178 -0.0015705236 -0.0015750337 -0.00098596481 -0.0021505724 -10.236178 0 1018300 -10.236178 -10.236178 -2.4175807e-06 2.0205128e-05 1.6362228e-05 -4.3820098e-05 -10.236178 0 1018400 -10.236178 -10.236178 3.156133e-06 7.3172847e-07 -1.2512379e-06 9.9879085e-06 -10.236178 0 1018500 -10.236178 -10.236178 -2.1043626e-06 1.9202418e-06 -1.8032323e-06 -6.4300974e-06 -10.236178 0 1018549 -10.236178 -10.236178 2.6417254e-08 -1.0119964e-07 -1.7905455e-07 3.5950595e-07 -10.236178 0 Loop time of 17.3783 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2352656898 -10.2361778333 -10.2361778333 Force two-norm initial, final = 0.109162 1.0887e-09 Force max component initial, final = 0.106785 9.41729e-10 Final line search alpha, max atom move = 1 9.41729e-10 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 97.49 Neigh | 0.092448 | 0.092448 | 0.092448 | 0.0 | 0.53 Comm | 0.092789 | 0.092789 | 0.092789 | 0.0 | 0.53 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.01 Other | | 0.2497 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 1197.99 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 : 1018549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018549 -10.243448 -10.243448 -14.324967 -1.6242981 1.0438045 -42.394406 -10.243448 0 1018600 -10.244419 -10.244419 0.2272872 -0.27331816 1.423313 -0.4681332 -10.244419 0 1018700 -10.244456 -10.244456 -0.086038061 0.23489383 0.078548088 -0.5715561 -10.244456 0 1018800 -10.244458 -10.244458 -0.029848574 0.042964003 -0.040327819 -0.092181905 -10.244458 0 1018900 -10.244458 -10.244458 -0.025698529 -0.014427344 -0.043902142 -0.018766101 -10.244458 0 1019000 -10.244458 -10.244458 -0.0028435273 -0.004197042 0.0034692511 -0.0078027909 -10.244458 0 1019100 -10.244458 -10.244458 -0.00014893751 -0.00048533612 -0.00027645832 0.00031498191 -10.244458 0 1019200 -10.244458 -10.244458 3.0000254e-05 9.4920749e-06 1.8723578e-05 6.1785109e-05 -10.244458 0 1019255 -10.244458 -10.244458 2.6103285e-09 -2.953662e-07 1.5578133e-07 1.4741585e-07 -10.244458 0 Loop time of 14.3879 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2434483868 -10.2444578448 -10.2444578448 Force two-norm initial, final = 0.113631 1.41072e-08 Force max component initial, final = 0.110979 3.75384e-09 Final line search alpha, max atom move = 0.5 1.87692e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 97.34 Neigh | 0.098112 | 0.098112 | 0.098112 | 0.0 | 0.68 Comm | 0.07785 | 0.07785 | 0.07785 | 0.0 | 0.54 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.2053 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 1019255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019255 -10.251884 -10.251884 -14.44794 -3.3708782 1.9465055 -41.919448 -10.251884 0 1019300 -10.252837 -10.252837 -0.25011851 -0.59214985 0.069896781 -0.22810247 -10.252837 0 1019400 -10.252889 -10.252889 0.18440084 0.23442328 0.28767502 0.031104216 -10.252889 0 1019500 -10.25289 -10.25289 -0.0096720596 -0.045610144 -0.034450694 0.05104466 -10.25289 0 1019600 -10.25289 -10.25289 -0.0053614246 0.026372429 -0.070049211 0.027592508 -10.25289 0 1019700 -10.25289 -10.25289 0.00021443434 -0.0027790272 -0.0050034821 0.0084258123 -10.25289 0 1019800 -10.25289 -10.25289 0.0097916112 0.0029404469 0.0040335237 0.022400863 -10.25289 0 1019900 -10.25289 -10.25289 0.007123607 0.004103941 0.0049490912 0.012317789 -10.25289 0 1020000 -10.25289 -10.25289 -0.00074190352 -0.00014860347 -0.0025039969 0.00042688978 -10.25289 0 1020100 -10.25289 -10.25289 -0.00026762798 0.00052123914 -0.0011548789 -0.00016924423 -10.25289 0 1020118 -10.25289 -10.25289 -0.00030531194 -0.00071088801 0.00053551802 -0.00074056583 -10.25289 0 Loop time of 17.436 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2518837821 -10.2528901637 -10.2528901637 Force two-norm initial, final = 0.112724 3.07946e-06 Force max component initial, final = 0.109667 1.93762e-06 Final line search alpha, max atom move = 1 1.93762e-06 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 97.55 Neigh | 0.085623 | 0.085623 | 0.085623 | 0.0 | 0.49 Comm | 0.092051 | 0.092051 | 0.092051 | 0.0 | 0.53 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.2479 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139230 ave 139230 max 139230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139230 Ave neighs/atom = 1200.26 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 : 1020118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020118 -10.259903 -10.259903 -13.473069 -5.4330255 3.297722 -38.283905 -10.259903 0 1020200 -10.260736 -10.260736 -0.20237156 -0.2593368 -0.32529946 -0.022478424 -10.260736 0 1020300 -10.260755 -10.260755 0.092914243 0.44289743 -0.1255376 -0.0386171 -10.260755 0 1020400 -10.260755 -10.260755 0.0034629042 -0.016406652 0.0044298751 0.02236549 -10.260755 0 1020500 -10.260755 -10.260755 -0.00057918554 -0.00087221442 0.00041370701 -0.0012790492 -10.260755 0 1020600 -10.260755 -10.260755 -0.00086005689 -0.0014545064 -0.00057080177 -0.00055486247 -10.260755 0 1020700 -10.260755 -10.260755 -0.00029083531 -0.00050837402 -0.00022767497 -0.00013645695 -10.260755 0 1020800 -10.260755 -10.260755 -5.3961606e-05 -2.4354839e-05 3.7313163e-05 -0.00017484314 -10.260755 0 1020824 -10.260755 -10.260755 -1.2121079e-07 -7.4946094e-06 -1.8460265e-06 8.9770036e-06 -10.260755 0 Loop time of 14.3967 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2599032189 -10.2607551702 -10.2607551702 Force two-norm initial, final = 0.103894 3.8228e-07 Force max component initial, final = 0.100096 9.53577e-08 Final line search alpha, max atom move = 0.5 4.76788e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.024 | 14.024 | 14.024 | 0.0 | 97.41 Neigh | 0.090935 | 0.090935 | 0.090935 | 0.0 | 0.63 Comm | 0.076783 | 0.076783 | 0.076783 | 0.0 | 0.53 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.2039 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139716 ave 139716 max 139716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139716 Ave neighs/atom = 1204.45 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 : 1020824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020824 -10.266558 -10.266558 -11.027824 -7.5246842 5.1713564 -30.730144 -10.266558 0 1020900 -10.267102 -10.267102 -0.13455527 1.2903754 -0.98338548 -0.71065569 -10.267102 0 1021000 -10.26711 -10.26711 0.17801399 -0.020392728 0.50979317 0.044641539 -10.26711 0 1021100 -10.267111 -10.267111 0.079636377 -0.071059677 0.2184641 0.09150471 -10.267111 0 1021200 -10.267111 -10.267111 0.0056681836 -0.06960647 0.077955166 0.008655855 -10.267111 0 1021300 -10.267111 -10.267111 0.0094368498 0.0097676486 0.024253739 -0.0057108382 -10.267111 0 1021400 -10.267111 -10.267111 -0.01939735 -0.024649628 -0.013545366 -0.019997057 -10.267111 0 1021500 -10.267111 -10.267111 0.0018295629 0.016558458 -0.00016101153 -0.010908758 -10.267111 0 1021600 -10.267111 -10.267111 0.00022377672 -6.4926829e-05 -0.0002417844 0.0009780414 -10.267111 0 1021700 -10.267111 -10.267111 -0.002175666 -0.0030390277 -0.0021258071 -0.0013621633 -10.267111 0 1021800 -10.267111 -10.267111 -0.00018105089 -2.7960866e-05 -5.2942509e-05 -0.0004622493 -10.267111 0 1021881 -10.267111 -10.267111 5.4830523e-07 8.5295703e-05 -7.8910318e-05 -4.7404698e-06 -10.267111 0 Loop time of 21.4247 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2665579896 -10.2671109465 -10.2671109465 Force two-norm initial, final = 0.0857402 4.81547e-07 Force max component initial, final = 0.0803035 2.22807e-07 Final line search alpha, max atom move = 0.5 1.11403e-07 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.947 | 20.947 | 20.947 | 0.0 | 97.77 Neigh | 0.062185 | 0.062185 | 0.062185 | 0.0 | 0.29 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.52 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.3033 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139485 ave 139485 max 139485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139485 Ave neighs/atom = 1202.46 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 : 1021881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021881 -10.27086 -10.27086 -7.0674747 -9.2568161 7.3530892 -19.298697 -10.27086 0 1021900 -10.271052 -10.271052 0.16043868 0.058224321 0.037688543 0.38540319 -10.271052 0 1022000 -10.271081 -10.271081 0.19447956 0.38902489 0.20864597 -0.014232174 -10.271081 0 1022100 -10.271082 -10.271082 0.31652751 0.41959873 0.063035037 0.46694876 -10.271082 0 1022200 -10.271084 -10.271084 0.068747282 0.059136053 0.11098453 0.036121266 -10.271084 0 1022300 -10.271084 -10.271084 0.0031117581 0.015179567 -0.024843457 0.018999164 -10.271084 0 1022400 -10.271084 -10.271084 0.0016774142 0.0043112781 0.0015929483 -0.0008719838 -10.271084 0 1022500 -10.271084 -10.271084 -0.0014830789 -0.0013107606 -0.0026476855 -0.00049079047 -10.271084 0 1022593 -10.271084 -10.271084 1.0291946e-08 3.761029e-08 4.4609067e-08 -5.1343517e-08 -10.271084 0 Loop time of 14.473 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.270859821 -10.2710839907 -10.2710839907 Force two-norm initial, final = 0.0602821 5.7753e-08 Force max component initial, final = 0.0504105 1.3112e-08 Final line search alpha, max atom move = 0.5 6.55602e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 97.80 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 0.25 Comm | 0.074473 | 0.074473 | 0.074473 | 0.0 | 0.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2066 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139525 ave 139525 max 139525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139525 Ave neighs/atom = 1202.8 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022593 -10.272269 -10.272269 -2.2680668 -10.18969 9.3401191 -5.9546299 -10.272269 0 1022600 -10.272294 -10.272294 0.084030474 0.61419571 0.29391406 -0.65601835 -10.272294 0 1022700 -10.272301 -10.272301 0.03711277 0.098958572 -0.05562288 0.068002617 -10.272301 0 1022800 -10.272303 -10.272303 0.10744658 0.028826556 0.22626729 0.067245882 -10.272303 0 1022900 -10.272303 -10.272303 0.037807859 0.026592709 0.028725622 0.058105247 -10.272303 0 1023000 -10.272303 -10.272303 0.025307936 0.0485927 0.02130891 0.0060221991 -10.272303 0 1023100 -10.272303 -10.272303 0.00039784901 0.0019561825 0.0010400838 -0.0018027192 -10.272303 0 1023200 -10.272303 -10.272303 -0.0023510364 -0.002194171 -0.0022212938 -0.0026376443 -10.272303 0 1023299 -10.272303 -10.272303 -9.9914712e-10 6.8662782e-08 1.2901438e-06 -1.3618041e-06 -10.272303 0 Loop time of 14.4753 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2722694669 -10.272303246 -10.272303246 Force two-norm initial, final = 0.039536 3.05266e-08 Force max component initial, final = 0.0266101 6.17897e-09 Final line search alpha, max atom move = 0.5 3.08948e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 97.92 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 0.14 Comm | 0.073804 | 0.073804 | 0.073804 | 0.0 | 0.51 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.01 Other | | 0.2055 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139603 ave 139603 max 139603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139603 Ave neighs/atom = 1203.47 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023299 -10.271074 -10.271074 2.2681441 -10.075899 10.591175 6.2891561 -10.271074 0 1023300 -10.271082 -10.271082 -3.005313 -2.9937898 -2.1513841 -3.870765 -10.271082 0 1023400 -10.271106 -10.271106 0.020017804 0.081962375 0.0080397898 -0.029948753 -10.271106 0 1023500 -10.271106 -10.271106 0.0063845416 0.01957462 -0.0033767427 0.0029557469 -10.271106 0 1023600 -10.271106 -10.271106 -0.013404368 -0.042840202 0.0080147412 -0.0053876421 -10.271106 0 1023700 -10.271106 -10.271106 -0.00011868334 0.0062131703 0.0055216492 -0.012090869 -10.271106 0 1023800 -10.271106 -10.271106 -8.4708506e-05 0.0014672597 0.0023719421 -0.0040933272 -10.271106 0 1023900 -10.271106 -10.271106 -3.7736846e-06 7.3082902e-05 0.00011113522 -0.00019553918 -10.271106 0 1024000 -10.271106 -10.271106 -1.0554777e-06 2.7020399e-05 2.2695486e-05 -5.2882318e-05 -10.271106 0 1024005 -10.271106 -10.271106 -1.2844685e-09 5.0808838e-08 -5.5680857e-08 1.0186133e-09 -10.271106 0 Loop time of 14.27 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2710740929 -10.271106469 -10.271106469 Force two-norm initial, final = 0.041772 9.87746e-09 Force max component initial, final = 0.0276565 2.07919e-09 Final line search alpha, max atom move = 0.5 1.0396e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 97.96 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 0.10 Comm | 0.072497 | 0.072497 | 0.072497 | 0.0 | 0.51 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.2034 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139815 ave 139815 max 139815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139815 Ave neighs/atom = 1205.3 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 : 1024005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024005 -10.268186 -10.268186 5.5051742 -9.1299597 10.771391 14.874091 -10.268186 0 1024100 -10.268302 -10.268302 -0.48904315 -0.59728308 0.0051702521 -0.87501663 -10.268302 0 1024200 -10.268305 -10.268305 0.0041937068 0.20981209 0.059599205 -0.25683018 -10.268305 0 1024300 -10.268305 -10.268305 0.047512806 0.079829582 0.041979458 0.020729377 -10.268305 0 1024400 -10.268305 -10.268305 0.011224172 0.01744164 0.020921546 -0.0046906709 -10.268305 0 1024500 -10.268305 -10.268305 0.0083632153 0.0079601763 0.019335164 -0.0022056942 -10.268305 0 1024600 -10.268305 -10.268305 0.022764141 0.020918292 0.014887361 0.03248677 -10.268305 0 1024677 -10.268305 -10.268305 -0.00041069305 -0.00090281399 -0.001766226 0.0014369609 -10.268305 0 Loop time of 13.4441 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.268186098 -10.268305408 -10.268305408 Force two-norm initial, final = 0.054318 7.0463e-06 Force max component initial, final = 0.0388431 4.61236e-06 Final line search alpha, max atom move = 1 4.61236e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.155 | 13.155 | 13.155 | 0.0 | 97.85 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 0.20 Comm | 0.069015 | 0.069015 | 0.069015 | 0.0 | 0.51 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.1918 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139719 ave 139719 max 139719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139719 Ave neighs/atom = 1204.47 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 : 1024677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024677 -10.264592 -10.264592 7.05266 -7.8138745 9.9897053 18.982149 -10.264592 0 1024700 -10.264756 -10.264756 0.096484176 -0.10549262 0.080650142 0.314295 -10.264756 0 1024800 -10.264774 -10.264774 0.076297801 0.16750094 0.0092383469 0.052154118 -10.264774 0 1024900 -10.264774 -10.264774 0.06852382 0.10871923 -0.0011036574 0.097955884 -10.264774 0 1025000 -10.264774 -10.264774 0.068467967 0.048457504 0.03640281 0.12054359 -10.264774 0 1025100 -10.264775 -10.264775 0.091365582 0.12391936 0.10822487 0.041952516 -10.264775 0 1025200 -10.264775 -10.264775 0.0088614276 0.0076766079 -0.0057790432 0.024686718 -10.264775 0 1025300 -10.264775 -10.264775 -0.0036065257 0.00071363924 0.0024725816 -0.014005798 -10.264775 0 1025400 -10.264775 -10.264775 -0.00071374339 -8.3005505e-05 -7.1246692e-05 -0.001986978 -10.264775 0 1025500 -10.264775 -10.264775 0.0013356006 0.001971495 0.0011956538 0.0008396529 -10.264775 0 1025600 -10.264775 -10.264775 -3.308897e-06 -1.2116271e-05 -1.6050281e-05 1.823986e-05 -10.264775 0 1025641 -10.264775 -10.264775 3.3660107e-06 2.7271209e-06 2.9523795e-06 4.4185317e-06 -10.264775 0 Loop time of 19.4574 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.264592025 -10.264774628 -10.264774628 Force two-norm initial, final = 0.0607119 1.56862e-08 Force max component initial, final = 0.0495798 1.15402e-08 Final line search alpha, max atom move = 1 1.15402e-08 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 97.91 Neigh | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.15 Comm | 0.09885 | 0.09885 | 0.09885 | 0.0 | 0.51 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.01 Other | | 0.2765 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139719 ave 139719 max 139719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139719 Ave neighs/atom = 1204.47 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 : 1025641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025641 -10.261013 -10.261013 7.2133942 -6.3453976 8.5908393 19.394741 -10.261013 0 1025700 -10.261194 -10.261194 0.12217891 -0.79218421 1.8646953 -0.70597441 -10.261194 0 1025800 -10.261199 -10.261199 0.5212483 0.55042756 0.49873047 0.51458687 -10.261199 0 1025900 -10.261199 -10.261199 -0.0028464727 0.055833207 -0.047448086 -0.016924539 -10.261199 0 1026000 -10.261199 -10.261199 0.00045697751 0.0015131757 0.0023228395 -0.0024650827 -10.261199 0 1026100 -10.2612 -10.2612 -0.036939425 -0.049475729 -0.0037054672 -0.05763708 -10.2612 0 1026200 -10.2612 -10.2612 -0.00050978378 -0.00087780563 -2.7432789e-05 -0.00062411291 -10.2612 0 1026300 -10.2612 -10.2612 -0.00012545354 -0.00029366241 0.00017539088 -0.00025808908 -10.2612 0 1026352 -10.2612 -10.2612 -1.3476333e-07 2.4504658e-05 -1.7893569e-05 -7.0153792e-06 -10.2612 0 Loop time of 14.5268 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610132585 -10.261199513 -10.261199513 Force two-norm initial, final = 0.0589919 8.68476e-08 Force max component initial, final = 0.0506688 6.40424e-08 Final line search alpha, max atom move = 0.5 3.20212e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 97.93 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.12 Comm | 0.073914 | 0.073914 | 0.073914 | 0.0 | 0.51 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.2077 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139666 ave 139666 max 139666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139666 Ave neighs/atom = 1204.02 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026352 -10.257883 -10.257883 6.4212242 -4.8791089 6.8842781 17.258503 -10.257883 0 1026400 -10.258018 -10.258018 0.57538183 -0.20129827 1.1856773 0.74176649 -10.258018 0 1026500 -10.258027 -10.258027 -0.61036232 -0.5690068 -0.95428744 -0.30779272 -10.258027 0 1026600 -10.258029 -10.258029 -0.18445981 -0.023735641 -0.26252785 -0.26711593 -10.258029 0 1026700 -10.25803 -10.25803 -0.0094102942 0.028182108 0.045000959 -0.10141395 -10.25803 0 1026800 -10.25803 -10.25803 -0.040602348 -0.089716669 -0.012596051 -0.019494325 -10.25803 0 1026900 -10.25803 -10.25803 0.029518808 0.038507804 0.023176095 0.026872524 -10.25803 0 1027000 -10.25803 -10.25803 -0.041696943 -0.04548481 -0.023552511 -0.056053508 -10.25803 0 1027100 -10.25803 -10.25803 -9.8194281e-05 -0.00098314975 0.001015161 -0.00032659407 -10.25803 0 1027200 -10.25803 -10.25803 0.0016694731 0.0010561101 0.00019115751 0.0037611517 -10.25803 0 1027300 -10.25803 -10.25803 -0.00035507961 -0.00070412014 0.0003025494 -0.00066366807 -10.25803 0 1027400 -10.25803 -10.25803 0.00027349173 0.00013380278 0.00042448833 0.00026218407 -10.25803 0 1027500 -10.25803 -10.25803 -2.4866757e-05 -1.5525448e-05 -2.3866578e-05 -3.5208245e-05 -10.25803 0 1027544 -10.25803 -10.25803 0.00010300906 0.00015201639 0.00011428615 4.2724638e-05 -10.25803 0 Loop time of 23.9729 on 1 procs for 1192 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2578828729 -10.2580296414 -10.2580296414 Force two-norm initial, final = 0.051237 5.10019e-07 Force max component initial, final = 0.0450984 3.97358e-07 Final line search alpha, max atom move = 1 3.97358e-07 Iterations, force evaluations = 1192 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.488 | 23.488 | 23.488 | 0.0 | 97.98 Neigh | 0.018034 | 0.018034 | 0.018034 | 0.0 | 0.08 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.51 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.01 Other | | 0.3426 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 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 : 1027544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027544 -10.255436 -10.255436 5.0710897 -3.5220773 5.0874533 13.647893 -10.255436 0 1027600 -10.255525 -10.255525 0.26721413 0.18267437 0.39652968 0.22243834 -10.255525 0 1027700 -10.255528 -10.255528 -0.16766096 -0.30577408 -0.094912573 -0.10229622 -10.255528 0 1027800 -10.255528 -10.255528 0.0073283179 0.00066711349 0.027644564 -0.0063267242 -10.255528 0 1027900 -10.255528 -10.255528 0.0082066561 -0.0094812202 0.0044484771 0.029652712 -10.255528 0 1028000 -10.255528 -10.255528 0.00032603585 -0.00056783357 0.00094790055 0.00059804057 -10.255528 0 1028033 -10.255528 -10.255528 -0.0002796193 0.0013666019 -0.0015635503 -0.00064190951 -10.255528 0 Loop time of 10.2068 on 1 procs for 489 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.255435698 -10.2555276806 -10.2555276806 Force two-norm initial, final = 0.0399884 6.05257e-06 Force max component initial, final = 0.0356711 4.08717e-06 Final line search alpha, max atom move = 1 4.08717e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9852 | 9.9852 | 9.9852 | 0.0 | 97.83 Neigh | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.22 Comm | 0.052496 | 0.052496 | 0.052496 | 0.0 | 0.51 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.01 Other | | 0.1457 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139549 ave 139549 max 139549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139549 Ave neighs/atom = 1203.01 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 : 1028033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028033 -10.253792 -10.253792 3.436642 -2.2259421 3.3019385 9.2339295 -10.253792 0 1028100 -10.253835 -10.253835 -0.031473415 -0.0011934842 -0.14438391 0.051157148 -10.253835 0 1028200 -10.253835 -10.253835 0.020875716 0.07311562 0.00588971 -0.016378182 -10.253835 0 1028300 -10.253835 -10.253835 0.0086472225 0.005438618 0.011933201 0.0085698485 -10.253835 0 1028388 -10.253835 -10.253835 -1.0878322e-06 -3.2513448e-05 -1.2904671e-05 4.2154623e-05 -10.253835 0 Loop time of 7.33906 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2537922376 -10.2538349484 -10.2538349484 Force two-norm initial, final = 0.0268469 6.70293e-07 Force max component initial, final = 0.0241386 1.64253e-07 Final line search alpha, max atom move = 0.5 8.21265e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.177 | 7.177 | 7.177 | 0.0 | 97.79 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 0.26 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 0.51 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.01 Other | | 0.105 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028388 -10.25301 -10.25301 1.6239917 -1.0491958 1.5435531 4.3776177 -10.25301 0 1028400 -10.253019 -10.253019 -0.1128929 -0.10070212 -0.37995933 0.14198275 -10.253019 0 1028500 -10.25302 -10.25302 -0.099699017 -0.020961654 0.018904925 -0.29704032 -10.25302 0 1028600 -10.253021 -10.253021 -0.0118216 -0.071994509 0.015823243 0.020706468 -10.253021 0 1028700 -10.253021 -10.253021 -0.018241197 0.016893231 -0.045576446 -0.026040376 -10.253021 0 1028800 -10.253021 -10.253021 -0.0037615629 -0.0032239268 -0.0051938577 -0.0028669042 -10.253021 0 1028900 -10.253021 -10.253021 -0.00041218796 1.1956754e-06 -0.00030479307 -0.00093296648 -10.253021 0 1028968 -10.253021 -10.253021 0.00051360718 0.00084814378 0.00031176773 0.00038091002 -10.253021 0 Loop time of 12.5005 on 1 procs for 580 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 = -10.2530101968 -10.2530207718 -10.2530207718 Force two-norm initial, final = 0.0127306 2.58105e-06 Force max component initial, final = 0.011445 2.21757e-06 Final line search alpha, max atom move = 1 2.21757e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.247 | 12.247 | 12.247 | 0.0 | 97.97 Neigh | 0.007694 | 0.007694 | 0.007694 | 0.0 | 0.06 Comm | 0.059059 | 0.059059 | 0.059059 | 0.0 | 0.47 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.1861 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139509 ave 139509 max 139509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139509 Ave neighs/atom = 1202.66 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028968 -10.25311 -10.25311 -0.16200292 0.1181611 -0.14543303 -0.45873684 -10.25311 0 1029000 -10.253111 -10.253111 -0.036065071 0.085792684 0.021675987 -0.21566388 -10.253111 0 1029100 -10.253111 -10.253111 -0.029471611 -0.025624643 -0.10956856 0.046778373 -10.253111 0 1029200 -10.253111 -10.253111 -0.01128664 -0.011569367 -0.0030609563 -0.019229597 -10.253111 0 1029300 -10.253111 -10.253111 -0.00011841681 -0.00098346932 8.5350737e-05 0.00054286816 -10.253111 0 1029334 -10.253111 -10.253111 -7.6885197e-07 2.2964854e-05 -1.0542558e-05 -1.4728852e-05 -10.253111 0 Loop time of 7.026 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.253110034 -10.2531110858 -10.2531110858 Force two-norm initial, final = 0.00154431 5.89035e-07 Force max component initial, final = 0.0011994 1.45697e-07 Final line search alpha, max atom move = 0.5 7.28484e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8889 | 6.8889 | 6.8889 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 0.51 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.01 Other | | 0.1003 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139552 ave 139552 max 139552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139552 Ave neighs/atom = 1203.03 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029334 -10.254089 -10.254089 -1.9041182 1.2608128 -1.7889684 -5.1841989 -10.254089 0 1029400 -10.254103 -10.254103 0.029731223 0.035675365 0.029362563 0.024155742 -10.254103 0 1029500 -10.254103 -10.254103 0.0058796625 0.035859444 -0.009546734 -0.0086737224 -10.254103 0 1029600 -10.254103 -10.254103 0.026920109 0.021335453 0.036335128 0.023089747 -10.254103 0 1029700 -10.254103 -10.254103 -0.0051643186 -0.00095521492 0.0003138771 -0.014851618 -10.254103 0 1029800 -10.254103 -10.254103 0.00064445156 0.00049690577 -0.0022237949 0.0036602438 -10.254103 0 1029900 -10.254103 -10.254103 4.9729949e-05 0.00056035961 -0.00017767108 -0.00023349868 -10.254103 0 1030000 -10.254103 -10.254103 -0.00030417986 5.7758027e-05 -0.0010584317 8.8134113e-05 -10.254103 0 1030040 -10.254103 -10.254103 -2.7655434e-06 -2.2010308e-06 -3.6776305e-06 -2.4179689e-06 -10.254103 0 Loop time of 13.3256 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2540886374 -10.2541034809 -10.2541034809 Force two-norm initial, final = 0.0150417 3.25916e-07 Force max component initial, final = 0.0135544 7.0785e-08 Final line search alpha, max atom move = 0.5 3.53925e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 97.98 Neigh | 0.0075169 | 0.0075169 | 0.0075169 | 0.0 | 0.06 Comm | 0.068957 | 0.068957 | 0.068957 | 0.0 | 0.52 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.01 Other | | 0.191 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139603 ave 139603 max 139603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139603 Ave neighs/atom = 1203.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030040 -10.255916 -10.255916 -3.5129258 2.4525959 -3.3953765 -9.5959969 -10.255916 0 1030100 -10.255964 -10.255964 -0.98715923 -0.81073941 -0.96609359 -1.1846447 -10.255964 0 1030200 -10.255965 -10.255965 -0.10606624 -0.10962525 -0.13426168 -0.074311801 -10.255965 0 1030300 -10.255965 -10.255965 -0.032849247 -0.071888158 -0.025638101 -0.0010214834 -10.255965 0 1030400 -10.255965 -10.255965 -0.0047031154 -0.012110176 0.0037231988 -0.0057223691 -10.255965 0 1030500 -10.255965 -10.255965 -3.2730391e-05 1.626033e-05 -4.4220212e-05 -7.0231291e-05 -10.255965 0 1030563 -10.255965 -10.255965 -6.102332e-07 -1.6515917e-06 -2.7818464e-06 2.6027385e-06 -10.255965 0 Loop time of 9.11651 on 1 procs for 523 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2559159189 -10.2559652726 -10.2559652726 Force two-norm initial, final = 0.0279535 1.25354e-08 Force max component initial, final = 0.0250876 7.27204e-09 Final line search alpha, max atom move = 0.5 3.63602e-09 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9131 | 8.9131 | 8.9131 | 0.0 | 97.77 Neigh | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.24 Comm | 0.049401 | 0.049401 | 0.049401 | 0.0 | 0.54 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.01 Other | | 0.1317 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139549 ave 139549 max 139549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139549 Ave neighs/atom = 1203.01 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 : 1030563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030563 -10.258518 -10.258518 -4.9884597 3.5153018 -4.997361 -13.48332 -10.258518 0 1030600 -10.258612 -10.258612 0.20970075 0.98362149 0.47333219 -0.82785144 -10.258612 0 1030700 -10.258616 -10.258616 -0.03572014 0.022390472 -0.019821456 -0.10972943 -10.258616 0 1030800 -10.258616 -10.258616 0.0077074857 0.043828203 0.043562626 -0.064268372 -10.258616 0 1030900 -10.258616 -10.258616 0.022241904 0.045157739 0.054343145 -0.032775171 -10.258616 0 1031000 -10.258616 -10.258616 0.00012349588 -0.00053594943 0.00040538573 0.00050105134 -10.258616 0 1031100 -10.258616 -10.258616 0.00033061247 0.0013793276 0.00016909145 -0.00055658169 -10.258616 0 1031200 -10.258616 -10.258616 -1.0365004e-06 -1.4306233e-06 -1.2538031e-06 -4.2507486e-07 -10.258616 0 1031300 -10.258616 -10.258616 -5.8384198e-08 -2.8927173e-07 1.9722787e-07 -8.3108733e-08 -10.258616 0 1031379 -10.258616 -10.258616 -5.9135327e-09 -5.4497894e-09 4.2563064e-10 -1.2716439e-08 -10.258616 0 Loop time of 17.4561 on 1 procs for 816 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2585180747 -10.2586160156 -10.2586160156 Force two-norm initial, final = 0.0395003 6.10185e-11 Force max component initial, final = 0.0352461 3.32424e-11 Final line search alpha, max atom move = 0.5 1.66212e-11 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 97.90 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.15 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.61 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.2326 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139531 ave 139531 max 139531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139531 Ave neighs/atom = 1202.85 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 : 1031379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031379 -10.261748 -10.261748 -6.0607532 4.7459866 -6.5421309 -16.386115 -10.261748 0 1031400 -10.261873 -10.261873 -0.32931329 0.62201098 -1.2921514 -0.31779949 -10.261873 0 1031500 -10.261895 -10.261895 -0.035726696 -0.058583388 -0.0063370305 -0.042259669 -10.261895 0 1031600 -10.261896 -10.261896 -0.017182931 -0.033391216 -0.010039189 -0.0081183875 -10.261896 0 1031700 -10.261896 -10.261896 -0.00019640804 0.00066070129 -0.0013640586 0.00011413318 -10.261896 0 1031800 -10.261896 -10.261896 0.00036019653 0.00046227858 9.5611977e-05 0.00052269903 -10.261896 0 1031900 -10.261896 -10.261896 1.3526017e-05 2.2876428e-05 -3.9981823e-06 2.1699805e-05 -10.261896 0 1032000 -10.261896 -10.261896 2.7643196e-05 -8.7859086e-06 4.1421157e-05 5.0294339e-05 -10.261896 0 1032100 -10.261896 -10.261896 8.1785396e-06 -4.9604135e-06 1.3376868e-05 1.6119165e-05 -10.261896 0 1032200 -10.261896 -10.261896 1.380757e-06 4.5571502e-07 4.4596166e-07 3.2405944e-06 -10.261896 0 1032300 -10.261896 -10.261896 2.5326343e-07 1.8336923e-07 2.0731119e-07 3.6910986e-07 -10.261896 0 1032379 -10.261896 -10.261896 -4.5983308e-08 -4.472948e-08 -4.7467299e-08 -4.5753143e-08 -10.261896 0 Loop time of 26.5149 on 1 procs for 1000 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 = -10.2617479094 -10.2618955371 -10.2618955371 Force two-norm initial, final = 0.0487254 2.14951e-10 Force max component initial, final = 0.0428264 1.2404e-10 Final line search alpha, max atom move = 1 1.2404e-10 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.954 | 25.954 | 25.954 | 0.0 | 97.88 Neigh | 0.063474 | 0.063474 | 0.063474 | 0.0 | 0.24 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.49 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 0.3656 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139572 ave 139572 max 139572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139572 Ave neighs/atom = 1203.21 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032379 -10.265333 -10.265333 -6.6013964 6.0154166 -7.98336 -17.836246 -10.265333 0 1032400 -10.265487 -10.265487 0.58766208 -1.1276962 2.8603168 0.030365661 -10.265487 0 1032500 -10.265511 -10.265511 -0.070136199 0.13709886 -0.20914911 -0.13835834 -10.265511 0 1032600 -10.265511 -10.265511 -0.042440418 -0.075138103 -0.095599419 0.043416269 -10.265511 0 1032700 -10.265511 -10.265511 -0.0038630539 -0.012107532 -0.00025194107 0.00077031144 -10.265511 0 1032800 -10.265511 -10.265511 0.00072000743 0.0022050227 0.00023054269 -0.0002755431 -10.265511 0 1032900 -10.265511 -10.265511 -4.3749405e-06 -2.2254397e-06 -1.0029861e-05 -8.6952044e-07 -10.265511 0 1033000 -10.265511 -10.265511 8.9913047e-09 1.9704708e-08 -8.027639e-09 1.5296845e-08 -10.265511 0 1033100 -10.265511 -10.265511 2.7361162e-09 -4.6019991e-10 3.185772e-09 5.4827765e-09 -10.265511 0 1033161 -10.265511 -10.265511 -4.2322662e-14 5.4193641e-10 -4.8778431e-11 -4.9328494e-10 -10.265511 0 Loop time of 26.1388 on 1 procs for 782 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 = -10.2653332183 -10.2655111869 -10.2655111869 Force two-norm initial, final = 0.0544674 2.1363e-12 Force max component initial, final = 0.0466062 1.41554e-12 Final line search alpha, max atom move = 1 1.41554e-12 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.647 | 25.647 | 25.647 | 0.0 | 98.12 Neigh | 0.052308 | 0.052308 | 0.052308 | 0.0 | 0.20 Comm | 0.098885 | 0.098885 | 0.098885 | 0.0 | 0.38 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.013602 | 0.013602 | 0.013602 | 0.0 | 0.05 Other | | 0.3267 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139565 ave 139565 max 139565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139565 Ave neighs/atom = 1203.15 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033161 -10.268805 -10.268805 -6.271055 7.3482206 -9.204845 -16.956541 -10.268805 0 1033200 -10.268958 -10.268958 -1.5729427 -2.965104 0.93556531 -2.6892894 -10.268958 0 1033300 -10.268968 -10.268968 -0.0020812235 0.082791508 0.12511977 -0.21415495 -10.268968 0 1033400 -10.268968 -10.268968 0.049665425 -0.05104009 0.067975357 0.13206101 -10.268968 0 1033500 -10.268969 -10.268969 -0.0094907998 -0.0095740958 0.063087715 -0.081986019 -10.268969 0 1033600 -10.268969 -10.268969 0.0092978397 0.014075972 -0.01207874 0.025896287 -10.268969 0 1033700 -10.268969 -10.268969 0.010610814 0.023395537 0.01929527 -0.010858366 -10.268969 0 1033800 -10.268969 -10.268969 -0.00042763212 0.00032155123 -0.00082762189 -0.00077682569 -10.268969 0 1033900 -10.268969 -10.268969 2.3947907e-05 6.006451e-05 -4.2107322e-05 5.3886532e-05 -10.268969 0 1034000 -10.268969 -10.268969 -1.7595911e-06 -2.7103189e-06 -5.1211236e-06 2.552669e-06 -10.268969 0 1034062 -10.268969 -10.268969 -3.1712583e-08 1.4503838e-08 -1.1577505e-07 6.1334637e-09 -10.268969 0 Loop time of 26.4587 on 1 procs for 901 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2688049108 -10.2689692457 -10.2689692457 Force two-norm initial, final = 0.0548816 4.52831e-10 Force max component initial, final = 0.0442972 3.02428e-10 Final line search alpha, max atom move = 0.5 1.51214e-10 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.961 | 25.961 | 25.961 | 0.0 | 98.12 Neigh | 0.036394 | 0.036394 | 0.036394 | 0.0 | 0.14 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.62 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.01 Other | | 0.2962 | | | 1.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139586 ave 139586 max 139586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139586 Ave neighs/atom = 1203.33 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 : 1034062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034062 -10.271441 -10.271441 -4.657856 8.7255533 -10.02412 -12.675002 -10.271441 0 1034100 -10.27153 -10.27153 0.51685633 1.5069773 0.46744709 -0.42385536 -10.27153 0 1034200 -10.271537 -10.271537 -0.32731001 -0.60991525 -0.11175107 -0.26026373 -10.271537 0 1034300 -10.271538 -10.271538 0.028566257 -0.050897114 0.13504014 0.0015557475 -10.271538 0 1034400 -10.271538 -10.271538 0.05282577 0.12698391 -0.034804573 0.066297977 -10.271538 0 1034500 -10.271538 -10.271538 -0.010975634 -0.013718938 -0.019018438 -0.00018952634 -10.271538 0 1034600 -10.271538 -10.271538 0.049640885 0.063751475 0.043933085 0.041238094 -10.271538 0 1034700 -10.271538 -10.271538 -0.0022070959 -0.00041472469 0.015059585 -0.021266148 -10.271538 0 1034800 -10.271538 -10.271538 -0.00018125715 0.00025970174 2.4432594e-05 -0.00082790578 -10.271538 0 1034900 -10.271538 -10.271538 0.00060058457 0.00056708947 0.00042610584 0.00080855841 -10.271538 0 1035000 -10.271538 -10.271538 -1.8135098e-05 -2.6825308e-05 -2.7943214e-05 3.6322742e-07 -10.271538 0 1035100 -10.271538 -10.271538 1.1871426e-08 4.6617666e-07 3.3358486e-07 -7.6414724e-07 -10.271538 0 1035102 -10.271538 -10.271538 -1.4225209e-07 -8.2113299e-07 -1.70067e-06 2.0950468e-06 -10.271538 0 Loop time of 32.0524 on 1 procs for 1040 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 = -10.2714413931 -10.2715381954 -10.2715381954 Force two-norm initial, final = 0.04858 7.38465e-09 Force max component initial, final = 0.0331049 5.47218e-09 Final line search alpha, max atom move = 1 5.47218e-09 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.315 | 31.315 | 31.315 | 0.0 | 97.70 Neigh | 0.036767 | 0.036767 | 0.036767 | 0.0 | 0.11 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.52 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.017397 | 0.017397 | 0.017397 | 0.0 | 0.05 Other | | 0.5149 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139343 ave 139343 max 139343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139343 Ave neighs/atom = 1201.23 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 : 1035102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035102 -10.272306 -10.272306 -1.4201123 9.9241937 -10.185648 -3.9988826 -10.272306 0 1035200 -10.272326 -10.272326 0.093492768 0.17903878 -0.15481665 0.25625617 -10.272326 0 1035300 -10.272327 -10.272327 -0.10835093 -0.11057229 -0.11591656 -0.098563943 -10.272327 0 1035400 -10.272327 -10.272327 0.055438775 0.024828202 0.17327449 -0.031786372 -10.272327 0 1035500 -10.272327 -10.272327 0.0013909315 0.00088321386 0.00095761494 0.0023319658 -10.272327 0 1035600 -10.272327 -10.272327 0.0005982637 0.0015343138 0.00022612134 3.4356014e-05 -10.272327 0 1035700 -10.272327 -10.272327 5.5777245e-05 9.8493299e-05 0.00025491765 -0.00018607922 -10.272327 0 1035738 -10.272327 -10.272327 0.00041546956 0.00038596435 0.00033007139 0.00053037295 -10.272327 0 Loop time of 17.2028 on 1 procs for 636 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 = -10.2723057575 -10.2723266706 -10.2723266706 Force two-norm initial, final = 0.0386988 2.26476e-06 Force max component initial, final = 0.0265989 1.38505e-06 Final line search alpha, max atom move = 1 1.38505e-06 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 98.20 Neigh | 0.009949 | 0.009949 | 0.009949 | 0.0 | 0.06 Comm | 0.063185 | 0.063185 | 0.063185 | 0.0 | 0.37 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.01 Other | | 0.2347 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139431 ave 139431 max 139431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139431 Ave neighs/atom = 1201.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035738 -10.270523 -10.270523 3.4209887 10.585701 -9.4093048 9.0865698 -10.270523 0 1035800 -10.270578 -10.270578 0.25710908 0.19228494 0.53676546 0.042276833 -10.270578 0 1035900 -10.270579 -10.270579 0.14190835 -0.13220429 0.17428911 0.38364021 -10.270579 0 1036000 -10.27058 -10.27058 -0.22686694 -0.24996639 -0.06550418 -0.36513026 -10.27058 0 1036100 -10.27058 -10.27058 -0.00039696621 -0.046622662 0.044659474 0.00077228995 -10.27058 0 1036200 -10.27058 -10.27058 0.011465797 0.0078476734 0.014376663 0.012173055 -10.27058 0 1036300 -10.27058 -10.27058 0.00026298281 -0.0003606626 0.00033035363 0.00081925739 -10.27058 0 1036400 -10.27058 -10.27058 -4.3260241e-06 -3.1715971e-05 -1.3426766e-05 3.2164665e-05 -10.27058 0 1036442 -10.27058 -10.27058 1.5868516e-08 -1.5912324e-07 1.9150556e-07 1.5223232e-08 -10.27058 0 Loop time of 20.9908 on 1 procs for 704 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2705227765 -10.2705802636 -10.2705802636 Force two-norm initial, final = 0.0443569 1.25801e-09 Force max component initial, final = 0.0276424 5.00255e-10 Final line search alpha, max atom move = 0.5 2.50127e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 98.13 Neigh | 0.0092573 | 0.0092573 | 0.0092573 | 0.0 | 0.04 Comm | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.75 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.01 Other | | 0.2244 | | | 1.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036442 -10.265785 -10.265785 8.9832346 10.236849 -7.8423047 24.55516 -10.265785 0 1036500 -10.266082 -10.266082 0.084127415 0.18769449 -0.070674443 0.1353622 -10.266082 0 1036600 -10.266089 -10.266089 -0.17981394 -0.086056778 -0.39654234 -0.056842719 -10.266089 0 1036700 -10.26609 -10.26609 0.018881406 -0.28441845 0.11290565 0.22815702 -10.26609 0 1036800 -10.266092 -10.266092 0.10268228 -0.33765675 0.13142953 0.51427406 -10.266092 0 1036900 -10.266093 -10.266093 0.10884833 0.12046224 0.11707776 0.089004982 -10.266093 0 1037000 -10.266093 -10.266093 0.0047210148 -0.0083094284 0.0027621206 0.019710352 -10.266093 0 1037100 -10.266093 -10.266093 -0.011340345 -0.018197386 -0.01564315 -0.00018049768 -10.266093 0 1037200 -10.266093 -10.266093 0.00064303973 0.00034337342 0.0009832303 0.00060251546 -10.266093 0 1037241 -10.266093 -10.266093 -0.00014642813 0.00038442429 -0.00099536271 0.00017165403 -10.266093 0 Loop time of 20.7924 on 1 procs for 799 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2657849436 -10.2660931794 -10.2660931794 Force two-norm initial, final = 0.0739815 2.83201e-06 Force max component initial, final = 0.0641277 2.60071e-06 Final line search alpha, max atom move = 1 2.60071e-06 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.361 | 20.361 | 20.361 | 0.0 | 97.93 Neigh | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.24 Comm | 0.093607 | 0.093607 | 0.093607 | 0.0 | 0.45 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.01 Other | | 0.2872 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139345 ave 139345 max 139345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139345 Ave neighs/atom = 1201.25 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 : 1037241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037241 -10.258661 -10.258661 13.924029 8.7287972 -5.8040237 38.847313 -10.258661 0 1037300 -10.259344 -10.259344 -3.9044822 -3.4285556 -4.5241464 -3.7607446 -10.259344 0 1037400 -10.259364 -10.259364 -0.055839113 -0.02524416 -0.032146257 -0.11012692 -10.259364 0 1037500 -10.259365 -10.259365 -0.026601216 -0.011374202 -0.046418093 -0.022011353 -10.259365 0 1037600 -10.259365 -10.259365 -0.00058458025 0.0035988361 0.0041452438 -0.0094978207 -10.259365 0 1037700 -10.259365 -10.259365 0.0050075886 -0.0071978353 0.026852997 -0.0046323956 -10.259365 0 1037800 -10.259365 -10.259365 -0.00038379809 -4.7527194e-05 -0.0005860391 -0.00051782797 -10.259365 0 1037900 -10.259365 -10.259365 -0.00014474639 -0.00012756426 -0.00033422773 2.7552827e-05 -10.259365 0 1037947 -10.259365 -10.259365 -2.0196135e-08 -1.1068704e-08 -2.3976025e-08 -2.5543676e-08 -10.259365 0 Loop time of 20.0111 on 1 procs for 706 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2586608771 -10.2593645907 -10.2593645907 Force two-norm initial, final = 0.107673 6.26735e-09 Force max component initial, final = 0.101481 1.53561e-09 Final line search alpha, max atom move = 0.5 7.67803e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 98.00 Neigh | 0.046888 | 0.046888 | 0.046888 | 0.0 | 0.23 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.57 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.2368 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139286 ave 139286 max 139286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139286 Ave neighs/atom = 1200.74 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037947 -10.25027 -10.25027 17.159895 6.4485534 -3.8324025 48.863535 -10.25027 0 1038000 -10.251294 -10.251294 -0.77364639 -0.36039569 -1.663108 -0.2974355 -10.251294 0 1038100 -10.251311 -10.251311 0.044047448 0.53972711 -0.21799519 -0.18958958 -10.251311 0 1038200 -10.251313 -10.251313 -0.33992373 -0.47840498 0.018073447 -0.55943965 -10.251313 0 1038300 -10.251315 -10.251315 0.30029563 0.20540238 -0.26897047 0.96445497 -10.251315 0 1038400 -10.251316 -10.251316 -0.0099772299 0.016494221 -0.0017845644 -0.044641346 -10.251316 0 1038500 -10.251316 -10.251316 -0.0030838186 -0.0035023691 -0.0066947467 0.00094566004 -10.251316 0 1038600 -10.251316 -10.251316 0.00016656347 0.00024099464 0.00020552751 5.3168257e-05 -10.251316 0 1038654 -10.251316 -10.251316 2.4331772e-08 4.379049e-07 -2.7694402e-07 -8.7965564e-08 -10.251316 0 Loop time of 21.9784 on 1 procs for 707 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2502698853 -10.2513159517 -10.2513159517 Force two-norm initial, final = 0.132388 2.00984e-08 Force max component initial, final = 0.127702 3.62301e-09 Final line search alpha, max atom move = 0.5 1.8115e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.392 | 21.392 | 21.392 | 0.0 | 97.33 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.48 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.53 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.3618 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139198 ave 139198 max 139198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139198 Ave neighs/atom = 1199.98 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 : 1038654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038654 -10.241657 -10.241657 18.405999 3.9490928 -2.2976829 53.566586 -10.241657 0 1038700 -10.242791 -10.242791 -0.71181171 -1.8496217 -0.18500904 -0.10080442 -10.242791 0 1038800 -10.24286 -10.24286 0.045134756 0.04080031 0.0020718134 0.092532144 -10.24286 0 1038900 -10.24286 -10.24286 0.097916653 0.039544365 0.17411946 0.080086138 -10.24286 0 1039000 -10.24286 -10.24286 0.0070977312 0.013583422 -0.010152721 0.017862493 -10.24286 0 1039100 -10.24286 -10.24286 0.0052081744 0.01057009 -0.0018246799 0.0068791131 -10.24286 0 1039200 -10.24286 -10.24286 -4.0913873e-05 0.00080025244 -0.00086179946 -6.1194599e-05 -10.24286 0 1039300 -10.24286 -10.24286 -3.9249473e-07 1.3691764e-06 -1.4901259e-06 -1.0565347e-06 -10.24286 0 1039400 -10.24286 -10.24286 2.3281942e-08 7.1773373e-06 -4.7640483e-06 -2.3434432e-06 -10.24286 0 1039500 -10.24286 -10.24286 2.7101036e-07 1.0355783e-06 -2.2993879e-07 7.3915817e-09 -10.24286 0 1039531 -10.24286 -10.24286 -3.2632584e-07 -4.8958768e-07 -1.8522385e-07 -3.0416598e-07 -10.24286 0 Loop time of 30.2075 on 1 procs for 877 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2416566301 -10.2428603888 -10.2428603888 Force two-norm initial, final = 0.143982 1.59334e-09 Force max component initial, final = 0.14007 1.28114e-09 Final line search alpha, max atom move = 1 1.28114e-09 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 97.53 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 0.38 Comm | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.69 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.00 Other | | 0.4224 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139137 ave 139137 max 139137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139137 Ave neighs/atom = 1199.46 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 : 1039531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039531 -10.233483 -10.233483 18.073427 1.7411357 -1.2468633 53.72601 -10.233483 0 1039600 -10.234611 -10.234611 -0.23968554 -0.085298799 0.59501161 -1.2287694 -10.234611 0 1039700 -10.234662 -10.234662 -0.0066678919 -0.44973632 0.20420492 0.22552772 -10.234662 0 1039800 -10.234662 -10.234662 0.035346771 -0.015043844 -0.078484681 0.19956884 -10.234662 0 1039900 -10.234663 -10.234663 0.073549262 0.1194363 0.05990498 0.04130651 -10.234663 0 1040000 -10.234663 -10.234663 0.024043983 -0.0053840405 0.0042722996 0.073243691 -10.234663 0 1040100 -10.234663 -10.234663 -1.3048577e-05 -0.0015753501 -0.00060226973 0.0021384741 -10.234663 0 1040200 -10.234663 -10.234663 -0.00014751792 -9.3753521e-05 -0.00036169411 1.2893861e-05 -10.234663 0 1040237 -10.234663 -10.234663 -4.4451e-08 5.8742602e-09 -1.306653e-07 -8.5619635e-09 -10.234663 0 Loop time of 21.0055 on 1 procs for 706 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2334833743 -10.234663037 -10.234663037 Force two-norm initial, final = 0.143991 2.66051e-08 Force max component initial, final = 0.140572 5.69206e-09 Final line search alpha, max atom move = 0.5 2.84603e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.434 | 20.434 | 20.434 | 0.0 | 97.28 Neigh | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.88 Comm | 0.091815 | 0.091815 | 0.091815 | 0.0 | 0.44 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.01 Other | | 0.2922 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 1040237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040237 -10.226074 -10.226074 16.770802 0.096919349 -0.58817397 50.803662 -10.226074 0 1040300 -10.227095 -10.227095 0.15747916 3.2002595 -2.1853406 -0.5424814 -10.227095 0 1040400 -10.227115 -10.227115 0.062803417 -0.16188205 -0.086862004 0.43715431 -10.227115 0 1040500 -10.227116 -10.227116 -0.048899144 -0.077233538 -0.019393482 -0.050070411 -10.227116 0 1040600 -10.227116 -10.227116 -0.029163234 0.041213541 -0.090312704 -0.038390539 -10.227116 0 1040700 -10.227116 -10.227116 0.001229646 0.0012492917 0.0017587699 0.00068087653 -10.227116 0 1040800 -10.227116 -10.227116 -0.00014890579 1.8917681e-05 0.00059481113 -0.0010604462 -10.227116 0 1040900 -10.227116 -10.227116 -5.9558871e-06 -1.4509295e-05 -7.6393393e-06 4.2809729e-06 -10.227116 0 1040943 -10.227116 -10.227116 -1.8588924e-09 -1.3086795e-08 -3.5949933e-08 4.3460051e-08 -10.227116 0 Loop time of 23.4267 on 1 procs for 706 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.226074324 -10.2271157908 -10.2271157908 Force two-norm initial, final = 0.136048 4.28639e-09 Force max component initial, final = 0.133009 9.5844e-10 Final line search alpha, max atom move = 0.5 4.7922e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.967 | 22.967 | 22.967 | 0.0 | 98.04 Neigh | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.28 Comm | 0.099084 | 0.099084 | 0.099084 | 0.0 | 0.42 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.00 Other | | 0.293 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 1040943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040943 -10.219553 -10.219553 14.956466 -1.0354997 -0.2012974 46.106195 -10.219553 0 1041000 -10.220366 -10.220366 0.074060972 -1.406444 -0.48659009 2.115217 -10.220366 0 1041100 -10.220407 -10.220407 -0.046103732 0.22064177 -0.28089725 -0.078055718 -10.220407 0 1041200 -10.220408 -10.220408 0.0072988575 0.002348971 0.067172435 -0.047624834 -10.220408 0 1041300 -10.220408 -10.220408 -0.0012490106 -0.0073817619 -0.0045385906 0.0081733208 -10.220408 0 1041400 -10.220408 -10.220408 0.00012897784 0.00024315222 0.00030734322 -0.00016356191 -10.220408 0 1041500 -10.220408 -10.220408 6.9389802e-07 -4.0890482e-06 7.1464741e-07 5.4560949e-06 -10.220408 0 1041600 -10.220408 -10.220408 -1.3472437e-06 1.7133821e-06 -5.8269549e-06 7.1841478e-08 -10.220408 0 1041653 -10.220408 -10.220408 4.0669798e-10 -2.907621e-08 1.8826711e-08 1.1469593e-08 -10.220408 0 Loop time of 23.0469 on 1 procs for 710 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2195527679 -10.2204076952 -10.2204076952 Force two-norm initial, final = 0.123482 1.07945e-10 Force max component initial, final = 0.120784 7.62203e-11 Final line search alpha, max atom move = 0.5 3.81101e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 97.63 Neigh | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.46 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.51 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.01 Other | | 0.3211 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138846 ave 138846 max 138846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138846 Ave neighs/atom = 1196.95 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 : 1041653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041653 -10.221169 -10.221169 -1.5424544 -0.3850988 0.53355701 -4.7758214 -10.221169 0 1041700 -10.221179 -10.221179 0.17800951 0.23338772 -0.041621609 0.34226243 -10.221179 0 1041800 -10.22118 -10.22118 0.14634115 0.23423362 -0.065498081 0.27028792 -10.22118 0 1041900 -10.22118 -10.22118 0.018621082 0.07694526 -0.0098026649 -0.01127935 -10.22118 0 1042000 -10.22118 -10.22118 -0.01905989 -0.025519719 0.005967777 -0.037627729 -10.22118 0 1042100 -10.22118 -10.22118 -0.0019787108 0.0022190558 -6.6703093e-05 -0.0080884852 -10.22118 0 1042125 -10.22118 -10.22118 0.0017609635 0.00092105665 0.0038915325 0.0004703014 -10.22118 0 Loop time of 12.9183 on 1 procs for 472 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 = -10.2211690397 -10.221179711 -10.221179711 Force two-norm initial, final = 0.0129014 1.06862e-05 Force max component initial, final = 0.0125182 1.01996e-05 Final line search alpha, max atom move = 1 1.01996e-05 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 98.13 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.03 Comm | 0.061497 | 0.061497 | 0.061497 | 0.0 | 0.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1754 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 1197.32 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042125 -10.214711 -10.214711 12.952253 -1.694685 0.12613931 40.425304 -10.214711 0 1042200 -10.215362 -10.215362 -0.90838285 -0.48416192 -0.96079577 -1.2801909 -10.215362 0 1042300 -10.215367 -10.215367 0.10318554 0.41384293 -0.01145276 -0.092833559 -10.215367 0 1042400 -10.215368 -10.215368 0.097412657 -0.12890993 0.048509895 0.372638 -10.215368 0 1042500 -10.215371 -10.215371 -0.037926 -0.084692076 -0.031343871 0.0022579475 -10.215371 0 1042600 -10.215372 -10.215372 0.038391678 0.05564848 0.054371177 0.0051553757 -10.215372 0 1042700 -10.215372 -10.215372 -0.0026126785 -0.0046708048 -0.016911053 0.013743822 -10.215372 0 1042800 -10.215372 -10.215372 6.7483864e-05 -0.00025673864 0.001677386 -0.0012181957 -10.215372 0 1042900 -10.215372 -10.215372 0.00045410142 0.00040226325 0.0013195021 -0.00035946106 -10.215372 0 1043000 -10.215372 -10.215372 0.00012872224 0.00019459949 4.5291671e-05 0.00014627556 -10.215372 0 1043100 -10.215372 -10.215372 0.000142018 0.00015906038 0.0001918186 7.5175028e-05 -10.215372 0 1043182 -10.215372 -10.215372 -3.6546553e-09 2.6251149e-07 -3.488163e-07 7.5340843e-08 -10.215372 0 Loop time of 31.9169 on 1 procs for 1057 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2147108938 -10.2153716947 -10.2153716947 Force two-norm initial, final = 0.108328 1.44749e-08 Force max component initial, final = 0.105955 2.86678e-09 Final line search alpha, max atom move = 0.5 1.43339e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.176 | 31.176 | 31.176 | 0.0 | 97.68 Neigh | 0.074692 | 0.074692 | 0.074692 | 0.0 | 0.23 Comm | 0.18928 | 0.18928 | 0.18928 | 0.0 | 0.59 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 0.4745 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043182 -10.209968 -10.209968 10.955715 -1.9728256 0.19631207 34.643658 -10.209968 0 1043200 -10.210382 -10.210382 0.4364521 0.61944787 0.048004721 0.64190373 -10.210382 0 1043300 -10.210456 -10.210456 0.029024674 -0.48213851 0.33687775 0.23233479 -10.210456 0 1043400 -10.210456 -10.210456 0.019823343 -0.052979004 0.077491755 0.034957277 -10.210456 0 1043500 -10.210456 -10.210456 0.0013294815 0.0020054261 0.00058433726 0.0013986811 -10.210456 0 1043600 -10.210456 -10.210456 -0.0040886397 -0.0046616648 -0.0046539677 -0.0029502866 -10.210456 0 1043700 -10.210456 -10.210456 0.00026522625 -0.00039319018 -0.00045093367 0.0016398026 -10.210456 0 1043705 -10.210456 -10.210456 0.00046500542 0.00076006886 0.00062862324 6.3241457e-06 -10.210456 0 Loop time of 14.8101 on 1 procs for 523 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 = -10.2099680042 -10.2104563149 -10.2104563149 Force two-norm initial, final = 0.0929005 2.90487e-06 Force max component initial, final = 0.0908471 1.99415e-06 Final line search alpha, max atom move = 1 1.99415e-06 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 98.13 Neigh | 0.043079 | 0.043079 | 0.043079 | 0.0 | 0.29 Comm | 0.083535 | 0.083535 | 0.083535 | 0.0 | 0.56 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.01 Other | | 0.1488 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 1197.94 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 : 1043705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043705 -10.206064 -10.206064 9.0007006 -1.9701524 0.19714779 28.775107 -10.206064 0 1043800 -10.206402 -10.206402 0.13044106 -0.18610286 0.3231878 0.25423824 -10.206402 0 1043900 -10.206405 -10.206405 -0.03549395 -0.077444823 -0.041664885 0.012627857 -10.206405 0 1044000 -10.206405 -10.206405 0.0020567599 0.0056437666 -0.008920401 0.0094469141 -10.206405 0 1044100 -10.206405 -10.206405 0.0047303382 0.0049065653 0.0044560498 0.0048283994 -10.206405 0 1044200 -10.206405 -10.206405 3.9128464e-06 -0.00018562739 0.00012832303 6.9042899e-05 -10.206405 0 1044284 -10.206405 -10.206405 4.8398897e-07 -2.4257238e-07 4.7122284e-07 1.2233165e-06 -10.206405 0 Loop time of 16.8181 on 1 procs for 579 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2060642818 -10.2064051726 -10.2064051726 Force two-norm initial, final = 0.0772202 4.37189e-09 Force max component initial, final = 0.0754915 3.20938e-09 Final line search alpha, max atom move = 1 3.20938e-09 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.489 | 16.489 | 16.489 | 0.0 | 98.04 Neigh | 0.058565 | 0.058565 | 0.058565 | 0.0 | 0.35 Comm | 0.076104 | 0.076104 | 0.076104 | 0.0 | 0.45 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.01 Other | | 0.1936 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 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 : 1044284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044284 -10.202956 -10.202956 7.1475498 -1.7750961 0.17540821 23.042337 -10.202956 0 1044300 -10.203146 -10.203146 3.5942601 7.6617949 7.1181802 -3.9971947 -10.203146 0 1044400 -10.203177 -10.203177 0.64567155 0.49169894 0.83347917 0.61183655 -10.203177 0 1044500 -10.203178 -10.203178 -0.0052115213 -0.060591736 -0.040797764 0.085754936 -10.203178 0 1044600 -10.203178 -10.203178 -0.0042561624 -0.0028616282 -0.0060816712 -0.0038251877 -10.203178 0 1044700 -10.203178 -10.203178 0.00034784423 -0.013928297 -0.00091747173 0.015889302 -10.203178 0 1044737 -10.203178 -10.203178 -0.0012382754 -0.0010073398 -0.0010070643 -0.0017004221 -10.203178 0 Loop time of 11.7685 on 1 procs for 453 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2029563506 -10.2031776892 -10.2031776892 Force two-norm initial, final = 0.0618745 6.4524e-06 Force max component initial, final = 0.0604746 4.46277e-06 Final line search alpha, max atom move = 1 4.46277e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 97.90 Neigh | 0.074827 | 0.074827 | 0.074827 | 0.0 | 0.64 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 0.40 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.01 Other | | 0.1244 | | | 1.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138852 ave 138852 max 138852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138852 Ave neighs/atom = 1197 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 : 1044737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044737 -10.200602 -10.200602 5.3764267 -1.4528661 0.14195031 17.440196 -10.200602 0 1044800 -10.200728 -10.200728 -0.19772206 -0.26388783 -0.19776411 -0.13151425 -10.200728 0 1044900 -10.20073 -10.20073 -0.10729331 -0.22242751 0.019955196 -0.11940761 -10.20073 0 1045000 -10.20073 -10.20073 -0.069305227 0.104746 -0.14667411 -0.16598758 -10.20073 0 1045100 -10.200731 -10.200731 -0.19838756 -0.16417159 -0.32347192 -0.10751916 -10.200731 0 1045200 -10.200731 -10.200731 0.013219025 -0.025842153 0.0069514273 0.058547802 -10.200731 0 1045300 -10.200731 -10.200731 0.015027719 0.011885112 0.025125309 0.0080727374 -10.200731 0 1045400 -10.200731 -10.200731 -0.0044535448 -0.0010928323 -0.010674121 -0.0015936808 -10.200731 0 1045500 -10.200731 -10.200731 0.00077445709 0.001486886 -0.00017887659 0.0010153619 -10.200731 0 1045600 -10.200731 -10.200731 0.00042149497 9.2022228e-05 0.00081430004 0.00035816263 -10.200731 0 1045673 -10.200731 -10.200731 -8.8027493e-05 -0.00011039244 -7.7095134e-05 -7.6594907e-05 -10.200731 0 Loop time of 26.9136 on 1 procs for 936 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2006019838 -10.2007314062 -10.2007314062 Force two-norm initial, final = 0.0468615 5.31911e-07 Force max component initial, final = 0.045786 2.8989e-07 Final line search alpha, max atom move = 1 2.8989e-07 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.255 | 26.255 | 26.255 | 0.0 | 97.55 Neigh | 0.045038 | 0.045038 | 0.045038 | 0.0 | 0.17 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.52 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 0.4713 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 1196.77 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 : 1045673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045673 -10.198967 -10.198967 3.7065556 -1.0686997 0.10078841 12.087578 -10.198967 0 1045700 -10.199026 -10.199026 -0.28416452 -0.54795649 -0.068725809 -0.23581128 -10.199026 0 1045800 -10.19903 -10.19903 0.019313415 0.019942983 0.04964485 -0.011647588 -10.19903 0 1045900 -10.199031 -10.199031 -0.0033090623 0.0039854437 -0.0044146852 -0.0094979454 -10.199031 0 1046000 -10.199031 -10.199031 -0.00094942087 -0.00094227694 -0.0017577503 -0.00014823538 -10.199031 0 1046100 -10.199031 -10.199031 0.00013504828 0.00035640395 0.00041961129 -0.0003708704 -10.199031 0 1046200 -10.199031 -10.199031 -0.00033431219 -0.00038014026 -0.00044118636 -0.00018160997 -10.199031 0 1046300 -10.199031 -10.199031 6.5340041e-05 1.5394688e-05 2.1982943e-05 0.00015864249 -10.199031 0 1046379 -10.199031 -10.199031 -4.529564e-10 2.391743e-07 -2.0871636e-07 -3.1816809e-08 -10.199031 0 Loop time of 21.8839 on 1 procs for 706 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1989670046 -10.1990305412 -10.1990305412 Force two-norm initial, final = 0.032498 1.4301e-08 Force max component initial, final = 0.0317413 2.95116e-09 Final line search alpha, max atom move = 0.5 1.47558e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 97.60 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 0.06 Comm | 0.083652 | 0.083652 | 0.083652 | 0.0 | 0.38 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.01 Other | | 0.4288 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 1196.48 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 : 1046379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046379 -10.198027 -10.198027 2.1215746 -0.62609851 0.049182004 6.9416403 -10.198027 0 1046400 -10.198046 -10.198046 -0.76621494 -1.3539956 0.034902073 -0.97955126 -10.198046 0 1046500 -10.198048 -10.198048 0.014521055 0.13032058 -0.15526035 0.068502927 -10.198048 0 1046600 -10.198049 -10.198049 -0.04264013 -0.11630001 -0.015367653 0.0037472705 -10.198049 0 1046700 -10.198049 -10.198049 -0.045449223 -0.018378826 -0.0039788928 -0.11398995 -10.198049 0 1046800 -10.198049 -10.198049 -0.0036457143 -0.012611297 0.0086058998 -0.0069317456 -10.198049 0 1046900 -10.198049 -10.198049 0.034509392 0.047327862 0.02280644 0.033393875 -10.198049 0 1047000 -10.198049 -10.198049 0.0024788741 0.0067140677 -0.003264185 0.0039867395 -10.198049 0 1047100 -10.198049 -10.198049 -6.7391699e-05 -6.6145642e-05 -9.1653713e-05 -4.4375741e-05 -10.198049 0 1047200 -10.198049 -10.198049 -1.547479e-06 -3.3427984e-06 2.9762756e-06 -4.2759143e-06 -10.198049 0 1047300 -10.198049 -10.198049 5.4281448e-07 -1.4754233e-06 -1.338728e-06 4.4425947e-06 -10.198049 0 1047400 -10.198049 -10.198049 4.114431e-07 1.1316026e-06 1.8767108e-07 -8.4944369e-08 -10.198049 0 1047500 -10.198049 -10.198049 8.2586219e-08 1.9272442e-07 2.7537301e-08 2.7496941e-08 -10.198049 0 1047600 -10.198049 -10.198049 1.3642716e-10 6.5733399e-10 -1.628803e-09 1.3807505e-09 -10.198049 0 1047605 -10.198049 -10.198049 -4.6820697e-10 -1.3384503e-09 5.6562365e-10 -6.3179424e-10 -10.198049 0 Loop time of 36.7341 on 1 procs for 1226 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 = -10.1980270021 -10.1980488177 -10.1980488177 Force two-norm initial, final = 0.0186746 4.91388e-12 Force max component initial, final = 0.0182314 3.51566e-12 Final line search alpha, max atom move = 1 3.51566e-12 Iterations, force evaluations = 1226 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.976 | 35.976 | 35.976 | 0.0 | 97.94 Neigh | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.04 Comm | 0.25577 | 0.25577 | 0.25577 | 0.0 | 0.70 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 0.4845 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138863 ave 138863 max 138863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138863 Ave neighs/atom = 1197.09 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 : 1047605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047605 -10.197768 -10.197768 0.59268296 -0.1641309 -0.0042931697 1.9464729 -10.197768 0 1047700 -10.19777 -10.19777 0.030277351 0.016707923 0.034282192 0.039841938 -10.19777 0 1047800 -10.19777 -10.19777 0.011804872 -0.0095557974 0.02539874 0.019571674 -10.19777 0 1047900 -10.19777 -10.19777 0.010722311 0.0075284016 -0.012676604 0.037315136 -10.19777 0 1048000 -10.19777 -10.19777 0.0012756119 0.00039866905 0.00014939724 0.0032787693 -10.19777 0 1048100 -10.19777 -10.19777 0.00024324508 0.00024442185 0.00019378991 0.00029152349 -10.19777 0 1048200 -10.19777 -10.19777 1.3340701e-07 3.0980911e-07 4.8265447e-07 -3.9224254e-07 -10.19777 0 1048300 -10.19777 -10.19777 -6.030072e-08 -1.604573e-08 5.8582273e-08 -2.234387e-07 -10.19777 0 1048311 -10.19777 -10.19777 4.4300298e-07 4.1200212e-07 4.9223404e-07 4.2477279e-07 -10.19777 0 Loop time of 20.5383 on 1 procs for 706 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 = -10.1977675452 -10.1977700728 -10.1977700728 Force two-norm initial, final = 0.00527983 2.02654e-09 Force max component initial, final = 0.0051127 1.29296e-09 Final line search alpha, max atom move = 1 1.29296e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.19 | 20.19 | 20.19 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 0.57 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.2307 | | | 1.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138858 ave 138858 max 138858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138858 Ave neighs/atom = 1197.05 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048311 -10.198186 -10.198186 -0.89552783 0.26696394 -0.057473186 -2.8960742 -10.198186 0 1048400 -10.19819 -10.19819 -0.020290002 -0.0091716498 -0.003414979 -0.048283376 -10.19819 0 1048500 -10.19819 -10.19819 0.06108375 0.10545244 0.017830776 0.059968038 -10.19819 0 1048600 -10.19819 -10.19819 0.0001524143 -0.00061386273 0.00020442982 0.00086667582 -10.19819 0 1048700 -10.19819 -10.19819 0.0014290494 0.0011917455 0.0030343696 6.1033081e-05 -10.19819 0 1048800 -10.19819 -10.19819 -8.6070916e-05 -0.00027599721 -0.00046509423 0.0004828787 -10.19819 0 1048900 -10.19819 -10.19819 -2.6142111e-05 2.7564285e-05 -2.3498799e-05 -8.2491818e-05 -10.19819 0 1049000 -10.19819 -10.19819 4.1206571e-06 1.6476212e-06 4.5130356e-06 6.2013146e-06 -10.19819 0 1049026 -10.19819 -10.19819 3.3573455e-10 7.3044473e-08 -7.2704727e-08 6.6745716e-10 -10.19819 0 Loop time of 17.3849 on 1 procs for 715 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1981855323 -10.1981901287 -10.1981901287 Force two-norm initial, final = 0.00781831 9.73074e-10 Force max component initial, final = 0.00760718 2.17209e-10 Final line search alpha, max atom move = 0.5 1.08604e-10 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.038 | 17.038 | 17.038 | 0.0 | 98.00 Neigh | 0.0037313 | 0.0037313 | 0.0037313 | 0.0 | 0.02 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.82 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.01 Other | | 0.1991 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138805 ave 138805 max 138805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138805 Ave neighs/atom = 1196.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049026 -10.199288 -10.199288 -2.3238591 0.71075764 -0.080117536 -7.6022175 -10.199288 0 1049100 -10.199315 -10.199315 -0.15162866 -0.069224717 -0.3032013 -0.082459958 -10.199315 0 1049200 -10.199315 -10.199315 0.04193928 0.012524428 0.046267944 0.067025469 -10.199315 0 1049300 -10.199315 -10.199315 0.0020843658 0.0017771292 0.0037631884 0.0007127798 -10.199315 0 1049321 -10.199315 -10.199315 -0.00071202709 -0.00092005121 -0.0007101368 -0.00050589326 -10.199315 0 Loop time of 9.49219 on 1 procs for 295 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 = -10.1992878626 -10.1993153318 -10.1993153318 Force two-norm initial, final = 0.0204548 4.79767e-06 Force max component initial, final = 0.0199681 2.41632e-06 Final line search alpha, max atom move = 1 2.41632e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2934 | 9.2934 | 9.2934 | 0.0 | 97.91 Neigh | 0.0082381 | 0.0082381 | 0.0082381 | 0.0 | 0.09 Comm | 0.079159 | 0.079159 | 0.079159 | 0.0 | 0.83 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.01 Other | | 0.1107 | | | 1.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049321 -10.201092 -10.201092 -3.7661224 1.0867111 -0.13338067 -12.251698 -10.201092 0 1049400 -10.201162 -10.201162 0.16335092 0.84034602 -0.15915939 -0.19113388 -10.201162 0 1049500 -10.201163 -10.201163 -0.02978337 0.051299752 -0.029848993 -0.11080087 -10.201163 0 1049600 -10.201163 -10.201163 0.012532029 -0.0033453137 0.023649385 0.017292017 -10.201163 0 1049700 -10.201163 -10.201163 7.578552e-05 5.5198625e-05 5.6571228e-05 0.00011558671 -10.201163 0 1049714 -10.201163 -10.201163 -3.3165588e-05 -9.8124247e-05 -8.1828711e-05 8.0456193e-05 -10.201163 0 Loop time of 13.9742 on 1 procs for 393 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2010922516 -10.201163498 -10.201163498 Force two-norm initial, final = 0.0329375 5.27797e-07 Force max component initial, final = 0.0321768 2.57654e-07 Final line search alpha, max atom move = 0.5 1.28827e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.644 | 13.644 | 13.644 | 0.0 | 97.63 Neigh | 0.0416 | 0.0416 | 0.0416 | 0.0 | 0.30 Comm | 0.058712 | 0.058712 | 0.058712 | 0.0 | 0.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.00 Other | | 0.2295 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138826 ave 138826 max 138826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138826 Ave neighs/atom = 1196.78 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 : 1049714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049714 -10.203627 -10.203627 -5.2048085 1.3735929 -0.17316659 -16.814852 -10.203627 0 1049800 -10.203762 -10.203762 0.11984479 -0.10005489 -0.02246222 0.48205149 -10.203762 0 1049900 -10.203763 -10.203763 0.031141222 0.080593926 0.041792215 -0.028962476 -10.203763 0 1050000 -10.203763 -10.203763 0.011503406 0.02485122 0.013060498 -0.0034015005 -10.203763 0 1050100 -10.203763 -10.203763 0.00031845319 0.00098444562 -0.00022368057 0.00019459452 -10.203763 0 1050200 -10.203763 -10.203763 -0.00014312845 -0.0012272917 0.00076601236 3.1894023e-05 -10.203763 0 1050300 -10.203763 -10.203763 -0.00012137966 0.00031700275 -0.00049547021 -0.00018567152 -10.203763 0 1050400 -10.203763 -10.203763 0.00022658191 2.7672603e-06 0.00042054426 0.0002564342 -10.203763 0 1050500 -10.203763 -10.203763 4.251108e-05 -2.4726363e-06 1.4473046e-05 0.00011553283 -10.203763 0 1050600 -10.203763 -10.203763 3.8676227e-08 1.5439251e-08 6.3548986e-08 3.7040443e-08 -10.203763 0 1050700 -10.203763 -10.203763 2.3970686e-09 1.2707813e-08 -2.9715881e-09 -2.5450197e-09 -10.203763 0 1050746 -10.203763 -10.203763 -7.3519156e-11 -4.3202909e-11 -1.3756695e-10 -3.9787608e-11 -10.203763 0 Loop time of 32.1208 on 1 procs for 1032 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2036271383 -10.203763414 -10.203763414 Force two-norm initial, final = 0.0451742 5.45075e-13 Force max component initial, final = 0.044153 3.61145e-13 Final line search alpha, max atom move = 1 3.61145e-13 Iterations, force evaluations = 1032 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.313 | 31.313 | 31.313 | 0.0 | 97.49 Neigh | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.06 Comm | 0.20938 | 0.20938 | 0.20938 | 0.0 | 0.65 Output | 0.014592 | 0.014592 | 0.014592 | 0.0 | 0.05 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.01 Other | | 0.5642 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138783 ave 138783 max 138783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138783 Ave neighs/atom = 1196.41 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 : 1050746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050746 -10.20693 -10.20693 -6.6473926 1.5752814 -0.19914567 -21.318314 -10.20693 0 1050800 -10.207147 -10.207147 0.067243644 0.15405885 0.019301848 0.028370237 -10.207147 0 1050900 -10.207152 -10.207152 -0.060656848 0.05849557 -0.031890542 -0.20857557 -10.207152 0 1051000 -10.207153 -10.207153 -0.077007126 -0.21686877 -0.089321231 0.075168627 -10.207153 0 1051100 -10.207153 -10.207153 -0.015408546 -0.0037160738 -0.01673024 -0.025779324 -10.207153 0 1051200 -10.207153 -10.207153 0.0078894944 -0.0096267022 0.017187663 0.016107523 -10.207153 0 1051300 -10.207153 -10.207153 6.3009489e-05 0.00017027071 -1.2250292e-05 3.1008053e-05 -10.207153 0 1051400 -10.207153 -10.207153 5.2270159e-07 -4.630323e-07 5.1024133e-07 1.5208957e-06 -10.207153 0 1051452 -10.207153 -10.207153 1.685752e-11 -6.725791e-09 5.0980546e-09 1.678309e-09 -10.207153 0 Loop time of 20.3916 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2069296451 -10.2071527955 -10.2071527955 Force two-norm initial, final = 0.0572354 1.62854e-10 Force max component initial, final = 0.0559641 4.35102e-11 Final line search alpha, max atom move = 0.5 2.17551e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.934 | 19.934 | 19.934 | 0.0 | 97.76 Neigh | 0.047203 | 0.047203 | 0.047203 | 0.0 | 0.23 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.60 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.01 Other | | 0.2857 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 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 : 1051452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051452 -10.211042 -10.211042 -8.1274963 1.6054768 -0.21361002 -25.774356 -10.211042 0 1051500 -10.211353 -10.211353 -0.02022337 -0.79225177 1.3293766 -0.59779497 -10.211353 0 1051600 -10.211371 -10.211371 0.98743056 0.47091234 0.62246831 1.868911 -10.211371 0 1051700 -10.211374 -10.211374 -0.22426749 -0.070175995 -0.24026876 -0.36235771 -10.211374 0 1051800 -10.211374 -10.211374 0.052263524 -0.029974059 0.1404149 0.046349733 -10.211374 0 1051900 -10.211374 -10.211374 -0.0051479145 0.029930149 0.0052171876 -0.05059108 -10.211374 0 1052000 -10.211374 -10.211374 -0.0035595153 -0.0061578461 -0.0035618351 -0.00095886473 -10.211374 0 1052100 -10.211374 -10.211374 0.00033546447 4.6551008e-05 -0.000245694 0.0012055364 -10.211374 0 1052200 -10.211374 -10.211374 0.0017133104 0.0017003304 0.0026314369 0.00080816387 -10.211374 0 1052300 -10.211374 -10.211374 -5.3709855e-06 2.0114078e-06 -8.5100533e-06 -9.6143111e-06 -10.211374 0 1052400 -10.211374 -10.211374 5.6650632e-08 -2.630708e-08 -5.7449521e-08 2.537085e-07 -10.211374 0 1052482 -10.211374 -10.211374 -2.4959507e-07 -1.086394e-07 -3.5381062e-07 -2.8633521e-07 -10.211374 0 Loop time of 30.9235 on 1 procs for 1030 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 = -10.2110415448 -10.2113738566 -10.2113738566 Force two-norm initial, final = 0.0691394 1.22956e-09 Force max component initial, final = 0.0676399 9.28183e-10 Final line search alpha, max atom move = 1 9.28183e-10 Iterations, force evaluations = 1030 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.257 | 30.257 | 30.257 | 0.0 | 97.84 Neigh | 0.05991 | 0.05991 | 0.05991 | 0.0 | 0.19 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.53 Output | 0.015842 | 0.015842 | 0.015842 | 0.0 | 0.05 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.01 Other | | 0.4267 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138899 ave 138899 max 138899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138899 Ave neighs/atom = 1197.41 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052482 -10.216003 -10.216003 -9.5953435 1.5045478 -0.1988548 -30.091724 -10.216003 0 1052500 -10.2164 -10.2164 -0.45574462 -0.17252469 -0.65784133 -0.53686784 -10.2164 0 1052600 -10.216458 -10.216458 -0.21802897 -0.022143106 -0.77072553 0.13878171 -10.216458 0 1052700 -10.216465 -10.216465 0.0086001768 -0.069881997 0.33508033 -0.2393978 -10.216465 0 1052800 -10.216466 -10.216466 0.046687747 0.0510691 -0.021134718 0.11012886 -10.216466 0 1052900 -10.216466 -10.216466 0.0026708745 -0.0043222843 -0.0015549108 0.013889819 -10.216466 0 1053000 -10.216466 -10.216466 -0.0077615847 -0.003419513 -0.0060836819 -0.013781559 -10.216466 0 1053100 -10.216466 -10.216466 -7.3578148e-06 -2.0528537e-05 -0.00011352562 0.00011198071 -10.216466 0 1053198 -10.216466 -10.216466 1.3509905e-06 1.9916944e-06 2.383501e-06 -3.2222379e-07 -10.216466 0 Loop time of 20.8695 on 1 procs for 716 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2160033668 -10.2164658459 -10.2164658459 Force two-norm initial, final = 0.080661 1.5921e-08 Force max component initial, final = 0.078939 6.25003e-09 Final line search alpha, max atom move = 0.5 3.12501e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.361 | 20.361 | 20.361 | 0.0 | 97.56 Neigh | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.54 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.51 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.2871 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138772 ave 138772 max 138772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138772 Ave neighs/atom = 1196.31 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 : 1053198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053198 -10.221843 -10.221843 -10.988464 1.2482233 -0.11497593 -34.09864 -10.221843 0 1053200 -10.221873 -10.221873 -3.5873296 -4.8330411 -4.9383406 -0.99060696 -10.221873 0 1053300 -10.222442 -10.222442 -0.77003152 -0.94887025 -0.90326914 -0.45795517 -10.222442 0 1053400 -10.222449 -10.222449 -0.20177549 -0.1932644 -0.17109706 -0.24096502 -10.222449 0 1053500 -10.222452 -10.222452 -0.0032531865 -0.0034102948 -0.0066909199 0.00034165521 -10.222452 0 1053600 -10.222452 -10.222452 -0.0052876369 0.0033161066 -0.00094489208 -0.018234125 -10.222452 0 1053700 -10.222452 -10.222452 0.031783037 0.044379897 0.033208915 0.017760299 -10.222452 0 1053800 -10.222452 -10.222452 0.00026409489 -0.00056284036 -0.0024027614 0.0037578864 -10.222452 0 1053900 -10.222452 -10.222452 0.00022846536 0.00040725857 0.00019096664 8.7170868e-05 -10.222452 0 1054000 -10.222452 -10.222452 -0.00039733672 -0.00024551144 -0.00059108921 -0.00035540952 -10.222452 0 1054100 -10.222452 -10.222452 -3.4780144e-07 1.3285819e-06 -1.5393586e-06 -8.3262764e-07 -10.222452 0 1054200 -10.222452 -10.222452 5.308854e-07 5.1194517e-07 6.3460129e-07 4.4610973e-07 -10.222452 0 1054300 -10.222452 -10.222452 -1.0004501e-08 1.8488965e-08 2.3279066e-08 -7.1781535e-08 -10.222452 0 1054370 -10.222452 -10.222452 1.246007e-08 1.2689673e-08 1.0465273e-08 1.4225265e-08 -10.222452 0 Loop time of 32.3888 on 1 procs for 1172 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 = -10.2218432479 -10.2224519569 -10.2224519569 Force two-norm initial, final = 0.0913515 6.72751e-11 Force max component initial, final = 0.089409 3.73002e-11 Final line search alpha, max atom move = 1 3.73002e-11 Iterations, force evaluations = 1172 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.64 | 31.64 | 31.64 | 0.0 | 97.69 Neigh | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.34 Comm | 0.18727 | 0.18727 | 0.18727 | 0.0 | 0.58 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.01 Other | | 0.448 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138858 ave 138858 max 138858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138858 Ave neighs/atom = 1197.05 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 : 1054370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054370 -10.228552 -10.228552 -12.31456 0.66543649 0.061842389 -37.67096 -10.228552 0 1054400 -10.229264 -10.229264 3.7405236 0.0053361689 1.8034851 9.4127495 -10.229264 0 1054500 -10.229311 -10.229311 -0.70284864 -0.81168821 -0.18095115 -1.1159066 -10.229311 0 1054600 -10.229312 -10.229312 0.008223014 -0.059886052 -0.0063140407 0.090869134 -10.229312 0 1054700 -10.229313 -10.229313 -0.027892575 -0.0081199513 -0.027146154 -0.048411619 -10.229313 0 1054800 -10.229313 -10.229313 0.0009413416 -0.0042763106 -0.0065881923 0.013688528 -10.229313 0 1054900 -10.229313 -10.229313 -0.0037676693 0.0026498816 0.0045660104 -0.0185189 -10.229313 0 1055000 -10.229313 -10.229313 -0.0054623681 -0.0023271111 -0.0012305365 -0.012829457 -10.229313 0 1055100 -10.229313 -10.229313 0.00010907707 0.0056406514 0.0033649162 -0.0086783364 -10.229313 0 1055200 -10.229313 -10.229313 0.0031461652 0.00252884 0.0027396962 0.0041699594 -10.229313 0 1055300 -10.229313 -10.229313 0.00019334527 0.00044557578 -3.6882453e-05 0.00017134249 -10.229313 0 1055400 -10.229313 -10.229313 3.0290357e-08 -7.9970996e-07 8.1110213e-07 7.9478899e-08 -10.229313 0 1055427 -10.229313 -10.229313 2.260102e-10 -1.9223386e-08 -7.0441214e-08 9.034263e-08 -10.229313 0 Loop time of 29.3021 on 1 procs for 1057 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2285518906 -10.2293125982 -10.2293125982 Force two-norm initial, final = 0.100872 2.30776e-09 Force max component initial, final = 0.0987245 6.25908e-10 Final line search alpha, max atom move = 0.5 3.12954e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.619 | 28.619 | 28.619 | 0.0 | 97.67 Neigh | 0.077911 | 0.077911 | 0.077911 | 0.0 | 0.27 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.57 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.4348 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138970 ave 138970 max 138970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138970 Ave neighs/atom = 1198.02 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 : 1055427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055427 -10.236047 -10.236047 -13.417882 -0.24486144 0.3800576 -40.388843 -10.236047 0 1055500 -10.236922 -10.236922 1.1106764 -0.20456286 -0.27499137 3.8115836 -10.236922 0 1055600 -10.236941 -10.236941 0.32288527 -0.25344495 0.16847534 1.0536254 -10.236941 0 1055700 -10.236942 -10.236942 0.053081515 0.22488103 -0.11152744 0.045890948 -10.236942 0 1055800 -10.236942 -10.236942 -0.044930525 -0.10733695 -0.064408094 0.036953473 -10.236942 0 1055900 -10.236942 -10.236942 0.01050265 0.015946756 0.0070568519 0.008504343 -10.236942 0 1056000 -10.236942 -10.236942 0.00015554603 0.00042151325 0.00042769422 -0.00038256938 -10.236942 0 1056033 -10.236942 -10.236942 -0.00032578382 -0.00094889421 -0.0011171093 0.001088652 -10.236942 0 Loop time of 17.1706 on 1 procs for 606 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 = -10.2360468196 -10.2369424956 -10.2369424956 Force two-norm initial, final = 0.108147 4.79267e-06 Force max component initial, final = 0.105787 2.92436e-06 Final line search alpha, max atom move = 1 2.92436e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 97.50 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.68 Comm | 0.064756 | 0.064756 | 0.064756 | 0.0 | 0.38 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.2465 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138971 ave 138971 max 138971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138971 Ave neighs/atom = 1198.03 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 : 1056033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056033 -10.244111 -10.244111 -14.080656 -1.5230574 0.94878707 -41.667698 -10.244111 0 1056100 -10.24507 -10.24507 -0.054616643 -0.43160381 -0.14209477 0.40984865 -10.24507 0 1056200 -10.245086 -10.245086 -0.053068654 -0.12671617 0.13519045 -0.16768023 -10.245086 0 1056300 -10.245086 -10.245086 -0.030200672 0.062626361 -0.15459969 0.0013713128 -10.245086 0 1056400 -10.245086 -10.245086 0.0016995163 0.0032576143 0.00079703458 0.0010439 -10.245086 0 1056500 -10.245086 -10.245086 -9.2936611e-05 -0.00045294098 0.00044006088 -0.00026592973 -10.245086 0 1056600 -10.245086 -10.245086 -8.030142e-06 -1.1818183e-05 -7.7651825e-06 -4.50706e-06 -10.245086 0 1056700 -10.245086 -10.245086 -6.9656221e-09 2.5203986e-07 -3.6610293e-07 9.31662e-08 -10.245086 0 1056731 -10.245086 -10.245086 5.2581068e-08 1.0804192e-07 9.2732032e-08 -4.3030752e-08 -10.245086 0 Loop time of 22.1225 on 1 procs for 698 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 = -10.2441109389 -10.2450860444 -10.2450860444 Force two-norm initial, final = 0.111675 4.42125e-10 Force max component initial, final = 0.109071 2.82608e-10 Final line search alpha, max atom move = 1 2.82608e-10 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 97.56 Neigh | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.42 Comm | 0.13028 | 0.13028 | 0.13028 | 0.0 | 0.59 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 0.3163 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 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 : 1056731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056731 -10.25231 -10.25231 -14.046853 -3.2683369 1.8354874 -40.707708 -10.25231 0 1056800 -10.253203 -10.253203 1.1491936 1.3890637 2.4402735 -0.38175653 -10.253203 0 1056900 -10.253254 -10.253254 0.16446674 -0.068039209 0.63913462 -0.077695193 -10.253254 0 1057000 -10.253256 -10.253256 0.13784132 0.21433937 0.17443858 0.02474599 -10.253256 0 1057100 -10.253257 -10.253257 -0.076183107 -0.092920689 -0.04198597 -0.093642662 -10.253257 0 1057200 -10.253257 -10.253257 0.027583491 0.02599063 0.044763066 0.011996779 -10.253257 0 1057300 -10.253257 -10.253257 0.0020458507 0.00079233245 0.0035661696 0.0017790499 -10.253257 0 1057400 -10.253257 -10.253257 0.00011249134 5.5356211e-05 0.00019555182 8.6566003e-05 -10.253257 0 1057500 -10.253257 -10.253257 8.4454848e-05 2.3865075e-05 1.9979947e-05 0.00020951952 -10.253257 0 1057600 -10.253257 -10.253257 2.8981877e-05 -2.2009445e-05 -4.2311757e-05 0.00015126683 -10.253257 0 1057700 -10.253257 -10.253257 -1.1626857e-07 -4.145721e-07 -4.45769e-07 5.1153538e-07 -10.253257 0 1057800 -10.253257 -10.253257 1.7636701e-07 -1.1341091e-08 3.183813e-07 2.2206082e-07 -10.253257 0 1057851 -10.253257 -10.253257 7.8002554e-09 3.0906483e-08 -5.5526642e-08 4.8020925e-08 -10.253257 0 Loop time of 34.9895 on 1 procs for 1120 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2523101036 -10.253256664 -10.253256664 Force two-norm initial, final = 0.109459 2.15729e-10 Force max component initial, final = 0.106493 1.45176e-10 Final line search alpha, max atom move = 1 1.45176e-10 Iterations, force evaluations = 1120 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.108 | 34.108 | 34.108 | 0.0 | 97.48 Neigh | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.43 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 0.59 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 0.01 Other | | 0.523 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139234 ave 139234 max 139234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139234 Ave neighs/atom = 1200.29 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 : 1057851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057851 -10.259923 -10.259923 -12.80277 -5.2370843 3.2033627 -36.374589 -10.259923 0 1057900 -10.260645 -10.260645 -0.15441998 -0.030570326 -0.19936712 -0.2333225 -10.260645 0 1058000 -10.260684 -10.260684 0.12555266 -0.047704915 0.0030189774 0.42134392 -10.260684 0 1058100 -10.260685 -10.260685 -0.22166096 -0.094784823 -0.08934133 -0.48085674 -10.260685 0 1058200 -10.260687 -10.260687 -0.17954843 -0.26075879 -0.12138713 -0.15649937 -10.260687 0 1058300 -10.260688 -10.260688 -0.059495425 -0.081101537 -0.096185063 -0.0011996764 -10.260688 0 1058400 -10.260688 -10.260688 0.023078926 0.0065505402 0.029924226 0.032762012 -10.260688 0 1058500 -10.260688 -10.260688 0.01290945 0.028035243 -0.023506026 0.034199134 -10.260688 0 1058600 -10.260688 -10.260688 -0.007418109 -0.016502015 -0.0052585216 -0.00049379019 -10.260688 0 1058700 -10.260688 -10.260688 0.0042968971 0.0093914104 -0.0023079362 0.0058072171 -10.260688 0 1058800 -10.260688 -10.260688 -0.00054472043 -0.00074823912 -0.00014837196 -0.0007375502 -10.260688 0 1058900 -10.260688 -10.260688 -0.00011077985 -0.00055540358 -2.7008748e-05 0.00025007278 -10.260688 0 1059000 -10.260688 -10.260688 8.8396187e-06 -0.00014578458 -0.00023562734 0.00040793078 -10.260688 0 1059100 -10.260688 -10.260688 1.6512976e-08 -1.7992728e-07 1.5991242e-07 6.9553792e-08 -10.260688 0 1059175 -10.260688 -10.260688 6.3854508e-10 2.6274382e-08 -1.705875e-08 -7.299997e-09 -10.260688 0 Loop time of 36.3261 on 1 procs for 1324 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 = -10.2599231571 -10.2606877249 -10.2606877249 Force two-norm initial, final = 0.0987542 8.47878e-11 Force max component initial, final = 0.0951017 6.86561e-11 Final line search alpha, max atom move = 1 6.86561e-11 Iterations, force evaluations = 1324 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.44 | 35.44 | 35.44 | 0.0 | 97.56 Neigh | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.39 Comm | 0.18753 | 0.18753 | 0.18753 | 0.0 | 0.52 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.002476 | 0.002476 | 0.002476 | 0.0 | 0.01 Other | | 0.5535 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 1059175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059175 -10.265972 -10.265972 -10.04365 -7.2020171 5.0318257 -27.960757 -10.265972 0 1059200 -10.266377 -10.266377 0.87959569 1.092141 0.72529828 0.82134774 -10.266377 0 1059300 -10.266427 -10.266427 0.12178174 0.43651337 0.022488522 -0.093656661 -10.266427 0 1059400 -10.266427 -10.266427 0.014604031 -0.0021371886 0.12754341 -0.081594124 -10.266427 0 1059500 -10.266427 -10.266427 0.0032340319 0.00016187287 0.00062066894 0.0089195539 -10.266427 0 1059600 -10.266427 -10.266427 -0.00087309583 0.00065343882 -0.0058411916 0.0025684652 -10.266427 0 1059700 -10.266427 -10.266427 -0.00067174528 0.0001395023 -0.00087180677 -0.0012829314 -10.266427 0 1059800 -10.266427 -10.266427 5.0459944e-05 0.00027011996 -1.4713329e-05 -0.0001040268 -10.266427 0 1059900 -10.266427 -10.266427 -3.9671115e-05 0.00021777012 0.00054066156 -0.00087744503 -10.266427 0 1060000 -10.266427 -10.266427 -1.2218275e-05 4.4093986e-05 5.8068495e-05 -0.00013881731 -10.266427 0 1060100 -10.266427 -10.266427 -1.7932488e-06 -4.0604136e-07 1.6607845e-06 -6.6344897e-06 -10.266427 0 1060200 -10.266427 -10.266427 -1.8725266e-06 1.2813859e-05 4.8119319e-06 -2.3243371e-05 -10.266427 0 1060232 -10.266427 -10.266427 -6.5861684e-09 1.1863056e-07 -1.6670614e-07 2.8317075e-08 -10.266427 0 Loop time of 30.974 on 1 procs for 1057 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.265971934 -10.2664272696 -10.2664272696 Force two-norm initial, final = 0.0783779 1.47846e-08 Force max component initial, final = 0.0730671 3.19839e-09 Final line search alpha, max atom move = 0.5 1.5992e-09 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.15 | 30.15 | 30.15 | 0.0 | 97.34 Neigh | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.41 Comm | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.69 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.01 Other | | 0.4801 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139501 ave 139501 max 139501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139501 Ave neighs/atom = 1202.59 Neighbor list builds = 27 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 : 1060232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060232 -10.269518 -10.269518 -5.8636359 -8.7818214 7.1145567 -15.923643 -10.269518 0 1060300 -10.269664 -10.269664 -0.35308123 -0.92483313 1.6041119 -1.7385224 -10.269664 0 1060400 -10.26967 -10.26967 -0.26204992 -0.11173334 -0.40202465 -0.27239177 -10.26967 0 1060500 -10.269671 -10.269671 0.1330247 0.071214785 0.16344492 0.1644144 -10.269671 0 1060600 -10.269672 -10.269672 0.025682837 0.039585677 0.077664129 -0.040201294 -10.269672 0 1060669 -10.269672 -10.269672 0.00052950397 0.00098746471 0.00073708853 -0.00013604133 -10.269672 0 Loop time of 14.3353 on 1 procs for 437 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 = -10.2695180972 -10.2696721769 -10.2696721769 Force two-norm initial, final = 0.0519424 6.35214e-06 Force max component initial, final = 0.0415963 2.57933e-06 Final line search alpha, max atom move = 1 2.57933e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 97.43 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 0.20 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 0.65 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.01 Other | | 0.2461 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139525 ave 139525 max 139525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139525 Ave neighs/atom = 1202.8 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 : 1060669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060669 -10.270174 -10.270174 -1.0271366 -9.5591025 8.9219258 -2.4442332 -10.270174 0 1060700 -10.270189 -10.270189 -0.1143016 -0.41791164 -0.55981308 0.63481991 -10.270189 0 1060800 -10.27019 -10.27019 0.042688137 -0.016911049 0.075284682 0.069690777 -10.27019 0 1060900 -10.27019 -10.27019 0.093997674 0.10145729 0.038714389 0.14182134 -10.27019 0 1061000 -10.27019 -10.27019 0.062805566 0.10779407 -0.0035334749 0.084156103 -10.27019 0 1061100 -10.27019 -10.27019 0.00292033 0.0023066782 0.0020832884 0.0043710234 -10.27019 0 1061200 -10.27019 -10.27019 0.00018610707 0.00090626382 0.00041564865 -0.00076359125 -10.27019 0 1061300 -10.27019 -10.27019 -0.00045260804 -0.00048430296 -0.00036597303 -0.00050754812 -10.27019 0 1061376 -10.27019 -10.27019 -4.3291006e-07 -9.9069366e-07 1.0431482e-06 -1.3511847e-06 -10.27019 0 Loop time of 20.37 on 1 procs for 707 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2701739745 -10.2701903731 -10.2701903731 Force two-norm initial, final = 0.0348462 1.10913e-07 Force max component initial, final = 0.0249656 2.15063e-08 Final line search alpha, max atom move = 0.5 1.07532e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.975 | 19.975 | 19.975 | 0.0 | 98.06 Neigh | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 0.02 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.53 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.2792 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139615 ave 139615 max 139615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139615 Ave neighs/atom = 1203.58 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 : 1061376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061376 -10.268387 -10.268387 3.3323426 -9.3611999 9.9958903 9.3623375 -10.268387 0 1061400 -10.268438 -10.268438 0.51882437 1.105497 0.22262104 0.2283551 -10.268438 0 1061500 -10.268442 -10.268442 0.16130714 0.15385903 0.23073932 0.099323073 -10.268442 0 1061600 -10.268442 -10.268442 -0.034105819 -0.08959662 -0.0010207418 -0.011700094 -10.268442 0 1061700 -10.268442 -10.268442 -0.0002044857 0.0035116945 0.046151714 -0.050276865 -10.268442 0 1061800 -10.268442 -10.268442 -0.001382349 0.0040456658 -0.0035272295 -0.0046654833 -10.268442 0 1061900 -10.268442 -10.268442 1.5994516e-05 -0.0010658565 0.00071405822 0.00039978187 -10.268442 0 1062000 -10.268442 -10.268442 -5.971826e-05 2.0926552e-05 -0.00030382888 0.00010374755 -10.268442 0 1062082 -10.268442 -10.268442 1.7252399e-08 9.2187603e-07 -7.1969463e-07 -1.504242e-07 -10.268442 0 Loop time of 20.4154 on 1 procs for 706 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.268387312 -10.2684424456 -10.2684424456 Force two-norm initial, final = 0.0437259 3.51142e-08 Force max component initial, final = 0.0261054 6.58981e-09 Final line search alpha, max atom move = 0.5 3.29491e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.904 | 19.904 | 19.904 | 0.0 | 97.50 Neigh | 0.012963 | 0.012963 | 0.012963 | 0.0 | 0.06 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.76 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 0.3415 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139771 ave 139771 max 139771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139771 Ave neighs/atom = 1204.92 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062082 -10.265129 -10.265129 6.2214986 -8.4660218 10.026943 17.103575 -10.265129 0 1062100 -10.265256 -10.265256 -0.32312646 -1.3983922 -1.852927 2.2819398 -10.265256 0 1062200 -10.265279 -10.265279 0.25996579 -0.5418877 0.630397 0.69138807 -10.265279 0 1062300 -10.26528 -10.26528 -0.10649763 -0.24337185 -0.11919134 0.043070313 -10.26528 0 1062400 -10.26528 -10.26528 0.1149252 0.01666376 0.10887127 0.21924057 -10.26528 0 1062500 -10.265281 -10.265281 0.047289619 0.0324124 0.05044399 0.059012466 -10.265281 0 1062600 -10.265281 -10.265281 0.003904367 -0.016690972 -0.0067402545 0.035144328 -10.265281 0 1062700 -10.265281 -10.265281 -0.0054750602 -0.0061704891 -0.009798928 -0.0004557636 -10.265281 0 1062797 -10.265281 -10.265281 1.3835918e-05 0.0012619124 -0.0017881222 0.0005677176 -10.265281 0 Loop time of 20.8813 on 1 procs for 715 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2651288083 -10.2652806897 -10.2652806897 Force two-norm initial, final = 0.0572481 5.94214e-06 Force max component initial, final = 0.0446726 4.67053e-06 Final line search alpha, max atom move = 1 4.67053e-06 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.415 | 20.415 | 20.415 | 0.0 | 97.77 Neigh | 0.062968 | 0.062968 | 0.062968 | 0.0 | 0.30 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.52 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 0.2918 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139679 ave 139679 max 139679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139679 Ave neighs/atom = 1204.13 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 : 1062797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062797 -10.261344 -10.261344 7.4668501 -7.2499379 9.2009654 20.449523 -10.261344 0 1062800 -10.261362 -10.261362 3.992854 2.0252665 1.3396399 8.6136556 -10.261362 0 1062900 -10.261549 -10.261549 -0.086180173 -0.071263309 -0.01665171 -0.1706255 -10.261549 0 1063000 -10.26155 -10.26155 -0.016644289 -0.28888656 0.24738219 -0.0084284929 -10.26155 0 1063100 -10.261551 -10.261551 -0.014052362 -0.036482247 0.032851511 -0.038526351 -10.261551 0 1063200 -10.261551 -10.261551 0.0021491053 0.013187753 0.005731245 -0.012471682 -10.261551 0 1063300 -10.261551 -10.261551 -0.011082099 -0.0082670719 -0.014085857 -0.010893369 -10.261551 0 1063400 -10.261551 -10.261551 0.00035154801 -0.00044527724 0.00099148796 0.00050843331 -10.261551 0 1063500 -10.261551 -10.261551 -0.00019923911 -0.00044721812 -0.00084170101 0.00069120181 -10.261551 0 1063546 -10.261551 -10.261551 -4.11923e-07 -2.6418638e-05 -5.3604664e-06 3.0543336e-05 -10.261551 0 Loop time of 24.0648 on 1 procs for 749 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2613436983 -10.2615507461 -10.2615507461 Force two-norm initial, final = 0.0627689 2.21286e-07 Force max component initial, final = 0.0534225 7.97869e-08 Final line search alpha, max atom move = 0.5 3.98935e-08 Iterations, force evaluations = 749 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 98.15 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 0.13 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.44 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.3058 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139623 ave 139623 max 139623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139623 Ave neighs/atom = 1203.65 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 : 1063546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063546 -10.257686 -10.257686 7.4171468 -5.8909592 7.8608632 20.281536 -10.257686 0 1063600 -10.257879 -10.257879 0.49011134 1.8892983 -0.052538902 -0.36642536 -10.257879 0 1063700 -10.257883 -10.257883 -0.18186092 -0.032595535 -0.2350637 -0.27792353 -10.257883 0 1063800 -10.257884 -10.257884 -0.034567081 -0.094318567 -0.071070612 0.061687936 -10.257884 0 1063900 -10.257885 -10.257885 0.026335971 0.058348544 -0.0064896217 0.027148992 -10.257885 0 1064000 -10.257885 -10.257885 -0.0035938831 0.0037518504 -0.01798957 0.0034560706 -10.257885 0 1064100 -10.257885 -10.257885 3.7351993e-05 -0.0011758609 0.00047691244 0.00081100445 -10.257885 0 1064200 -10.257885 -10.257885 1.106467e-06 -0.00022234054 8.700466e-05 0.00013865529 -10.257885 0 1064227 -10.257885 -10.257885 -0.0001013763 -0.00013388285 -9.1556078e-05 -7.8689962e-05 -10.257885 0 Loop time of 20.2105 on 1 procs for 681 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 = -10.2576856012 -10.2578852946 -10.2578852946 Force two-norm initial, final = 0.0601014 4.77957e-07 Force max component initial, final = 0.0529965 3.49972e-07 Final line search alpha, max atom move = 1 3.49972e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 97.74 Neigh | 0.022982 | 0.022982 | 0.022982 | 0.0 | 0.11 Comm | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.64 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.01 Other | | 0.3035 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139594 ave 139594 max 139594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139594 Ave neighs/atom = 1203.4 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 : 1064227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064227 -10.254535 -10.254535 6.5039575 -4.544688 6.2939828 17.762578 -10.254535 0 1064300 -10.254687 -10.254687 0.0090065286 -0.91326687 0.14236894 0.79791751 -10.254687 0 1064400 -10.254688 -10.254688 0.028530015 0.082505426 0.023821561 -0.020736942 -10.254688 0 1064500 -10.254688 -10.254688 0.00037395988 9.9236566e-05 0.0001367472 0.00088589587 -10.254688 0 1064581 -10.254688 -10.254688 8.3275742e-07 1.2762307e-06 8.0710576e-06 -6.849016e-06 -10.254688 0 Loop time of 10.5009 on 1 procs for 354 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2545354155 -10.2546879801 -10.2546879801 Force two-norm initial, final = 0.051737 3.50507e-08 Force max component initial, final = 0.0464257 2.10988e-08 Final line search alpha, max atom move = 0.5 1.05494e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 98.30 Neigh | 0.01374 | 0.01374 | 0.01374 | 0.0 | 0.13 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.42 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Other | | 0.1207 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139569 ave 139569 max 139569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139569 Ave neighs/atom = 1203.18 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064581 -10.252095 -10.252095 5.0659307 -3.2958546 4.6288825 13.864764 -10.252095 0 1064600 -10.252176 -10.252176 -0.95951321 -1.7049263 2.5183095 -3.6919227 -10.252176 0 1064700 -10.252189 -10.252189 0.28827131 0.32476965 0.27453675 0.26550753 -10.252189 0 1064800 -10.252189 -10.252189 0.00032716018 0.00049643466 3.052183e-06 0.00048199369 -10.252189 0 1064900 -10.252189 -10.252189 -1.5276263e-05 -0.00048412777 0.00032667981 0.00011161918 -10.252189 0 1064936 -10.252189 -10.252189 -1.1284785e-08 1.4032733e-06 -1.8355331e-06 3.9840546e-07 -10.252189 0 Loop time of 9.77732 on 1 procs for 355 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2520949268 -10.2521886976 -10.2521886976 Force two-norm initial, final = 0.0400116 5.39387e-08 Force max component initial, final = 0.036246 1.05124e-08 Final line search alpha, max atom move = 0.5 5.25621e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5437 | 9.5437 | 9.5437 | 0.0 | 97.61 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.17 Comm | 0.053436 | 0.053436 | 0.053436 | 0.0 | 0.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.1624 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139509 ave 139509 max 139509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139509 Ave neighs/atom = 1202.66 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064936 -10.250467 -10.250467 3.4103836 -2.0953034 2.989744 9.3367103 -10.250467 0 1065000 -10.250509 -10.250509 0.061256621 0.068824076 -0.074244855 0.18919064 -10.250509 0 1065100 -10.25051 -10.25051 0.010812656 -0.012701798 -0.026681269 0.071821035 -10.25051 0 1065200 -10.25051 -10.25051 0.022086416 -0.025906254 -0.01081731 0.10298281 -10.25051 0 1065300 -10.25051 -10.25051 -0.0041995089 -0.00060824757 -0.0023755336 -0.0096147455 -10.25051 0 1065400 -10.25051 -10.25051 -7.4015168e-05 -0.00015465502 -8.2809948e-05 1.5419463e-05 -10.25051 0 1065437 -10.25051 -10.25051 -6.8375021e-05 -1.3368857e-05 4.8713301e-05 -0.00024046951 -10.25051 0 Loop time of 14.0241 on 1 procs for 501 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 = -10.2504665663 -10.250509559 -10.250509559 Force two-norm initial, final = 0.0267777 6.5465e-07 Force max component initial, final = 0.0244128 6.28749e-07 Final line search alpha, max atom move = 1 6.28749e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.521 | 13.521 | 13.521 | 0.0 | 96.41 Neigh | 0.064727 | 0.064727 | 0.064727 | 0.0 | 0.46 Comm | 0.089054 | 0.089054 | 0.089054 | 0.0 | 0.64 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.01 Other | | 0.3485 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 1202.93 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 : 1065437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065437 -10.249698 -10.249698 1.6072785 -0.96848576 1.3964916 4.3938295 -10.249698 0 1065500 -10.249708 -10.249708 0.10359188 -0.21537764 0.23958591 0.28656736 -10.249708 0 1065600 -10.249708 -10.249708 -0.011855363 -0.011030149 -0.00073295673 -0.023802984 -10.249708 0 1065700 -10.249708 -10.249708 -0.018654979 -0.021851007 -0.017279247 -0.016834683 -10.249708 0 1065800 -10.249708 -10.249708 -0.014393662 -0.031983111 -0.022486592 0.011288717 -10.249708 0 1065900 -10.249708 -10.249708 -0.0024132834 -0.0077767136 -0.0094381167 0.0099749801 -10.249708 0 1066000 -10.249708 -10.249708 0.00022127133 -0.00060858883 -0.00026379869 0.0015362015 -10.249708 0 1066100 -10.249708 -10.249708 0.00026132146 0.00011632283 0.00014326148 0.00052438008 -10.249708 0 1066200 -10.249708 -10.249708 6.3454838e-06 -2.6489963e-05 2.9160849e-05 1.6365566e-05 -10.249708 0 1066300 -10.249708 -10.249708 6.8233561e-06 3.595654e-07 1.6537594e-05 3.5729091e-06 -10.249708 0 1066386 -10.249708 -10.249708 6.3503465e-07 6.8417579e-07 5.0139601e-07 7.1953215e-07 -10.249708 0 Loop time of 31.0637 on 1 procs for 949 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 = -10.2496977523 -10.2497082567 -10.2497082567 Force two-norm initial, final = 0.0126089 3.1186e-09 Force max component initial, final = 0.01149 1.88158e-09 Final line search alpha, max atom move = 1 1.88158e-09 Iterations, force evaluations = 949 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.27 | 30.27 | 30.27 | 0.0 | 97.45 Neigh | 0.009196 | 0.009196 | 0.009196 | 0.0 | 0.03 Comm | 0.23179 | 0.23179 | 0.23179 | 0.0 | 0.75 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.01 Other | | 0.5497 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066386 -10.249805 -10.249805 -0.16609554 0.13186207 -0.14401806 -0.48613062 -10.249805 0 1066400 -10.249806 -10.249806 0.045018967 0.012540693 0.021438649 0.10107756 -10.249806 0 1066500 -10.249807 -10.249807 -0.018397824 -0.022561957 -0.033890485 0.0012589693 -10.249807 0 1066600 -10.249807 -10.249807 -0.016680892 -0.014987198 0.015382361 -0.050437839 -10.249807 0 1066700 -10.249807 -10.249807 0.017190734 0.040084078 0.015170769 -0.0036826456 -10.249807 0 1066800 -10.249807 -10.249807 0.00018162945 -0.00021854529 0.00030178858 0.00046164507 -10.249807 0 1066900 -10.249807 -10.249807 -1.6324605e-05 -1.5452055e-05 9.3461019e-06 -4.2867861e-05 -10.249807 0 1067000 -10.249807 -10.249807 3.6189424e-07 -6.6110842e-06 2.7889405e-06 4.9078264e-06 -10.249807 0 1067092 -10.249807 -10.249807 -3.3553552e-10 1.7221371e-09 -2.9897411e-09 2.6099746e-10 -10.249807 0 Loop time of 22.9922 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2498054814 -10.2498065706 -10.2498065706 Force two-norm initial, final = 0.00161434 7.30925e-11 Force max component initial, final = 0.00127132 1.77964e-11 Final line search alpha, max atom move = 0.5 8.89821e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.465 | 22.465 | 22.465 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.67 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 0.3712 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139488 ave 139488 max 139488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139488 Ave neighs/atom = 1202.48 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067092 -10.250787 -10.250787 -1.9102599 1.2027804 -1.6374235 -5.2961365 -10.250787 0 1067100 -10.250797 -10.250797 0.24370141 0.35559832 0.22376366 0.15174227 -10.250797 0 1067200 -10.250802 -10.250802 0.0053092961 0.013687722 0.0040849942 -0.0018448282 -10.250802 0 1067300 -10.250802 -10.250802 0.0034049351 0.011658247 0.0030115659 -0.0044550073 -10.250802 0 1067400 -10.250802 -10.250802 1.6677667e-05 -2.5978242e-05 4.2280162e-05 3.3731081e-05 -10.250802 0 1067447 -10.250802 -10.250802 -4.1264059e-08 -7.306044e-08 -1.0127324e-07 5.0541507e-08 -10.250802 0 Loop time of 9.87911 on 1 procs for 355 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.250787089 -10.2508023407 -10.2508023407 Force two-norm initial, final = 0.0151695 1.65871e-08 Force max component initial, final = 0.0138503 3.49037e-09 Final line search alpha, max atom move = 0.5 1.74518e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6467 | 9.6467 | 9.6467 | 0.0 | 97.65 Neigh | 0.0087831 | 0.0087831 | 0.0087831 | 0.0 | 0.09 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 0.55 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.1684 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139527 ave 139527 max 139527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139527 Ave neighs/atom = 1202.82 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067447 -10.252617 -10.252617 -3.5427953 2.2869447 -3.1184743 -9.7968564 -10.252617 0 1067500 -10.252667 -10.252667 -0.22736262 -0.51405245 -0.32019853 0.15216311 -10.252667 0 1067600 -10.252668 -10.252668 0.0051633736 -0.0015406105 0.036291141 -0.01926041 -10.252668 0 1067700 -10.252668 -10.252668 0.004158657 0.022876567 -0.0070466901 -0.0033539058 -10.252668 0 1067800 -10.252668 -10.252668 0.00021265004 -0.00096597648 -0.0066182942 0.0082222208 -10.252668 0 1067900 -10.252668 -10.252668 -0.00030968802 6.5882983e-05 -0.00066319454 -0.00033175249 -10.252668 0 1068000 -10.252668 -10.252668 -7.0391476e-05 -0.0002561306 8.3856633e-05 -3.8900464e-05 -10.252668 0 1068036 -10.252668 -10.252668 1.2880095e-05 8.3908945e-05 -5.1189385e-05 5.9207262e-06 -10.252668 0 Loop time of 15.779 on 1 procs for 589 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2526169488 -10.2526675844 -10.2526675844 Force two-norm initial, final = 0.0281331 2.63567e-07 Force max component initial, final = 0.0256186 2.19383e-07 Final line search alpha, max atom move = 1 2.19383e-07 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.409 | 15.409 | 15.409 | 0.0 | 97.66 Neigh | 0.034757 | 0.034757 | 0.034757 | 0.0 | 0.22 Comm | 0.095419 | 0.095419 | 0.095419 | 0.0 | 0.60 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.238 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139529 ave 139529 max 139529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139529 Ave neighs/atom = 1202.84 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068036 -10.255232 -10.255232 -5.0080345 3.3116228 -4.549298 -13.786428 -10.255232 0 1068100 -10.255332 -10.255332 0.010198701 -0.010956363 0.062594592 -0.021042126 -10.255332 0 1068200 -10.255333 -10.255333 0.059364284 0.10042407 -0.020600308 0.098269091 -10.255333 0 1068300 -10.255333 -10.255333 -0.01221515 0.054303183 0.0085337704 -0.099482402 -10.255333 0 1068400 -10.255333 -10.255333 -0.00074770495 -0.027139127 -0.0061488442 0.031044857 -10.255333 0 1068500 -10.255333 -10.255333 -0.0013659316 -0.0030379648 0.0033974992 -0.0044573292 -10.255333 0 1068600 -10.255333 -10.255333 -0.00031815896 -0.00051637027 7.0537844e-05 -0.00050864445 -10.255333 0 1068700 -10.255333 -10.255333 -5.9836475e-05 6.834585e-05 1.3672188e-05 -0.00026152746 -10.255333 0 1068742 -10.255333 -10.255333 5.6518128e-09 2.487322e-07 -1.2632757e-07 -1.0544919e-07 -10.255333 0 Loop time of 22.2694 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.255232379 -10.2553334764 -10.2553334764 Force two-norm initial, final = 0.0397576 2.78142e-08 Force max component initial, final = 0.0360465 6.37337e-09 Final line search alpha, max atom move = 0.5 3.18668e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.725 | 21.725 | 21.725 | 0.0 | 97.56 Neigh | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.11 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.69 Output | 0.016191 | 0.016191 | 0.016191 | 0.0 | 0.07 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 0.3469 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139523 ave 139523 max 139523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139523 Ave neighs/atom = 1202.78 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 : 1068742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068742 -10.258505 -10.258505 -6.1450823 4.4228874 -5.9776313 -16.880503 -10.258505 0 1068800 -10.258652 -10.258652 -0.1833022 1.1094914 -0.55380405 -1.1055939 -10.258652 0 1068900 -10.258659 -10.258659 0.19517543 0.49886781 0.14892899 -0.062270502 -10.258659 0 1069000 -10.25866 -10.25866 0.090091585 0.14008051 0.14563396 -0.015439711 -10.25866 0 1069100 -10.25866 -10.25866 0.00015038678 0.0063478015 0.00056191152 -0.0064585527 -10.25866 0 1069200 -10.25866 -10.25866 -0.04373286 -0.018395024 -0.062531271 -0.050272285 -10.25866 0 1069300 -10.25866 -10.25866 -0.0029321354 -0.0010760692 -0.0078658263 0.00014548927 -10.25866 0 1069400 -10.25866 -10.25866 -0.00052737088 -0.0014535842 0.00035284133 -0.00048136971 -10.25866 0 1069448 -10.25866 -10.25866 1.0710236e-08 -1.6144167e-07 -1.5382439e-07 3.4739677e-07 -10.25866 0 Loop time of 21.1102 on 1 procs for 706 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2585052177 -10.2586599393 -10.2586599393 Force two-norm initial, final = 0.0492287 6.00352e-08 Force max component initial, final = 0.0441282 1.47754e-08 Final line search alpha, max atom move = 0.5 7.38772e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.593 | 20.593 | 20.593 | 0.0 | 97.55 Neigh | 0.037984 | 0.037984 | 0.037984 | 0.0 | 0.18 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.76 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 0.3166 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139536 ave 139536 max 139536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139536 Ave neighs/atom = 1202.9 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 : 1069448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069448 -10.262194 -10.262194 -6.7892248 5.5705104 -7.2830899 -18.655095 -10.262194 0 1069500 -10.262377 -10.262377 -0.20520949 -0.019151016 -0.21264973 -0.38382772 -10.262377 0 1069600 -10.262386 -10.262386 0.14486496 0.23663604 0.14440096 0.053557878 -10.262386 0 1069700 -10.262386 -10.262386 0.02819285 0.028803995 0.037541575 0.018232979 -10.262386 0 1069800 -10.262386 -10.262386 0.011399431 -0.0067427707 0.03309636 0.007844703 -10.262386 0 1069900 -10.262386 -10.262386 -0.0015406755 0.0016783063 -0.0057014584 -0.00059887448 -10.262386 0 1070000 -10.262386 -10.262386 0.0012606986 0.00057679505 0.0024533152 0.00075198562 -10.262386 0 1070100 -10.262386 -10.262386 -0.0012018427 -3.8422363e-05 -0.0022193242 -0.0013477814 -10.262386 0 1070192 -10.262386 -10.262386 3.1540316e-06 1.9259175e-05 -1.0705007e-05 9.079266e-07 -10.262386 0 Loop time of 20.2754 on 1 procs for 744 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2621938053 -10.26238599 -10.26238599 Force two-norm initial, final = 0.0554315 1.39472e-07 Force max component initial, final = 0.0487562 5.03157e-08 Final line search alpha, max atom move = 0.5 2.51578e-08 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.774 | 19.774 | 19.774 | 0.0 | 97.53 Neigh | 0.047855 | 0.047855 | 0.047855 | 0.0 | 0.24 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 0.53 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.01 Other | | 0.3432 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139589 ave 139589 max 139589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139589 Ave neighs/atom = 1203.35 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 : 1070192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070192 -10.265875 -10.265875 -6.6347647 6.7858803 -8.4448859 -18.245289 -10.265875 0 1070200 -10.266 -10.266 0.75474417 0.4061507 0.66730992 1.1907719 -10.266 0 1070300 -10.266063 -10.266063 -0.10611132 -0.11285352 -0.12643402 -0.079046409 -10.266063 0 1070400 -10.266063 -10.266063 0.00032464387 0.00062478527 -0.00041356859 0.00076271493 -10.266063 0 1070500 -10.266063 -10.266063 0.00029929998 0.00072794954 1.7960249e-05 0.00015199016 -10.266063 0 1070600 -10.266063 -10.266063 -6.5273851e-06 0.00011520403 -8.5923069e-05 -4.8863113e-05 -10.266063 0 1070700 -10.266063 -10.266063 -2.4129322e-06 7.4962466e-07 -8.8013727e-06 8.1295153e-07 -10.266063 0 1070764 -10.266063 -10.266063 -4.3376132e-10 -1.1289669e-09 -3.973673e-09 3.8013559e-09 -10.266063 0 Loop time of 17.1839 on 1 procs for 572 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 = -10.2658753199 -10.2660630603 -10.2660630603 Force two-norm initial, final = 0.0564966 1.61252e-11 Force max component initial, final = 0.0476734 1.03817e-11 Final line search alpha, max atom move = 1 1.03817e-11 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.703 | 16.703 | 16.703 | 0.0 | 97.20 Neigh | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.35 Comm | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.74 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.01 Other | | 0.2916 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139582 ave 139582 max 139582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139582 Ave neighs/atom = 1203.29 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 : 1070764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070764 -10.268881 -10.268881 -5.2933072 8.003666 -9.2426617 -14.640926 -10.268881 0 1070800 -10.268999 -10.268999 -0.68558566 -0.65305578 -1.1587319 -0.24496926 -10.268999 0 1070900 -10.269005 -10.269005 -0.42849368 -0.47920514 -0.46925052 -0.33702537 -10.269005 0 1071000 -10.269006 -10.269006 0.14112715 0.20152493 0.15175973 0.070096792 -10.269006 0 1071100 -10.269006 -10.269006 0.0051962496 -0.018403417 -0.034139086 0.068131251 -10.269006 0 1071200 -10.269006 -10.269006 0.01860518 -0.0025878145 -0.0013774964 0.059780852 -10.269006 0 1071300 -10.269006 -10.269006 -0.0012206889 -0.00054843204 -0.00055580805 -0.0025578266 -10.269006 0 1071400 -10.269006 -10.269006 0.0030551842 0.0014591334 0.0013976106 0.0063088085 -10.269006 0 1071500 -10.269006 -10.269006 8.931278e-05 -5.4685762e-05 0.00023415271 8.8471391e-05 -10.269006 0 1071600 -10.269006 -10.269006 0.00016189388 7.8032235e-05 0.00019513074 0.00021251868 -10.269006 0 1071700 -10.269006 -10.269006 1.6621025e-07 -1.4377792e-06 1.1200221e-06 8.163879e-07 -10.269006 0 1071800 -10.269006 -10.269006 1.3843695e-08 -3.081952e-08 6.5630625e-08 6.7199796e-09 -10.269006 0 1071900 -10.269006 -10.269006 -1.7596801e-08 -1.3098035e-08 -7.1176345e-10 -3.8980605e-08 -10.269006 0 1072000 -10.269006 -10.269006 3.5863206e-10 1.4626199e-10 1.7516262e-10 7.5447155e-10 -10.269006 0 1072008 -10.269006 -10.269006 -1.3825016e-10 -1.5132719e-10 -1.4825758e-10 -1.1516572e-10 -10.269006 0 Loop time of 37.9385 on 1 procs for 1244 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2688808316 -10.2690061409 -10.2690061409 Force two-norm initial, final = 0.0506037 6.61899e-13 Force max component initial, final = 0.0382465 3.95147e-13 Final line search alpha, max atom move = 1 3.95147e-13 Iterations, force evaluations = 1244 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.995 | 36.995 | 36.995 | 0.0 | 97.51 Neigh | 0.031896 | 0.031896 | 0.031896 | 0.0 | 0.08 Comm | 0.25308 | 0.25308 | 0.25308 | 0.0 | 0.67 Output | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.00 Modify | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.01 Other | | 0.6546 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139343 ave 139343 max 139343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139343 Ave neighs/atom = 1201.23 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 : 1072008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072008 -10.270305 -10.270305 -2.3760604 9.104137 -9.4489089 -6.7834094 -10.270305 0 1072100 -10.27034 -10.27034 0.14794376 0.17513396 0.11527213 0.1534252 -10.27034 0 1072200 -10.270341 -10.270341 -0.13450322 -0.20856783 -0.052522731 -0.14241909 -10.270341 0 1072300 -10.270341 -10.270341 -0.0040137489 0.002691345 -0.070515921 0.055783329 -10.270341 0 1072400 -10.270341 -10.270341 -0.035689317 -0.06006729 -0.050245668 0.0032450073 -10.270341 0 1072500 -10.270341 -10.270341 0.00061365047 0.0007635674 0.00080116218 0.00027622184 -10.270341 0 1072600 -10.270341 -10.270341 -0.00044584167 -0.00038211909 -0.00036628622 -0.00058911971 -10.270341 0 1072700 -10.270341 -10.270341 1.3724849e-05 1.2531026e-05 1.0108533e-05 1.8534988e-05 -10.270341 0 1072727 -10.270341 -10.270341 6.2727694e-07 1.3039333e-06 1.6544437e-06 -1.0765462e-06 -10.270341 0 Loop time of 22.6224 on 1 procs for 719 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 = -10.2703050454 -10.270341029 -10.270341029 Force two-norm initial, final = 0.0388354 6.96632e-09 Force max component initial, final = 0.0246788 4.32172e-09 Final line search alpha, max atom move = 0.5 2.16086e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 97.19 Neigh | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 0.04 Comm | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.88 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 0.4244 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139351 ave 139351 max 139351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139351 Ave neighs/atom = 1201.3 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072727 -10.269232 -10.269232 2.1311778 9.7303772 -8.847048 5.5102042 -10.269232 0 1072800 -10.26926 -10.26926 -0.1597989 -0.18321263 -0.20630268 -0.089881401 -10.26926 0 1072900 -10.26926 -10.26926 -0.00036959494 -0.13092851 -0.01287378 0.1426935 -10.26926 0 1073000 -10.269261 -10.269261 -0.01902858 -0.1231056 0.021836786 0.044183077 -10.269261 0 1073100 -10.269261 -10.269261 0.048925664 0.012685094 0.11626364 0.017828255 -10.269261 0 1073200 -10.269261 -10.269261 -0.0077602564 -0.021980774 0.00078955291 -0.002089548 -10.269261 0 1073300 -10.269261 -10.269261 0.00030845078 0.00037366374 0.00076941129 -0.0002177227 -10.269261 0 Loop time of 18.6318 on 1 procs for 573 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 = -10.2692316145 -10.269261078 -10.269261078 Force two-norm initial, final = 0.0374672 2.43099e-06 Force max component initial, final = 0.025412 2.01e-06 Final line search alpha, max atom move = 1 2.01e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.06 Neigh | 0.030509 | 0.030509 | 0.030509 | 0.0 | 0.16 Comm | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.46 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.2439 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139433 ave 139433 max 139433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139433 Ave neighs/atom = 1202.01 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 : 1073300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073300 -10.265214 -10.265214 7.5994191 9.4991966 -7.4388281 20.737889 -10.265214 0 1073400 -10.265434 -10.265434 -0.30458806 -0.22286061 -0.99062342 0.29971984 -10.265434 0 1073500 -10.265438 -10.265438 -0.10946351 -0.071720187 -0.40761237 0.15094203 -10.265438 0 1073600 -10.265439 -10.265439 -0.020935597 -0.12345094 -0.023162388 0.083806538 -10.265439 0 1073700 -10.265439 -10.265439 -0.0067702004 -0.011081693 0.00020007393 -0.0094289821 -10.265439 0 1073800 -10.265439 -10.265439 0.020962632 0.017699811 0.008986497 0.036201588 -10.265439 0 1073900 -10.265439 -10.265439 3.379075e-05 1.1479248e-05 5.034518e-05 3.9547823e-05 -10.265439 0 1074000 -10.265439 -10.265439 1.2023278e-05 -3.7179215e-05 6.759889e-05 5.6501602e-06 -10.265439 0 1074100 -10.265439 -10.265439 2.4481257e-05 1.5736858e-05 2.751978e-05 3.0187132e-05 -10.265439 0 1074107 -10.265439 -10.265439 4.0457307e-06 9.1138028e-06 4.3404253e-06 -1.3170359e-06 -10.265439 0 Loop time of 25.4359 on 1 procs for 807 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2652136076 -10.2654389508 -10.2654389508 Force two-norm initial, final = 0.0639535 2.74448e-08 Force max component initial, final = 0.0541631 2.38063e-08 Final line search alpha, max atom move = 1 2.38063e-08 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.517 | 24.517 | 24.517 | 0.0 | 96.39 Neigh | 0.059607 | 0.059607 | 0.059607 | 0.0 | 0.23 Comm | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.82 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.020512 | 0.020512 | 0.020512 | 0.0 | 0.08 Other | | 0.6285 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 1074107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074107 -10.258663 -10.258663 12.749336 8.2146918 -5.5004058 35.533722 -10.258663 0 1074200 -10.25925 -10.25925 0.8405922 -0.61461904 3.5535964 -0.41720077 -10.25925 0 1074300 -10.259256 -10.259256 -0.0066715576 0.026753801 -0.026424333 -0.02034414 -10.259256 0 1074400 -10.259256 -10.259256 -0.029060151 -0.043158263 -0.0203762 -0.023645991 -10.259256 0 1074500 -10.259256 -10.259256 0.00021610114 -0.0064667653 0.0036485694 0.0034664993 -10.259256 0 1074600 -10.259256 -10.259256 -0.0045263718 -0.0080429674 -0.0069957557 0.0014596078 -10.259256 0 1074700 -10.259256 -10.259256 -0.0017036286 -0.0012333655 -0.0014816349 -0.0023958854 -10.259256 0 1074800 -10.259256 -10.259256 -7.6678793e-06 2.947613e-05 -2.8524259e-05 -2.3955508e-05 -10.259256 0 1074813 -10.259256 -10.259256 2.596155e-10 -1.7825588e-07 1.2997006e-07 4.9064672e-08 -10.259256 0 Loop time of 19.5151 on 1 procs for 706 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.258662635 -10.2592564687 -10.2592564687 Force two-norm initial, final = 0.0986869 1.79491e-08 Force max component initial, final = 0.0928289 3.8683e-09 Final line search alpha, max atom move = 0.5 1.93415e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 97.06 Neigh | 0.080005 | 0.080005 | 0.080005 | 0.0 | 0.41 Comm | 0.14139 | 0.14139 | 0.14139 | 0.0 | 0.72 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 0.3508 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139314 ave 139314 max 139314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139314 Ave neighs/atom = 1200.98 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 : 1074813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074813 -10.250639 -10.250639 16.279961 6.1111771 -3.6086987 46.337404 -10.250639 0 1074900 -10.251578 -10.251578 0.13745363 0.021277533 0.41669198 -0.025608612 -10.251578 0 1075000 -10.251586 -10.251586 0.025222508 0.023000471 0.14744052 -0.09477347 -10.251586 0 1075100 -10.251587 -10.251587 0.002088718 -0.0019326489 0.00079044491 0.007408358 -10.251587 0 1075200 -10.251587 -10.251587 1.6493944e-05 0.00029636157 0.00024302343 -0.00048990316 -10.251587 0 1075300 -10.251587 -10.251587 -4.0344625e-05 -0.00019343436 -0.0002993684 0.00037176889 -10.251587 0 1075400 -10.251587 -10.251587 6.5308651e-05 2.8065812e-05 8.0896461e-05 8.696368e-05 -10.251587 0 1075500 -10.251587 -10.251587 -1.5250455e-08 5.5752266e-07 1.2103934e-06 -1.8136675e-06 -10.251587 0 1075519 -10.251587 -10.251587 -1.5197686e-09 -2.027894e-08 2.5604283e-08 -9.8846491e-09 -10.251587 0 Loop time of 19.4223 on 1 procs for 706 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2506386873 -10.2515865626 -10.2515865626 Force two-norm initial, final = 0.125536 8.98654e-10 Force max component initial, final = 0.121101 1.78332e-10 Final line search alpha, max atom move = 0.5 8.91661e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 97.30 Neigh | 0.059873 | 0.059873 | 0.059873 | 0.0 | 0.31 Comm | 0.13796 | 0.13796 | 0.13796 | 0.0 | 0.71 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 0.3246 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139201 ave 139201 max 139201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139201 Ave neighs/atom = 1200.01 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 : 1075519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075519 -10.242226 -10.242226 17.81265 3.7204502 -2.124621 51.842121 -10.242226 0 1075600 -10.243342 -10.243342 -0.012861584 0.15110054 -0.11336161 -0.076323681 -10.243342 0 1075700 -10.243359 -10.243359 0.031935214 0.20342708 0.012233429 -0.11985487 -10.243359 0 1075800 -10.243361 -10.243361 -0.10591427 0.1629135 -0.2123546 -0.2683017 -10.243361 0 1075900 -10.243362 -10.243362 -0.31684765 -0.093054084 -0.28931153 -0.56817734 -10.243362 0 1076000 -10.243362 -10.243362 0.0020496888 0.0028691536 0.0030015327 0.00027838012 -10.243362 0 1076035 -10.243362 -10.243362 0.0013490544 0.0026782315 0.0028702639 -0.0015013323 -10.243362 0 Loop time of 13.9497 on 1 procs for 516 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 = -10.2422261927 -10.2433617313 -10.2433617313 Force two-norm initial, final = 0.139321 1.16598e-05 Force max component initial, final = 0.135558 7.50954e-06 Final line search alpha, max atom move = 1 7.50954e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 97.09 Neigh | 0.081989 | 0.081989 | 0.081989 | 0.0 | 0.59 Comm | 0.084615 | 0.084615 | 0.084615 | 0.0 | 0.61 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.2374 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139133 ave 139133 max 139133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139133 Ave neighs/atom = 1199.42 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 : 1076035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076035 -10.234151 -10.234151 17.715591 1.5871634 -1.1037531 52.663363 -10.234151 0 1076100 -10.235259 -10.235259 -2.0221597 1.9640975 -2.0809668 -5.9496098 -10.235259 0 1076200 -10.235289 -10.235289 0.032644102 -0.32063364 -0.092821482 0.51138742 -10.235289 0 1076300 -10.23529 -10.23529 0.041317315 -0.036946702 0.011252267 0.14964638 -10.23529 0 1076400 -10.23529 -10.23529 -0.0020649052 0.0063505795 0.0086862592 -0.021231554 -10.23529 0 1076500 -10.23529 -10.23529 -0.0076058901 -0.0097830335 -0.0043512149 -0.008683422 -10.23529 0 1076600 -10.23529 -10.23529 -0.0050262035 -0.0073432681 -0.0044635129 -0.0032718297 -10.23529 0 1076700 -10.23529 -10.23529 -0.0036909193 0.015834665 -0.010739505 -0.016167918 -10.23529 0 1076800 -10.23529 -10.23529 -8.3081291e-05 -0.00025522494 -0.00027714445 0.00028312552 -10.23529 0 1076900 -10.23529 -10.23529 -1.1732906e-05 9.6505079e-05 -5.7177942e-05 -7.4525856e-05 -10.23529 0 1077000 -10.23529 -10.23529 5.2804401e-08 -5.0506502e-09 1.1471741e-07 4.8746442e-08 -10.23529 0 1077100 -10.23529 -10.23529 1.1771024e-09 3.1561493e-09 1.1711007e-09 -7.9594277e-10 -10.23529 0 1077200 -10.23529 -10.23529 5.7595538e-09 6.9925408e-09 4.3179102e-09 5.9682105e-09 -10.23529 0 1077300 -10.23529 -10.23529 7.0990418e-10 2.2053904e-09 1.1154243e-09 -1.1911021e-09 -10.23529 0 1077400 -10.23529 -10.23529 7.6794451e-10 -4.7121019e-10 1.0260241e-09 1.7490197e-09 -10.23529 0 1077443 -10.23529 -10.23529 -2.0356763e-12 5.9470882e-12 -2.9491541e-11 1.7437424e-11 -10.23529 0 Loop time of 38.1446 on 1 procs for 1408 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2341510129 -10.2352904984 -10.2352904984 Force two-norm initial, final = 0.141131 1.3021e-12 Force max component initial, final = 0.137787 3.18193e-13 Final line search alpha, max atom move = 0.5 1.59096e-13 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.241 | 37.241 | 37.241 | 0.0 | 97.63 Neigh | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.27 Comm | 0.21233 | 0.21233 | 0.21233 | 0.0 | 0.56 Output | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.00 Modify | 0.003242 | 0.003242 | 0.003242 | 0.0 | 0.01 Other | | 0.5859 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 1077443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077443 -10.226784 -10.226784 16.580542 0.0065066907 -0.45058772 50.185706 -10.226784 0 1077500 -10.227783 -10.227783 0.34651525 0.302669 0.47771602 0.25916072 -10.227783 0 1077600 -10.227804 -10.227804 0.073846401 0.010701139 0.11206876 0.098769303 -10.227804 0 1077700 -10.227804 -10.227804 -0.048127784 0.018673862 -0.02260607 -0.14045114 -10.227804 0 1077800 -10.227804 -10.227804 -0.037208782 -0.12724487 -0.018181379 0.033799901 -10.227804 0 1077900 -10.227804 -10.227804 0.023175817 -0.041338184 0.041507093 0.069358543 -10.227804 0 1078000 -10.227804 -10.227804 -0.0012913385 -0.00059011485 -0.00033360991 -0.0029502906 -10.227804 0 1078100 -10.227804 -10.227804 -0.00025176498 4.5018855e-05 -0.00028291242 -0.00051740137 -10.227804 0 1078149 -10.227804 -10.227804 2.5063691e-08 -1.568978e-05 -8.0998331e-06 2.3864804e-05 -10.227804 0 Loop time of 22.3476 on 1 procs for 706 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2267837565 -10.2278041524 -10.2278041524 Force two-norm initial, final = 0.134392 6.75246e-07 Force max component initial, final = 0.131385 1.39234e-07 Final line search alpha, max atom move = 0.5 6.96171e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.835 | 21.835 | 21.835 | 0.0 | 97.71 Neigh | 0.057901 | 0.057901 | 0.057901 | 0.0 | 0.26 Comm | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.57 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 0.3259 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 1197.94 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 : 1078149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078149 -10.220276 -10.220276 14.843742 -1.1144653 -0.096515995 45.742209 -10.220276 0 1078200 -10.221094 -10.221094 0.37138224 -0.38871556 1.0701391 0.43272314 -10.221094 0 1078300 -10.221118 -10.221118 -0.30517759 -0.51248516 -0.35310698 -0.049940638 -10.221118 0 1078400 -10.221119 -10.221119 -0.22087195 -0.30274156 -0.24084133 -0.11903294 -10.221119 0 1078500 -10.22112 -10.22112 0.054885561 0.054563213 0.050638019 0.059455451 -10.22112 0 1078600 -10.22112 -10.22112 -0.0010217431 -0.0010833012 -0.00032896596 -0.0016529622 -10.22112 0 1078700 -10.22112 -10.22112 -9.3110364e-05 0.00030954883 -0.00027880787 -0.00031007205 -10.22112 0 1078800 -10.22112 -10.22112 1.2158564e-06 1.1878907e-06 1.0273782e-05 -7.814104e-06 -10.22112 0 1078855 -10.22112 -10.22112 2.1525858e-09 6.3677868e-09 -1.0813621e-08 1.0903591e-08 -10.22112 0 Loop time of 20.0218 on 1 procs for 706 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2202755183 -10.2211201466 -10.2211201466 Force two-norm initial, final = 0.122516 4.00778e-09 Force max component initial, final = 0.119824 9.03625e-10 Final line search alpha, max atom move = 0.5 4.51812e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.479 | 19.479 | 19.479 | 0.0 | 97.29 Neigh | 0.081797 | 0.081797 | 0.081797 | 0.0 | 0.41 Comm | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.79 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 0.3011 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078855 -10.222132 -10.222132 -2.032439 -0.48628387 0.7136059 -6.3246389 -10.222132 0 1078900 -10.22215 -10.22215 0.11074316 -0.024897329 0.19555212 0.1615747 -10.22215 0 1079000 -10.222151 -10.222151 0.0065908719 0.031793443 -0.089088121 0.077067293 -10.222151 0 1079100 -10.222151 -10.222151 -0.011893321 0.015687157 0.011518303 -0.062885423 -10.222151 0 1079200 -10.222151 -10.222151 -0.053697176 -0.030899796 -0.10184589 -0.028345847 -10.222151 0 1079300 -10.222151 -10.222151 -0.0015107599 -0.0050765779 0.0017475551 -0.001203257 -10.222151 0 1079400 -10.222151 -10.222151 -0.00010919389 -0.00033309555 7.9000919e-05 -7.348703e-05 -10.222151 0 1079500 -10.222151 -10.222151 -7.5904159e-06 -2.2907468e-05 1.2754934e-05 -1.2618714e-05 -10.222151 0 1079600 -10.222151 -10.222151 -6.9875009e-08 1.6150967e-08 5.1737049e-07 -7.4314648e-07 -10.222151 0 1079602 -10.222151 -10.222151 1.3703246e-05 2.2805625e-05 -7.9065301e-06 2.6210641e-05 -10.222151 0 Loop time of 20.823 on 1 procs for 747 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2221324816 -10.2221513457 -10.2221513457 Force two-norm initial, final = 0.0170829 9.35746e-08 Force max component initial, final = 0.0165769 6.86985e-08 Final line search alpha, max atom move = 1 6.86985e-08 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.444 | 20.444 | 20.444 | 0.0 | 98.18 Neigh | 0.0037682 | 0.0037682 | 0.0037682 | 0.0 | 0.02 Comm | 0.095882 | 0.095882 | 0.095882 | 0.0 | 0.46 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.01 Other | | 0.2777 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079602 -10.215694 -10.215694 12.904674 -1.7652788 0.26982452 40.209475 -10.215694 0 1079700 -10.216345 -10.216345 0.51807113 0.050849799 0.45291614 1.0504474 -10.216345 0 1079800 -10.216348 -10.216348 -0.0054311762 -0.0094516925 -0.0083961982 0.0015543622 -10.216348 0 1079900 -10.216349 -10.216349 0.0099895835 0.010631487 0.012611776 0.0067254875 -10.216349 0 1080000 -10.216349 -10.216349 0.015712194 -0.0053445657 0.064992883 -0.012511737 -10.216349 0 1080100 -10.216349 -10.216349 0.0030392887 0.0011741374 0.0068594344 0.0010842943 -10.216349 0 1080200 -10.216349 -10.216349 0.00019667873 -0.00016456757 0.00048781642 0.00026678733 -10.216349 0 1080300 -10.216349 -10.216349 0.0004965588 6.1833389e-06 0.00071922431 0.00076426875 -10.216349 0 1080303 -10.216349 -10.216349 -0.00022704823 -0.00039003729 4.4295422e-05 -0.00033540283 -10.216349 0 Loop time of 19.3404 on 1 procs for 701 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 = -10.2156935416 -10.2163485413 -10.2163485413 Force two-norm initial, final = 0.107759 2.32505e-06 Force max component initial, final = 0.10538 1.02279e-06 Final line search alpha, max atom move = 1 1.02279e-06 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 97.16 Neigh | 0.065019 | 0.065019 | 0.065019 | 0.0 | 0.34 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.61 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.01 Other | | 0.3636 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 1080303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080303 -10.210939 -10.210939 10.953988 -2.0200271 0.33017226 34.55182 -10.210939 0 1080400 -10.211413 -10.211413 -0.3482492 -1.237792 0.39125347 -0.19820908 -10.211413 0 1080500 -10.211423 -10.211423 -0.28885515 -0.048259689 -1.137357 0.31905122 -10.211423 0 1080600 -10.211425 -10.211425 -0.13975271 -0.23967365 -0.1925828 0.012998301 -10.211425 0 1080700 -10.211426 -10.211426 -0.00088802272 -0.0054527023 0.0059704036 -0.0031817695 -10.211426 0 1080800 -10.211426 -10.211426 -0.0024899271 0.00099541951 -0.0056613985 -0.0028038023 -10.211426 0 1080900 -10.211426 -10.211426 -0.000607604 -0.014667948 0.0060202295 0.0068249063 -10.211426 0 1081000 -10.211426 -10.211426 0.0097757328 0.0060022227 0.0095314204 0.013793555 -10.211426 0 1081100 -10.211426 -10.211426 -0.0025010801 -0.0039898457 -0.0038372981 0.00032390336 -10.211426 0 1081200 -10.211426 -10.211426 -0.00013104617 -0.00023610788 -0.00017902694 2.1996322e-05 -10.211426 0 1081300 -10.211426 -10.211426 -3.2473874e-06 -5.0741479e-06 -3.8413318e-06 -8.2668262e-07 -10.211426 0 1081360 -10.211426 -10.211426 -2.4657e-10 2.8248948e-08 -1.3242475e-08 -1.5746184e-08 -10.211426 0 Loop time of 29.7663 on 1 procs for 1057 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2109394068 -10.2114257112 -10.2114257112 Force two-norm initial, final = 0.0926622 1.28704e-09 Force max component initial, final = 0.0905983 2.91224e-10 Final line search alpha, max atom move = 0.5 1.45612e-10 Iterations, force evaluations = 1057 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.073 | 29.073 | 29.073 | 0.0 | 97.67 Neigh | 0.081803 | 0.081803 | 0.081803 | 0.0 | 0.27 Comm | 0.21584 | 0.21584 | 0.21584 | 0.0 | 0.73 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 0.3931 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 1197.84 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 : 1081360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081360 -10.207023 -10.207023 9.0098053 -2.0099243 0.30787342 28.731467 -10.207023 0 1081400 -10.207344 -10.207344 -0.43049911 -0.2336308 -0.87244325 -0.18542329 -10.207344 0 1081500 -10.207358 -10.207358 -0.096543491 -0.08126667 -0.094269302 -0.1140945 -10.207358 0 1081600 -10.207362 -10.207362 0.029814831 -0.33246576 0.24861184 0.17329842 -10.207362 0 1081700 -10.207363 -10.207363 0.093810083 0.09141208 0.18752667 0.0024915008 -10.207363 0 1081800 -10.207363 -10.207363 -0.066822892 -0.095896818 -0.025865864 -0.078705994 -10.207363 0 1081900 -10.207363 -10.207363 -0.046222826 -0.050383085 -0.047493488 -0.040791905 -10.207363 0 1082000 -10.207363 -10.207363 0.0074234452 0.014930763 0.011610012 -0.004270439 -10.207363 0 1082100 -10.207363 -10.207363 -0.0034169456 -0.0042285782 -0.0030291727 -0.002993086 -10.207363 0 1082200 -10.207363 -10.207363 6.5920485e-05 1.0989834e-05 8.9987681e-05 9.678394e-05 -10.207363 0 1082241 -10.207363 -10.207363 -5.483225e-05 -0.00012649226 -5.5263507e-05 1.7259021e-05 -10.207363 0 Loop time of 26.0345 on 1 procs for 881 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 = -10.2070227535 -10.2073629821 -10.2073629821 Force two-norm initial, final = 0.0771116 4.3344e-07 Force max component initial, final = 0.0753703 3.31962e-07 Final line search alpha, max atom move = 1 3.31962e-07 Iterations, force evaluations = 881 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.476 | 25.476 | 25.476 | 0.0 | 97.85 Neigh | 0.037059 | 0.037059 | 0.037059 | 0.0 | 0.14 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.61 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 0.01 Other | | 0.3594 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138965 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 1197.97 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 : 1082241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082241 -10.203903 -10.203903 7.1562893 -1.8074362 0.26185625 23.014448 -10.203903 0 1082300 -10.204119 -10.204119 0.046478823 0.12395978 0.0046823554 0.010794335 -10.204119 0 1082400 -10.204124 -10.204124 0.022025464 0.027508188 0.10575225 -0.067184044 -10.204124 0 1082500 -10.204124 -10.204124 -0.056264499 -0.13997177 -0.06328978 0.034468054 -10.204124 0 1082600 -10.204124 -10.204124 0.0052105534 -0.00056594295 0.0021669878 0.014030615 -10.204124 0 1082700 -10.204124 -10.204124 0.0051688302 0.015988142 -0.005990111 0.0055084599 -10.204124 0 1082800 -10.204124 -10.204124 -0.00077570007 -0.004162713 0.0059006135 -0.0040650006 -10.204124 0 1082900 -10.204124 -10.204124 -0.0037884644 -0.0055138301 -0.0058328791 -1.868411e-05 -10.204124 0 1083000 -10.204124 -10.204124 0.00024001721 -0.0010809692 6.9649817e-05 0.001731371 -10.204124 0 1083100 -10.204124 -10.204124 8.6161323e-05 3.7626785e-05 0.00013211251 8.8744675e-05 -10.204124 0 1083200 -10.204124 -10.204124 7.1655433e-07 -1.117887e-05 2.7369428e-05 -1.4040896e-05 -10.204124 0 1083300 -10.204124 -10.204124 -3.0982278e-07 3.6774842e-06 1.2322347e-06 -5.8391873e-06 -10.204124 0 1083304 -10.204124 -10.204124 1.1024627e-08 6.8412117e-08 -5.5112451e-08 1.9774215e-08 -10.204124 0 Loop time of 27.5281 on 1 procs for 1063 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2039026055 -10.2041237315 -10.2041237315 Force two-norm initial, final = 0.061808 1.71758e-08 Force max component initial, final = 0.0603959 3.45341e-09 Final line search alpha, max atom move = 0.5 1.72671e-09 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.912 | 26.912 | 26.912 | 0.0 | 97.76 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.14 Comm | 0.17597 | 0.17597 | 0.17597 | 0.0 | 0.64 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.0022326 | 0.0022326 | 0.0022326 | 0.0 | 0.01 Other | | 0.3989 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 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 : 1083304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083304 -10.201539 -10.201539 5.40295 -1.4633339 0.2132675 17.458916 -10.201539 0 1083400 -10.201667 -10.201667 0.27039316 0.074933802 0.37623557 0.36001011 -10.201667 0 1083500 -10.201668 -10.201668 -0.01068254 -0.13417601 0.076921841 0.025206554 -10.201668 0 1083600 -10.201668 -10.201668 -0.12415332 -0.18724034 -0.20102551 0.015805898 -10.201668 0 1083700 -10.201668 -10.201668 0.010295921 -0.0020725905 0.019910132 0.013050221 -10.201668 0 1083800 -10.201668 -10.201668 -0.001477973 -0.0020163081 -0.00020039297 -0.0022172179 -10.201668 0 1083900 -10.201668 -10.201668 0.00063503316 -1.7376258e-05 0.00097668677 0.00094578897 -10.201668 0 1084000 -10.201668 -10.201668 -0.0012939936 -0.00067862326 -0.0012459418 -0.0019574158 -10.201668 0 1084030 -10.201668 -10.201668 -1.3242513e-06 4.4686563e-07 -8.4545367e-07 -3.5741657e-06 -10.201668 0 Loop time of 20.004 on 1 procs for 726 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2015391018 -10.2016684514 -10.2016684514 Force two-norm initial, final = 0.046911 1.3725e-07 Force max component initial, final = 0.0458309 3.10636e-08 Final line search alpha, max atom move = 0.5 1.55318e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 98.03 Neigh | 0.03963 | 0.03963 | 0.03963 | 0.0 | 0.20 Comm | 0.089728 | 0.089728 | 0.089728 | 0.0 | 0.45 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.2633 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 1197.15 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 : 1084030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084030 -10.199899 -10.199899 3.6898963 -1.100621 0.11835043 12.05196 -10.199899 0 1084100 -10.199962 -10.199962 0.010997976 0.050035951 -0.050150273 0.033108249 -10.199962 0 1084200 -10.199962 -10.199962 -0.074512962 -0.019995787 -0.12879546 -0.074747633 -10.199962 0 1084300 -10.199962 -10.199962 -0.022865813 -0.015086591 -0.031813593 -0.021697255 -10.199962 0 1084400 -10.199963 -10.199963 0.0036017435 -0.045614949 -0.038205451 0.09462563 -10.199963 0 1084500 -10.199963 -10.199963 -0.0026562997 0.015725959 -0.012762192 -0.010932666 -10.199963 0 1084600 -10.199963 -10.199963 -0.0021107597 -0.015720657 0.0059350232 0.0034533547 -10.199963 0 1084700 -10.199963 -10.199963 0.0018529572 0.0059113296 0.0021908362 -0.0025432941 -10.199963 0 1084800 -10.199963 -10.199963 -0.00043403953 0.00012648142 -0.00020524136 -0.0012233587 -10.199963 0 1084900 -10.199963 -10.199963 -4.1232802e-06 -3.3496017e-06 -7.8543714e-06 -1.1658677e-06 -10.199963 0 1085000 -10.199963 -10.199963 -3.5665077e-07 2.7199435e-07 9.6256015e-08 -1.4382027e-06 -10.199963 0 1085070 -10.199963 -10.199963 -4.1536969e-08 -8.1092594e-08 5.2782927e-08 -9.630124e-08 -10.199963 0 Loop time of 25.0787 on 1 procs for 1040 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 = -10.1998992644 -10.1999626059 -10.1999626059 Force two-norm initial, final = 0.0324114 3.59116e-10 Force max component initial, final = 0.0316449 2.52859e-10 Final line search alpha, max atom move = 1 2.52859e-10 Iterations, force evaluations = 1040 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.522 | 24.522 | 24.522 | 0.0 | 97.78 Neigh | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.06 Comm | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.62 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.011495 | 0.011495 | 0.011495 | 0.0 | 0.05 Other | | 0.3751 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 1196.86 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 : 1085070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085070 -10.198959 -10.198959 2.1259291 -0.6127578 0.087753425 6.9027916 -10.198959 0 1085100 -10.198978 -10.198978 0.017286613 0.18160373 0.15339182 -0.28313572 -10.198978 0 1085200 -10.19898 -10.19898 -0.28364377 -0.57679754 -0.19919317 -0.074940604 -10.19898 0 1085300 -10.19898 -10.19898 -0.0067761297 0.034057967 -0.043288964 -0.011097392 -10.19898 0 1085400 -10.198981 -10.198981 0.01701337 0.014233704 0.034028956 0.0027774505 -10.198981 0 1085500 -10.198981 -10.198981 -0.0017849957 -0.014118467 0.0031837536 0.0055797265 -10.198981 0 1085600 -10.198981 -10.198981 -0.0045383922 -0.00011922436 0.01483103 -0.028326982 -10.198981 0 1085700 -10.198981 -10.198981 -0.0016448789 0.010217911 -0.0063180873 -0.00883446 -10.198981 0 1085800 -10.198981 -10.198981 0.0075044218 0.0028466874 0.0013676869 0.018298891 -10.198981 0 1085900 -10.198981 -10.198981 0.0010576617 0.00075848219 0.00065682326 0.0017576796 -10.198981 0 1086000 -10.198981 -10.198981 0.0019074397 0.0020270229 0.0021466972 0.0015485991 -10.198981 0 1086100 -10.198981 -10.198981 3.778675e-05 4.3981537e-05 4.7781286e-05 2.1597428e-05 -10.198981 0 1086127 -10.198981 -10.198981 4.7225484e-09 -1.0112876e-06 1.0414359e-06 -1.5980661e-08 -10.198981 0 Loop time of 26.7891 on 1 procs for 1057 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1989588925 -10.1989805481 -10.1989805481 Force two-norm initial, final = 0.0185697 1.18665e-08 Force max component initial, final = 0.0181277 2.7352e-09 Final line search alpha, max atom move = 0.5 1.3676e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.31 | 26.31 | 26.31 | 0.0 | 98.21 Neigh | 0.01402 | 0.01402 | 0.01402 | 0.0 | 0.05 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.45 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.0027409 | 0.0027409 | 0.0027409 | 0.0 | 0.01 Other | | 0.3397 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 1197.06 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 : 1086127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086127 -10.198704 -10.198704 0.58089712 -0.17168193 0.0050841328 1.9092892 -10.198704 0 1086200 -10.198707 -10.198707 0.0008739805 -0.0041547947 -0.00068865736 0.0074653935 -10.198707 0 1086300 -10.198707 -10.198707 -4.3510948e-05 0.00017813543 -0.00024625156 -6.241671e-05 -10.198707 0 1086400 -10.198707 -10.198707 0.00035664525 0.0002721762 0.00054916838 0.00024859117 -10.198707 0 1086481 -10.198707 -10.198707 1.9900664e-06 -3.8781086e-06 7.823673e-07 9.0659406e-06 -10.198707 0 Loop time of 9.4203 on 1 procs for 354 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1987042218 -10.1987066878 -10.1987066878 Force two-norm initial, final = 0.00518323 3.08721e-08 Force max component initial, final = 0.00501456 2.38108e-08 Final line search alpha, max atom move = 0.5 1.19054e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2066 | 9.2066 | 9.2066 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053867 | 0.053867 | 0.053867 | 0.0 | 0.57 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.159 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138802 ave 138802 max 138802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138802 Ave neighs/atom = 1196.57 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086481 -10.199132 -10.199132 -0.90904915 0.27796708 -0.059665267 -2.9454493 -10.199132 0 1086500 -10.199136 -10.199136 0.032733001 0.10854002 -0.015271816 0.0049307939 -10.199136 0 1086600 -10.199136 -10.199136 -0.010852904 -0.00057803609 -0.01504045 -0.016940226 -10.199136 0 1086700 -10.199136 -10.199136 0.00058332759 -0.0067757909 0.0079878394 0.00053793429 -10.199136 0 1086800 -10.199137 -10.199137 0.009247173 0.014130497 0.0074753633 0.0061356588 -10.199137 0 1086900 -10.199137 -10.199137 0.0020900147 0.0023877278 0.0045602513 -0.00067793487 -10.199137 0 1086924 -10.199137 -10.199137 -0.00060838671 -0.00012458777 -0.00076517504 -0.00093539732 -10.199137 0 Loop time of 11.9548 on 1 procs for 443 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 = -10.1991317611 -10.1991365067 -10.1991365067 Force two-norm initial, final = 0.00795267 4.18604e-06 Force max component initial, final = 0.00773614 2.45679e-06 Final line search alpha, max atom move = 1 2.45679e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.693 | 11.693 | 11.693 | 0.0 | 97.81 Neigh | 0.0048327 | 0.0048327 | 0.0048327 | 0.0 | 0.04 Comm | 0.051774 | 0.051774 | 0.051774 | 0.0 | 0.43 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.01 Other | | 0.2041 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138793 ave 138793 max 138793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138793 Ave neighs/atom = 1196.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086924 -10.200249 -10.200249 -2.3538722 0.72840281 -0.11614657 -7.6738728 -10.200249 0 1087000 -10.200277 -10.200277 -0.013489888 -0.093330125 -0.037096759 0.089957218 -10.200277 0 1087100 -10.200277 -10.200277 0.019413603 0.0059117966 0.024820697 0.027508314 -10.200277 0 1087200 -10.200277 -10.200277 0.0072770627 0.052922453 -0.010139479 -0.020951786 -10.200277 0 1087300 -10.200277 -10.200277 -0.00015113281 0.00054089872 0.0012269184 -0.0022212155 -10.200277 0 1087400 -10.200277 -10.200277 0.00029042789 5.283189e-05 -0.00034389055 0.0011623423 -10.200277 0 1087500 -10.200277 -10.200277 1.0132733e-09 6.0739776e-06 8.791697e-06 -1.4862635e-05 -10.200277 0 1087600 -10.200277 -10.200277 2.8940869e-08 -6.7300384e-09 6.5005281e-09 8.7052117e-08 -10.200277 0 1087630 -10.200277 -10.200277 -6.7994084e-10 -1.3494853e-09 -6.2335477e-10 -6.6982417e-11 -10.200277 0 Loop time of 16.8041 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2002488765 -10.2002768685 -10.2002768685 Force two-norm initial, final = 0.0206504 8.93003e-11 Force max component initial, final = 0.0201543 1.89671e-11 Final line search alpha, max atom move = 0.5 9.48356e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.421 | 16.421 | 16.421 | 0.0 | 97.72 Neigh | 0.027818 | 0.027818 | 0.027818 | 0.0 | 0.17 Comm | 0.084859 | 0.084859 | 0.084859 | 0.0 | 0.50 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.01 Other | | 0.269 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087630 -10.202073 -10.202073 -3.7940097 1.1088004 -0.16447799 -12.326352 -10.202073 0 1087700 -10.202144 -10.202144 -0.098121649 -0.059400735 -0.025641809 -0.2093224 -10.202144 0 1087800 -10.202145 -10.202145 -0.037801013 -0.0037296602 -0.041596415 -0.068076963 -10.202145 0 1087900 -10.202145 -10.202145 -0.0074011717 -0.016413043 0.0041993407 -0.0099898126 -10.202145 0 1088000 -10.202145 -10.202145 -0.068481652 -0.057407115 -0.047861679 -0.10017616 -10.202145 0 1088100 -10.202145 -10.202145 -0.00056260998 -0.0065028465 -0.0015131223 0.0063281388 -10.202145 0 1088200 -10.202145 -10.202145 0.001008697 0.00051612167 0.001385778 0.0011241913 -10.202145 0 1088300 -10.202145 -10.202145 0.00010639561 0.00019157798 0.00056237849 -0.00043476963 -10.202145 0 1088382 -10.202145 -10.202145 5.041059e-05 6.4636435e-05 5.9864327e-05 2.6731007e-05 -10.202145 0 Loop time of 18.9529 on 1 procs for 752 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 = -10.202072956 -10.2021451065 -10.2021451065 Force two-norm initial, final = 0.0331419 2.42658e-07 Force max component initial, final = 0.0323698 1.69705e-07 Final line search alpha, max atom move = 1 1.69705e-07 Iterations, force evaluations = 752 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 97.75 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 0.14 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.57 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.2891 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138846 ave 138846 max 138846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138846 Ave neighs/atom = 1196.95 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 : 1088382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088382 -10.204632 -10.204632 -5.2466139 1.398728 -0.23626497 -16.902305 -10.204632 0 1088400 -10.204751 -10.204751 -3.7491724 -3.8920858 -6.44691 -0.90852136 -10.204751 0 1088500 -10.204769 -10.204769 -0.004478558 -0.019674068 0.054119748 -0.047881354 -10.204769 0 1088600 -10.20477 -10.20477 0.009157607 0.011777532 -0.0025977064 0.018292996 -10.20477 0 1088700 -10.20477 -10.20477 -0.0048851574 -0.021755065 0.0669638 -0.059864208 -10.20477 0 1088800 -10.20477 -10.20477 -0.0029243732 -0.0027792163 -0.0037568663 -0.0022370369 -10.20477 0 1088900 -10.20477 -10.20477 -0.00024990884 -0.00065324637 -0.00063169719 0.00053521702 -10.20477 0 1088934 -10.20477 -10.20477 8.4561369e-05 -0.00018728772 -8.3887365e-05 0.00052485919 -10.20477 0 Loop time of 14.6331 on 1 procs for 552 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 = -10.2046319436 -10.2047696052 -10.2047696052 Force two-norm initial, final = 0.045413 2.39606e-06 Force max component initial, final = 0.0443783 1.37805e-06 Final line search alpha, max atom move = 1 1.37805e-06 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 97.02 Neigh | 0.085605 | 0.085605 | 0.085605 | 0.0 | 0.59 Comm | 0.079781 | 0.079781 | 0.079781 | 0.0 | 0.55 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.2688 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138777 ave 138777 max 138777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138777 Ave neighs/atom = 1196.35 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 : 1088934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088934 -10.207962 -10.207962 -6.7071541 1.5821176 -0.28233569 -21.421244 -10.207962 0 1089000 -10.208177 -10.208177 -0.44566669 0.57007366 -0.26193497 -1.6451387 -10.208177 0 1089100 -10.208186 -10.208186 -0.21027012 0.41573623 -0.39351138 -0.65303521 -10.208186 0 1089200 -10.208186 -10.208186 0.084211412 0.044762672 -0.011830878 0.21970244 -10.208186 0 1089300 -10.208187 -10.208187 0.0190564 0.061312882 0.04069342 -0.044837102 -10.208187 0 1089400 -10.208187 -10.208187 -0.010084763 -0.011619853 -0.0056518849 -0.012982552 -10.208187 0 1089500 -10.208187 -10.208187 -0.00030421597 -0.00027041224 -0.00047467945 -0.00016755623 -10.208187 0 1089600 -10.208187 -10.208187 -6.1482677e-06 -1.8683199e-05 -3.0929813e-06 3.331377e-06 -10.208187 0 1089659 -10.208187 -10.208187 9.2010871e-07 9.1579298e-07 3.4111005e-06 -1.5665673e-06 -10.208187 0 Loop time of 16.6408 on 1 procs for 725 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2079615433 -10.2081865913 -10.2081865913 Force two-norm initial, final = 0.0575098 1.1621e-08 Force max component initial, final = 0.0562288 8.95122e-09 Final line search alpha, max atom move = 0.5 4.47561e-09 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.308 | 16.308 | 16.308 | 0.0 | 98.00 Neigh | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.15 Comm | 0.099016 | 0.099016 | 0.099016 | 0.0 | 0.60 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.2077 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 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 : 1089659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089659 -10.212102 -10.212102 -8.150079 1.6566708 -0.29774871 -25.809159 -10.212102 0 1089700 -10.212421 -10.212421 -1.7823153 -2.683889 -2.5853297 -0.077727171 -10.212421 0 1089800 -10.212435 -10.212435 0.076470168 0.095969862 0.067542569 0.065898073 -10.212435 0 1089900 -10.212435 -10.212435 0.0097708561 0.033715103 -0.003388139 -0.0010143953 -10.212435 0 1090000 -10.212435 -10.212435 -0.017622058 -0.014515089 -0.032249789 -0.0061012976 -10.212435 0 1090100 -10.212435 -10.212435 0.00012394229 0.0023098656 -0.00030542799 -0.0016326107 -10.212435 0 1090200 -10.212435 -10.212435 -0.00083491505 -0.00051621607 -0.0018693965 -0.00011913253 -10.212435 0 1090300 -10.212435 -10.212435 0.0011319383 0.0012552898 0.0007622152 0.0013783098 -10.212435 0 1090365 -10.212435 -10.212435 -2.9972809e-07 -5.5973299e-07 3.1367354e-07 -6.5312482e-07 -10.212435 0 Loop time of 19.3697 on 1 procs for 706 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2121015696 -10.2124354438 -10.2124354438 Force two-norm initial, final = 0.0692434 2.3031e-07 Force max component initial, final = 0.0677247 4.44862e-08 Final line search alpha, max atom move = 0.5 2.22431e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.823 | 18.823 | 18.823 | 0.0 | 97.18 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.55 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.67 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 0.3075 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138934 ave 138934 max 138934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138934 Ave neighs/atom = 1197.71 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 : 1090365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090365 -10.217087 -10.217087 -9.617044 1.5521295 -0.30139475 -30.101867 -10.217087 0 1090400 -10.217514 -10.217514 1.7223203 5.882302 -0.14613647 -0.56920454 -10.217514 0 1090500 -10.217549 -10.217549 -0.021132239 0.053410511 0.12606849 -0.24287572 -10.217549 0 1090600 -10.21755 -10.21755 0.081306936 0.066865528 -0.022284967 0.19934025 -10.21755 0 1090700 -10.21755 -10.21755 0.038095587 0.050007347 0.054539443 0.009739972 -10.21755 0 1090800 -10.21755 -10.21755 0.014027557 -0.0088305829 -0.026102042 0.077015295 -10.21755 0 1090900 -10.21755 -10.21755 0.018183687 0.01983244 -0.0027774032 0.037496026 -10.21755 0 1091000 -10.21755 -10.21755 -0.0056884513 -0.0076168138 0.0010500446 -0.010498585 -10.21755 0 1091100 -10.21755 -10.21755 0.013304947 0.0083968998 0.0079787177 0.023539225 -10.21755 0 1091113 -10.21755 -10.21755 0.00041357058 0.00059931183 0.00043099273 0.00021040717 -10.21755 0 Loop time of 19.3685 on 1 procs for 748 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 = -10.217087112 -10.2175502179 -10.2175502179 Force two-norm initial, final = 0.0806948 2.60294e-06 Force max component initial, final = 0.0789579 1.5712e-06 Final line search alpha, max atom move = 1 1.5712e-06 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 97.59 Neigh | 0.071546 | 0.071546 | 0.071546 | 0.0 | 0.37 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.58 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.01 Other | | 0.2812 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 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 : 1091113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091113 -10.222938 -10.222938 -10.960918 1.3078204 -0.21772616 -33.972849 -10.222938 0 1091200 -10.223531 -10.223531 -0.51497168 0.20544449 -3.1266237 1.3762642 -10.223531 0 1091300 -10.223542 -10.223542 -0.64821309 -0.73217193 -0.013912887 -1.1985545 -10.223542 0 1091400 -10.223544 -10.223544 -0.039018987 0.03673187 -0.11526961 -0.038519223 -10.223544 0 1091500 -10.223544 -10.223544 -0.0050344213 -0.0010122504 -0.032984751 0.018893737 -10.223544 0 1091600 -10.223544 -10.223544 -0.011485089 -0.037376525 -0.0049275021 0.0078487602 -10.223544 0 1091700 -10.223544 -10.223544 -0.00069133409 -0.0062115329 -0.00033286286 0.0044703935 -10.223544 0 1091741 -10.223544 -10.223544 0.00035612702 3.7866322e-05 -0.0003905703 0.001421085 -10.223544 0 Loop time of 15.7627 on 1 procs for 628 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 = -10.2229381068 -10.2235439951 -10.2235439951 Force two-norm initial, final = 0.0910254 4.09883e-06 Force max component initial, final = 0.0890707 3.72589e-06 Final line search alpha, max atom move = 1 3.72589e-06 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 97.70 Neigh | 0.054735 | 0.054735 | 0.054735 | 0.0 | 0.35 Comm | 0.082015 | 0.082015 | 0.082015 | 0.0 | 0.52 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Other | | 0.2249 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 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 : 1091741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091741 -10.229629 -10.229629 -12.245483 0.7493589 -0.075996016 -37.40981 -10.229629 0 1091800 -10.230356 -10.230356 0.27340954 0.1359087 0.4841212 0.20019871 -10.230356 0 1091900 -10.230379 -10.230379 0.40755914 0.72974846 0.71669976 -0.22377082 -10.230379 0 1092000 -10.23038 -10.23038 0.0078951936 0.052931068 0.0032926075 -0.032538095 -10.23038 0 1092100 -10.23038 -10.23038 0.0045402853 -0.0065317063 0.0067874308 0.013365131 -10.23038 0 1092200 -10.23038 -10.23038 0.0011023112 0.0011778629 0.0010448709 0.0010841998 -10.23038 0 1092300 -10.23038 -10.23038 0.00084659193 -0.0006790423 0.00049135023 0.0027274679 -10.23038 0 1092400 -10.23038 -10.23038 0.001316027 0.0018437665 0.001179025 0.00092528953 -10.23038 0 1092500 -10.23038 -10.23038 -0.00027077321 -0.00020233257 -0.00039168411 -0.00021830295 -10.23038 0 1092600 -10.23038 -10.23038 -9.9174229e-06 -6.1910419e-06 -7.6577583e-06 -1.5903468e-05 -10.23038 0 1092700 -10.23038 -10.23038 1.2368805e-08 2.3345477e-09 4.8049342e-08 -1.3277474e-08 -10.23038 0 1092800 -10.23038 -10.23038 -1.664649e-10 1.5880605e-10 -2.7101254e-10 -3.8718821e-10 -10.23038 0 1092900 -10.23038 -10.23038 4.7058957e-10 1.3731941e-09 1.0173381e-09 -9.7876347e-10 -10.23038 0 1092926 -10.23038 -10.23038 -7.1097466e-10 1.3770358e-09 5.8634247e-10 -4.0963022e-09 -10.23038 0 Loop time of 30.6748 on 1 procs for 1185 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 = -10.2296291267 -10.2303800598 -10.2303800598 Force two-norm initial, final = 0.100178 1.14673e-11 Force max component initial, final = 0.0980311 1.07346e-11 Final line search alpha, max atom move = 1 1.07346e-11 Iterations, force evaluations = 1185 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.827 | 29.827 | 29.827 | 0.0 | 97.24 Neigh | 0.097342 | 0.097342 | 0.097342 | 0.0 | 0.32 Comm | 0.24693 | 0.24693 | 0.24693 | 0.0 | 0.80 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.00 Modify | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.01 Other | | 0.5003 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 1197.78 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 : 1092926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092926 -10.237051 -10.237051 -13.26288 -0.16502192 0.24047648 -39.864093 -10.237051 0 1093000 -10.237915 -10.237915 -4.295639 -2.3675861 -5.8663814 -4.6529495 -10.237915 0 1093100 -10.237923 -10.237923 0.015849601 0.13142664 0.028074785 -0.11195262 -10.237923 0 1093200 -10.237923 -10.237923 0.050705012 0.025372644 0.077055842 0.049686551 -10.237923 0 1093300 -10.237924 -10.237924 0.034793156 -0.10841336 0.10089032 0.11190251 -10.237924 0 1093400 -10.237924 -10.237924 0.0075767126 0.0082142219 -0.067491569 0.082007485 -10.237924 0 1093500 -10.237924 -10.237924 -0.00030210244 -0.00054622179 -0.00054573568 0.00018565015 -10.237924 0 1093600 -10.237924 -10.237924 -0.00058687783 -0.0012342757 -0.00074449256 0.00021813473 -10.237924 0 1093700 -10.237924 -10.237924 -4.7779132e-05 -2.8404488e-05 -3.3536728e-05 -8.139618e-05 -10.237924 0 1093800 -10.237924 -10.237924 3.5724689e-06 1.9933759e-06 1.0831777e-06 7.6408531e-06 -10.237924 0 1093900 -10.237924 -10.237924 -1.9357759e-06 -2.9089902e-07 -8.008919e-10 -5.5156277e-06 -10.237924 0 1093931 -10.237924 -10.237924 -3.2028942e-07 -4.3815585e-07 -4.3288461e-07 -8.9827799e-08 -10.237924 0 Loop time of 25.8769 on 1 procs for 1005 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 = -10.2370514585 -10.2379238563 -10.2379238563 Force two-norm initial, final = 0.106737 1.72223e-09 Force max component initial, final = 0.104404 1.14672e-09 Final line search alpha, max atom move = 1 1.14672e-09 Iterations, force evaluations = 1005 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.2 | 25.2 | 25.2 | 0.0 | 97.38 Neigh | 0.080024 | 0.080024 | 0.080024 | 0.0 | 0.31 Comm | 0.19196 | 0.19196 | 0.19196 | 0.0 | 0.74 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.01 Other | | 0.4022 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 1197.99 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 : 1093931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093931 -10.244946 -10.244946 -13.763683 -1.4136537 0.7931554 -40.670549 -10.244946 0 1094000 -10.245855 -10.245855 -0.31645272 -0.22886465 -0.69680824 -0.023685268 -10.245855 0 1094100 -10.245874 -10.245874 0.61079409 0.72487726 0.45938511 0.64811989 -10.245874 0 1094200 -10.245874 -10.245874 -0.037145837 -0.019372953 -0.084529482 -0.0075350745 -10.245874 0 1094300 -10.245875 -10.245875 -0.082850572 -0.032083134 -0.11529289 -0.10117569 -10.245875 0 1094400 -10.245875 -10.245875 -0.039298727 -0.018634276 -0.078102787 -0.021159118 -10.245875 0 1094500 -10.245875 -10.245875 -0.00080206922 -0.04399227 0.02821681 0.013369253 -10.245875 0 1094600 -10.245875 -10.245875 0.018870595 0.045250065 0.031274846 -0.019913126 -10.245875 0 1094684 -10.245875 -10.245875 -0.00015652773 -0.00058891177 -0.00024500089 0.00036432948 -10.245875 0 Loop time of 19.9012 on 1 procs for 753 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 = -10.2449463164 -10.2458749823 -10.2458749823 Force two-norm initial, final = 0.108992 3.11999e-06 Force max component initial, final = 0.106453 1.54034e-06 Final line search alpha, max atom move = 1 1.54034e-06 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 97.19 Neigh | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.60 Comm | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.78 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.01 Other | | 0.2811 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 1199.52 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 : 1094684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094684 -10.25282 -10.25282 -13.463063 -3.0936504 1.704417 -38.999956 -10.25282 0 1094700 -10.253553 -10.253553 -0.83364275 -0.51232859 -1.349969 -0.6386306 -10.253553 0 1094800 -10.253686 -10.253686 0.067569227 -0.055912349 0.14366727 0.11495276 -10.253686 0 1094900 -10.253687 -10.253687 -0.076988503 -0.069633767 -0.10638416 -0.054947587 -10.253687 0 1095000 -10.253687 -10.253687 -0.024945062 -0.02417369 -0.041093222 -0.009568273 -10.253687 0 1095100 -10.253687 -10.253687 -0.0015582583 -0.0010823663 -0.0020784101 -0.0015139984 -10.253687 0 1095200 -10.253687 -10.253687 6.7090886e-06 0.0019515004 -0.00017361939 -0.0017577537 -10.253687 0 1095239 -10.253687 -10.253687 9.1876967e-05 0.00025833122 -1.3622751e-05 3.0922436e-05 -10.253687 0 Loop time of 14.019 on 1 procs for 555 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 = -10.2528202275 -10.2536872634 -10.2536872634 Force two-norm initial, final = 0.10486 7.27321e-07 Force max component initial, final = 0.102019 6.75322e-07 Final line search alpha, max atom move = 1 6.75322e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 97.42 Neigh | 0.091124 | 0.091124 | 0.091124 | 0.0 | 0.65 Comm | 0.081798 | 0.081798 | 0.081798 | 0.0 | 0.58 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.187 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139284 ave 139284 max 139284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139284 Ave neighs/atom = 1200.72 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 : 1095239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095239 -10.259887 -10.259887 -11.898979 -4.9774869 3.0509511 -33.770402 -10.259887 0 1095300 -10.260519 -10.260519 0.48617982 -0.1955512 0.92676381 0.72732684 -10.260519 0 1095400 -10.260541 -10.260541 0.052185046 0.37670832 -0.38026204 0.16010886 -10.260541 0 1095500 -10.260542 -10.260542 0.1416205 0.43114063 -0.21259173 0.20631261 -10.260542 0 1095600 -10.260542 -10.260542 0.019771281 0.087089114 0.024211559 -0.05198683 -10.260542 0 1095700 -10.260543 -10.260543 -0.016274834 -0.00098273407 -0.03010409 -0.017737679 -10.260543 0 1095800 -10.260543 -10.260543 0.0043137113 -0.0042555519 -0.0070079694 0.024204655 -10.260543 0 1095900 -10.260543 -10.260543 -0.0016025583 0.0010740195 -0.0009063885 -0.0049753061 -10.260543 0 1096000 -10.260543 -10.260543 0.00090550705 -0.00078562722 0.0010257161 0.0024764323 -10.260543 0 1096100 -10.260543 -10.260543 5.538417e-06 -6.6010741e-06 2.0789444e-05 2.4268814e-06 -10.260543 0 1096200 -10.260543 -10.260543 1.3455668e-07 8.1751189e-07 -1.2380252e-07 -2.9003932e-07 -10.260543 0 1096300 -10.260543 -10.260543 -1.826504e-09 -1.5318557e-09 -1.816143e-09 -2.1315134e-09 -10.260543 0 1096400 -10.260543 -10.260543 3.5296083e-10 2.1180021e-10 3.0811301e-10 5.3896929e-10 -10.260543 0 1096426 -10.260543 -10.260543 4.5181439e-10 2.906941e-10 5.9337769e-10 4.7137138e-10 -10.260543 0 Loop time of 29.4305 on 1 procs for 1187 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 = -10.2598869586 -10.2605425559 -10.2605425559 Force two-norm initial, final = 0.0917489 2.15652e-12 Force max component initial, final = 0.0882906 1.55055e-12 Final line search alpha, max atom move = 1 1.55055e-12 Iterations, force evaluations = 1187 2371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.722 | 28.722 | 28.722 | 0.0 | 97.59 Neigh | 0.062314 | 0.062314 | 0.062314 | 0.0 | 0.21 Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 0.68 Output | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.00 Modify | 0.0030372 | 0.0030372 | 0.0030372 | 0.0 | 0.01 Other | | 0.4429 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 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 : 1096426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096426 -10.265151 -10.265151 -8.7571981 -6.7736542 4.8624248 -24.360365 -10.265151 0 1096500 -10.265484 -10.265484 0.70033757 0.17227662 -0.13613345 2.0648695 -10.265484 0 1096600 -10.265494 -10.265494 -0.10433375 -0.024734566 -0.16771619 -0.1205505 -10.265494 0 1096700 -10.265494 -10.265494 -0.072672065 -0.0941931 -0.01148439 -0.11233871 -10.265494 0 1096800 -10.265495 -10.265495 0.011834501 0.011179674 0.003209661 0.021114168 -10.265495 0 1096900 -10.265495 -10.265495 -0.0028860275 -0.0043034258 -0.052434012 0.048079355 -10.265495 0 1097000 -10.265495 -10.265495 -0.0081178172 -0.041587192 -0.002609111 0.019842852 -10.265495 0 1097100 -10.265495 -10.265495 -0.0022134283 -0.0020590261 -0.0075394821 0.0029582234 -10.265495 0 1097200 -10.265495 -10.265495 -0.0060164126 -0.0016552175 -0.013458461 -0.0029355595 -10.265495 0 1097216 -10.265495 -10.265495 -0.00033063514 -0.00074478484 -0.00026432096 1.7200392e-05 -10.265495 0 Loop time of 19.4258 on 1 procs for 790 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 = -10.2651507746 -10.2654946331 -10.2654946331 Force two-norm initial, final = 0.0688412 2.61654e-06 Force max component initial, final = 0.0636593 1.94576e-06 Final line search alpha, max atom move = 1 1.94576e-06 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 97.49 Neigh | 0.067998 | 0.067998 | 0.067998 | 0.0 | 0.35 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 0.70 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.01 Other | | 0.2808 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139541 ave 139541 max 139541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139541 Ave neighs/atom = 1202.94 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 : 1097216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097216 -10.267762 -10.267762 -4.3465557 -8.1792732 6.8076184 -11.668012 -10.267762 0 1097300 -10.267843 -10.267843 0.70637344 1.0397859 0.90735946 0.17197497 -10.267843 0 1097400 -10.267847 -10.267847 -0.33841768 -0.057683074 -0.30758047 -0.64998949 -10.267847 0 1097500 -10.267848 -10.267848 0.066494028 0.22044572 0.015668583 -0.036632219 -10.267848 0 1097600 -10.267848 -10.267848 0.082935191 0.076541133 0.061338615 0.11092583 -10.267848 0 1097700 -10.267849 -10.267849 -0.0040537081 -0.0154105 -0.013563113 0.016812488 -10.267849 0 1097800 -10.267849 -10.267849 -0.0042535737 -0.0079739467 -0.003171404 -0.0016153704 -10.267849 0 1097900 -10.267849 -10.267849 -0.0021203934 -0.0023595499 -0.0013992867 -0.0026023435 -10.267849 0 1098000 -10.267849 -10.267849 0.00021060979 0.00038762298 0.00064451973 -0.00040031335 -10.267849 0 1098100 -10.267849 -10.267849 -0.00020070794 -0.0003250778 -0.0001385902 -0.00013845581 -10.267849 0 1098200 -10.267849 -10.267849 9.8627859e-05 4.9301795e-05 0.00015805583 8.8525957e-05 -10.267849 0 1098270 -10.267849 -10.267849 -2.7374341e-06 -8.2711898e-06 -6.8726623e-06 6.9315499e-06 -10.267849 0 Loop time of 26.0678 on 1 procs for 1054 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 = -10.2677619604 -10.2678486183 -10.2678486183 Force two-norm initial, final = 0.0419036 6.02813e-08 Force max component initial, final = 0.0304815 2.16076e-08 Final line search alpha, max atom move = 1 2.16076e-08 Iterations, force evaluations = 1054 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.606 | 24.606 | 24.606 | 0.0 | 94.39 Neigh | 0.024397 | 0.024397 | 0.024397 | 0.0 | 0.09 Comm | 0.32099 | 0.32099 | 0.32099 | 0.0 | 1.23 Output | 0.0042827 | 0.0042827 | 0.0042827 | 0.0 | 0.02 Modify | 0.072989 | 0.072989 | 0.072989 | 0.0 | 0.28 Other | | 1.04 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139529 ave 139529 max 139529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139529 Ave neighs/atom = 1202.84 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 : 1098270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098270 -10.267534 -10.267534 0.50873413 -8.7626948 8.4340699 1.8548273 -10.267534 0 1098300 -10.267547 -10.267547 0.029752206 -0.029542006 0.026123801 0.092674822 -10.267547 0 1098400 -10.267547 -10.267547 -0.048894088 -0.18002345 0.1196543 -0.086313111 -10.267547 0 1098500 -10.267548 -10.267548 -0.019830311 -0.029397429 -0.039513036 0.0094195323 -10.267548 0 1098600 -10.267548 -10.267548 -0.04669625 -0.10436219 -0.024215408 -0.011511155 -10.267548 0 1098700 -10.267548 -10.267548 0.018977754 -0.047360849 0.072600837 0.031693274 -10.267548 0 1098800 -10.267548 -10.267548 0.0035379029 0.0020136173 0.0020236267 0.0065764648 -10.267548 0 1098900 -10.267548 -10.267548 0.0010409041 0.0035825154 0.0035856445 -0.0040454477 -10.267548 0 1098976 -10.267548 -10.267548 3.289193e-07 7.0964454e-06 2.9919898e-06 -9.1016773e-06 -10.267548 0 Loop time of 13.3771 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2675341193 -10.2675476092 -10.2675476092 Force two-norm initial, final = 0.0322286 2.86633e-07 Force max component initial, final = 0.0228882 5.81058e-08 Final line search alpha, max atom move = 0.5 2.90529e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.101 | 13.101 | 13.101 | 0.0 | 97.94 Neigh | 0.0039442 | 0.0039442 | 0.0039442 | 0.0 | 0.03 Comm | 0.075105 | 0.075105 | 0.075105 | 0.0 | 0.56 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.01 Other | | 0.1951 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139535 ave 139535 max 139535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139535 Ave neighs/atom = 1202.89 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 : 1098976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098976 -10.265091 -10.265091 4.5444839 -8.5311295 9.25509 12.909491 -10.265091 0 1099000 -10.265175 -10.265175 0.17133072 0.36895481 0.039697326 0.10534003 -10.265175 0 1099100 -10.265183 -10.265183 0.043758157 0.087845729 -0.00087745837 0.044306199 -10.265183 0 1099200 -10.265183 -10.265183 0.049459648 0.060462982 0.058152138 0.029763824 -10.265183 0 1099300 -10.265183 -10.265183 0.0089647881 0.0057099689 0.0067609719 0.014423424 -10.265183 0 1099400 -10.265183 -10.265183 -0.0023616929 -0.0048061863 -0.002733394 0.0004545016 -10.265183 0 1099500 -10.265183 -10.265183 0.00083180453 0.00043731099 0.0012268525 0.00083125011 -10.265183 0 1099503 -10.265183 -10.265183 2.5464908e-05 9.3955478e-05 -1.111029e-05 -6.4504649e-06 -10.265183 0 Loop time of 10.0415 on 1 procs for 527 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.265090641 -10.2651828632 -10.2651828632 Force two-norm initial, final = 0.0477549 3.02934e-07 Force max component initial, final = 0.0337202 2.4551e-07 Final line search alpha, max atom move = 1 2.4551e-07 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8171 | 9.8171 | 9.8171 | 0.0 | 97.77 Neigh | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.21 Comm | 0.056594 | 0.056594 | 0.056594 | 0.0 | 0.56 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.145 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139699 ave 139699 max 139699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139699 Ave neighs/atom = 1204.3 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 : 1099503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099503 -10.26144 -10.26144 7.0202657 -7.7255689 9.1445548 19.641811 -10.26144 0 1099600 -10.261632 -10.261632 -0.072330766 0.019716766 -0.0531279 -0.18358116 -10.261632 0 1099700 -10.261633 -10.261633 -0.089368783 -0.13410082 -0.089160119 -0.04484541 -10.261633 0 1099800 -10.261633 -10.261633 -0.0087833205 -0.090726286 -0.03244986 0.096826185 -10.261633 0 1099900 -10.261633 -10.261633 0.031578693 0.061780921 -0.0016018809 0.034557038 -10.261633 0 1100000 -10.261633 -10.261633 0.013209376 0.023956122 0.0031935743 0.012478433 -10.261633 0 1100081 -10.261633 -10.261633 0.00019006384 -0.00078033632 0.0003241041 0.0010264238 -10.261633 0 Loop time of 11.0624 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.261439803 -10.2616327807 -10.2616327807 Force two-norm initial, final = 0.0612323 3.51071e-06 Force max component initial, final = 0.0513128 2.68129e-06 Final line search alpha, max atom move = 1 2.68129e-06 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.809 | 10.809 | 10.809 | 0.0 | 97.71 Neigh | 0.02645 | 0.02645 | 0.02645 | 0.0 | 0.24 Comm | 0.0631 | 0.0631 | 0.0631 | 0.0 | 0.57 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.01 Other | | 0.1623 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139619 ave 139619 max 139619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139619 Ave neighs/atom = 1203.61 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 : 1100081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100081 -10.257462 -10.257462 7.9052266 -6.6170612 8.3029088 22.029832 -10.257462 0 1100100 -10.257669 -10.257669 -0.87104248 -2.2295796 -0.054724679 -0.3288232 -10.257669 0 1100200 -10.257694 -10.257694 0.02215571 -0.041367499 0.14157904 -0.033744412 -10.257694 0 1100300 -10.257695 -10.257695 0.30480693 0.079051367 0.42418857 0.41118086 -10.257695 0 1100400 -10.257696 -10.257696 0.10350608 0.074712233 0.061274834 0.17453116 -10.257696 0 1100500 -10.257697 -10.257697 0.028532838 -0.053086383 -0.040434517 0.17911941 -10.257697 0 1100600 -10.257697 -10.257697 0.0067574318 -0.036153007 0.031257595 0.025167708 -10.257697 0 1100700 -10.257697 -10.257697 -0.00030687998 -0.0074978472 -0.0007405802 0.0073177874 -10.257697 0 1100800 -10.257697 -10.257697 0.0021202918 -0.0027612181 0.0059559774 0.003166116 -10.257697 0 1100900 -10.257697 -10.257697 0.0020876736 0.00050243284 0.0042575831 0.0015030048 -10.257697 0 1101000 -10.257697 -10.257697 0.00096049942 -0.00046153362 0.0010687768 0.0022742551 -10.257697 0 1101100 -10.257697 -10.257697 0.00058814753 0.00056490143 0.0012100809 -1.0539773e-05 -10.257697 0 1101138 -10.257697 -10.257697 -1.679871e-07 -1.6592394e-05 -1.6947237e-05 3.303567e-05 -10.257697 0 Loop time of 20.1218 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574618995 -10.257696762 -10.257696762 Force two-norm initial, final = 0.065227 3.24197e-07 Force max component initial, final = 0.0575644 8.63179e-08 Final line search alpha, max atom move = 0.5 4.31589e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.69 | 19.69 | 19.69 | 0.0 | 97.85 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 0.10 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.56 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 0.2961 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139599 ave 139599 max 139599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139599 Ave neighs/atom = 1203.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101138 -10.25373 -10.25373 7.6202207 -5.3969279 7.0459441 21.211646 -10.25373 0 1101200 -10.25394 -10.25394 -0.26809249 -0.26484298 -0.21800282 -0.32143168 -10.25394 0 1101300 -10.253944 -10.253944 -0.038051129 -0.05238959 -0.15216977 0.090405977 -10.253944 0 1101400 -10.253944 -10.253944 -0.010456324 -0.021076809 -0.017327046 0.0070348831 -10.253944 0 1101500 -10.253944 -10.253944 -0.032831495 -0.042285322 -0.02310451 -0.033104654 -10.253944 0 1101600 -10.253944 -10.253944 -0.00020568012 -8.7320915e-05 0.00097143917 -0.0015011586 -10.253944 0 1101700 -10.253944 -10.253944 0.00010051048 0.00030294249 -1.3683233e-05 1.2272192e-05 -10.253944 0 1101800 -10.253944 -10.253944 5.6410834e-06 1.2570005e-05 2.7191107e-08 4.3260542e-06 -10.253944 0 1101900 -10.253944 -10.253944 -2.5718632e-08 -4.43117e-08 -5.1727431e-08 1.8883234e-08 -10.253944 0 1102000 -10.253944 -10.253944 8.343809e-09 -2.6590153e-10 -8.5665226e-10 2.6153981e-08 -10.253944 0 1102100 -10.253944 -10.253944 6.1256045e-09 6.9665284e-09 7.7862728e-09 3.6240125e-09 -10.253944 0 1102147 -10.253944 -10.253944 1.2511578e-08 7.9671196e-09 7.6443301e-09 2.1923285e-08 -10.253944 0 Loop time of 18.4784 on 1 procs for 1009 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2537295743 -10.2539438176 -10.2539438176 Force two-norm initial, final = 0.0613815 6.48473e-11 Force max component initial, final = 0.0554409 5.72983e-11 Final line search alpha, max atom move = 1 5.72983e-11 Iterations, force evaluations = 1009 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 97.78 Neigh | 0.025674 | 0.025674 | 0.025674 | 0.0 | 0.14 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.59 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.01 Other | | 0.2741 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139498 ave 139498 max 139498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139498 Ave neighs/atom = 1202.57 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 : 1102147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102147 -10.250566 -10.250566 6.5500527 -4.1936097 5.6035214 18.240246 -10.250566 0 1102200 -10.250716 -10.250716 -0.061315397 -0.080492781 0.2506161 -0.35406951 -10.250716 0 1102300 -10.250722 -10.250722 -0.19051206 -0.39679353 -0.3933115 0.21856884 -10.250722 0 1102400 -10.250724 -10.250724 0.19300002 0.15799598 0.31835174 0.10265234 -10.250724 0 1102500 -10.250724 -10.250724 0.059576523 -0.48251392 0.23493542 0.42630807 -10.250724 0 1102600 -10.250725 -10.250725 0.0031368407 0.018955929 0.0045200843 -0.014065492 -10.250725 0 1102700 -10.250725 -10.250725 0.00064246739 0.00027135517 0.0034786997 -0.0018226527 -10.250725 0 1102800 -10.250725 -10.250725 0.00014136629 0.0017347866 -0.00038509421 -0.00092559349 -10.250725 0 1102900 -10.250725 -10.250725 8.6710552e-05 0.0001322595 0.00016355328 -3.5681131e-05 -10.250725 0 1103000 -10.250725 -10.250725 -2.4431338e-06 -1.969913e-06 -6.6161406e-07 -4.6978743e-06 -10.250725 0 1103100 -10.250725 -10.250725 -1.0081543e-07 -2.739322e-07 -8.9977371e-08 6.1463282e-08 -10.250725 0 1103200 -10.250725 -10.250725 5.2638499e-09 5.4784591e-09 5.0842859e-09 5.2288047e-09 -10.250725 0 1103300 -10.250725 -10.250725 -9.4308998e-10 1.368931e-08 -8.3922462e-09 -8.1263335e-09 -10.250725 0 1103400 -10.250725 -10.250725 -3.1249986e-09 1.2375259e-09 -5.676613e-09 -4.9359087e-09 -10.250725 0 1103500 -10.250725 -10.250725 1.2416457e-10 3.5098771e-10 5.8495101e-10 -5.6344503e-10 -10.250725 0 1103510 -10.250725 -10.250725 5.7826633e-12 -6.849601e-10 -3.3105168e-10 1.0333598e-09 -10.250725 0 Loop time of 23.5951 on 1 procs for 1363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2505663097 -10.2507247321 -10.2507247321 Force two-norm initial, final = 0.0521819 3.68313e-12 Force max component initial, final = 0.0476869 2.7015e-12 Final line search alpha, max atom move = 1 2.7015e-12 Iterations, force evaluations = 1363 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.079 | 23.079 | 23.079 | 0.0 | 97.81 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.10 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 0.59 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 0.01 Other | | 0.3494 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139501 ave 139501 max 139501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139501 Ave neighs/atom = 1202.59 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 : 1103510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103510 -10.248139 -10.248139 5.067748 -3.0443834 4.1344909 14.113137 -10.248139 0 1103600 -10.248233 -10.248233 0.64560806 0.63981104 1.1716173 0.12539584 -10.248233 0 1103700 -10.248234 -10.248234 0.036756119 0.03799576 0.025381706 0.04689089 -10.248234 0 1103800 -10.248234 -10.248234 0.027252587 -0.0064885663 -0.002669674 0.090916 -10.248234 0 1103900 -10.248234 -10.248234 0.0021768058 -0.00049715617 -0.0024554858 0.0094830593 -10.248234 0 1103995 -10.248234 -10.248234 -4.2834695e-05 -0.00026161137 0.00015110215 -1.7994862e-05 -10.248234 0 Loop time of 8.43942 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2481385887 -10.2482341537 -10.2482341537 Force two-norm initial, final = 0.0401249 1.03381e-06 Force max component initial, final = 0.0369054 6.84263e-07 Final line search alpha, max atom move = 0.5 3.42131e-07 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.231 | 8.231 | 8.231 | 0.0 | 97.53 Neigh | 0.030208 | 0.030208 | 0.030208 | 0.0 | 0.36 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 0.60 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.01 Other | | 0.1264 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 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 : 1103995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103995 -10.246529 -10.246529 3.3640558 -1.942396 2.6551836 9.3793799 -10.246529 0 1104000 -10.246556 -10.246556 -7.7894941 -8.932415 -3.9066813 -10.529386 -10.246556 0 1104100 -10.246571 -10.246571 -0.27039884 -0.59402521 -0.051476927 -0.16569438 -10.246571 0 1104200 -10.246572 -10.246572 0.028276302 0.090310094 0.017923906 -0.023405093 -10.246572 0 1104300 -10.246572 -10.246572 -0.1676357 -0.21071667 -0.12447355 -0.16771688 -10.246572 0 1104400 -10.246572 -10.246572 -0.016637698 -0.0025227181 -0.04518896 -0.0022014171 -10.246572 0 1104500 -10.246572 -10.246572 0.0067374682 0.0085340012 0.0089953807 0.0026830228 -10.246572 0 1104600 -10.246572 -10.246572 -0.0010161571 -0.0021599331 0.0017768911 -0.0026654294 -10.246572 0 1104700 -10.246572 -10.246572 -1.0338716e-06 -7.7843168e-06 -4.9917093e-06 9.6744112e-06 -10.246572 0 1104800 -10.246572 -10.246572 -6.334372e-05 -0.00012307793 -7.7526228e-05 1.0573003e-05 -10.246572 0 1104900 -10.246572 -10.246572 -7.7455974e-05 -0.00011030017 -9.23174e-05 -2.975035e-05 -10.246572 0 1104922 -10.246572 -10.246572 9.8490542e-06 -4.4715777e-06 -6.1841643e-06 4.0202905e-05 -10.246572 0 Loop time of 16.1498 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2465292462 -10.2465723736 -10.2465723736 Force two-norm initial, final = 0.0265681 1.14896e-07 Force max component initial, final = 0.0245312 1.05147e-07 Final line search alpha, max atom move = 1 1.05147e-07 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.797 | 15.797 | 15.797 | 0.0 | 97.82 Neigh | 0.017495 | 0.017495 | 0.017495 | 0.0 | 0.11 Comm | 0.094637 | 0.094637 | 0.094637 | 0.0 | 0.59 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.01 Other | | 0.2383 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139439 ave 139439 max 139439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139439 Ave neighs/atom = 1202.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104922 -10.245775 -10.245775 1.6038944 -0.88138894 1.2395154 4.4535566 -10.245775 0 1105000 -10.245785 -10.245785 -0.06455993 -0.16433416 -0.23218406 0.20283843 -10.245785 0 1105100 -10.245786 -10.245786 -0.19804197 -0.13114859 -0.22319478 -0.23978256 -10.245786 0 1105200 -10.245786 -10.245786 0.00038206292 0.041412828 0.0048529367 -0.045119576 -10.245786 0 1105300 -10.245786 -10.245786 -0.010389147 -0.0046666737 -0.0095874294 -0.016913338 -10.245786 0 1105400 -10.245786 -10.245786 -0.041585911 -0.066233991 -0.035523495 -0.023000247 -10.245786 0 1105500 -10.245786 -10.245786 -0.0019812268 -0.0034262121 -0.0055723832 0.0030549149 -10.245786 0 1105600 -10.245786 -10.245786 0.0013353148 0.0010034252 -0.0010166336 0.0040191528 -10.245786 0 1105700 -10.245786 -10.245786 -0.00076913012 -0.0024833583 0.0012618814 -0.0010859134 -10.245786 0 1105800 -10.245786 -10.245786 0.00027162791 0.00019853931 7.6683754e-05 0.00053966067 -10.245786 0 1105900 -10.245786 -10.245786 -0.00023087903 -0.00015909626 -0.00029811323 -0.0002354276 -10.245786 0 1106000 -10.245786 -10.245786 -1.4979123e-05 -1.0804951e-05 -1.5271702e-05 -1.8860717e-05 -10.245786 0 1106028 -10.245786 -10.245786 4.4189651e-06 1.1117091e-06 1.1880876e-05 2.6431001e-07 -10.245786 0 Loop time of 19.061 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.245775472 -10.2457859074 -10.2457859074 Force two-norm initial, final = 0.0125967 9.29255e-08 Force max component initial, final = 0.0116494 3.10791e-08 Final line search alpha, max atom move = 0.5 1.55396e-08 Iterations, force evaluations = 1106 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 97.86 Neigh | 0.009156 | 0.009156 | 0.009156 | 0.0 | 0.05 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.59 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 0.2844 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139369 ave 139369 max 139369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139369 Ave neighs/atom = 1201.46 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106028 -10.245891 -10.245891 -0.19092476 0.13196793 -0.13832825 -0.56641396 -10.245891 0 1106100 -10.245892 -10.245892 -0.064511172 -0.13693917 -0.0298469 -0.026747446 -10.245892 0 1106200 -10.245892 -10.245892 0.00010075378 0.0050530775 0.00060107944 -0.0053518956 -10.245892 0 1106300 -10.245892 -10.245892 -0.00013260378 -0.00023616679 -0.00078340018 0.00062175564 -10.245892 0 1106388 -10.245892 -10.245892 -6.0801917e-08 1.8387522e-07 -9.1453395e-08 -2.7482757e-07 -10.245892 0 Loop time of 6.23081 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2458905884 -10.2458917044 -10.2458917044 Force two-norm initial, final = 0.00178699 7.11122e-09 Force max component initial, final = 0.00148169 1.23188e-09 Final line search alpha, max atom move = 0.5 6.15941e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1016 | 6.1016 | 6.1016 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 0.58 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.01 Other | | 0.09223 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106388 -10.246872 -10.246872 -1.9294513 1.1237212 -1.4814888 -5.4305864 -10.246872 0 1106400 -10.246885 -10.246885 -0.3484691 0.54486329 -0.68051902 -0.90975158 -10.246885 0 1106500 -10.246888 -10.246888 0.0076267999 0.015267849 0.014146747 -0.0065341964 -10.246888 0 1106600 -10.246888 -10.246888 -0.015887488 -0.015311594 -0.029407454 -0.0029434157 -10.246888 0 1106658 -10.246888 -10.246888 0.00073802179 0.002625413 0.0017528508 -0.0021641984 -10.246888 0 Loop time of 4.66237 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2468720191 -10.2468877048 -10.2468877048 Force two-norm initial, final = 0.0153545 1.00886e-05 Force max component initial, final = 0.0142058 6.86719e-06 Final line search alpha, max atom move = 1 6.86719e-06 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5555 | 4.5555 | 4.5555 | 0.0 | 97.71 Neigh | 0.0091188 | 0.0091188 | 0.0091188 | 0.0 | 0.20 Comm | 0.028186 | 0.028186 | 0.028186 | 0.0 | 0.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.01 Other | | 0.06896 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106658 -10.2487 -10.2487 -3.5277989 2.1404355 -2.762413 -9.9614191 -10.2487 0 1106700 -10.248749 -10.248749 0.028536467 0.099478792 -0.078981916 0.065112524 -10.248749 0 1106800 -10.248751 -10.248751 -0.15997373 -0.27282876 -0.040765569 -0.16632685 -10.248751 0 1106900 -10.248751 -10.248751 -0.016600976 -0.090858942 0.04874765 -0.0076916378 -10.248751 0 1107000 -10.248751 -10.248751 0.026767615 -0.022644204 0.08210945 0.0208376 -10.248751 0 1107100 -10.248752 -10.248752 0.0090537859 0.014019639 0.004307667 0.0088340516 -10.248752 0 1107200 -10.248752 -10.248752 0.0016144978 0.001336925 0.0011432163 0.0023633521 -10.248752 0 1107300 -10.248752 -10.248752 2.5834352e-06 -2.2853222e-06 4.9214665e-06 5.1141615e-06 -10.248752 0 1107346 -10.248752 -10.248752 -8.0005094e-07 1.9721668e-06 -9.7303685e-06 5.3580488e-06 -10.248752 0 Loop time of 11.9209 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2486997696 -10.2487515815 -10.2487515815 Force two-norm initial, final = 0.0282149 3.00804e-08 Force max component initial, final = 0.0260561 2.54488e-08 Final line search alpha, max atom move = 1 2.54488e-08 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 97.72 Neigh | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.17 Comm | 0.072244 | 0.072244 | 0.072244 | 0.0 | 0.61 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.1777 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139426 ave 139426 max 139426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139426 Ave neighs/atom = 1201.95 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 : 1107346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107346 -10.251323 -10.251323 -4.9980358 3.1003346 -4.0646017 -14.02984 -10.251323 0 1107400 -10.251426 -10.251426 -0.10716051 -0.1219113 -0.12171434 -0.077855888 -10.251426 0 1107500 -10.251427 -10.251427 -0.026995468 0.03705941 -0.010217785 -0.10782803 -10.251427 0 1107600 -10.251427 -10.251427 -0.00053785256 0.00028445498 -6.5275309e-05 -0.0018327374 -10.251427 0 1107700 -10.251427 -10.251427 -0.00018167664 -0.00018896384 -0.00020477434 -0.00015129174 -10.251427 0 1107800 -10.251427 -10.251427 -0.00056290826 -0.00074440224 -0.0009295472 -1.4775337e-05 -10.251427 0 1107900 -10.251427 -10.251427 -0.00045162334 -0.00043554319 -0.00033589618 -0.00058343064 -10.251427 0 1108000 -10.251427 -10.251427 -1.5161274e-05 5.6594021e-05 1.6248854e-05 -0.0001183267 -10.251427 0 1108011 -10.251427 -10.251427 4.1340295e-05 6.956433e-05 7.2203709e-05 -1.7747154e-05 -10.251427 0 Loop time of 11.7417 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2513231815 -10.2514273616 -10.2514273616 Force two-norm initial, final = 0.0398981 2.78588e-07 Force max component initial, final = 0.036693 1.88808e-07 Final line search alpha, max atom move = 1 1.88808e-07 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 97.72 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.18 Comm | 0.070486 | 0.070486 | 0.070486 | 0.0 | 0.60 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.1742 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139464 ave 139464 max 139464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139464 Ave neighs/atom = 1202.28 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 : 1108011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108011 -10.254635 -10.254635 -6.2319626 4.0652209 -5.3364895 -17.424619 -10.254635 0 1108100 -10.254797 -10.254797 0.017496825 0.033092671 0.025127721 -0.0057299174 -10.254797 0 1108200 -10.254797 -10.254797 0.010361768 0.0037285671 0.019144006 0.0082127306 -10.254797 0 1108300 -10.254797 -10.254797 0.00026659564 0.00063000242 1.9933031e-05 0.00014985147 -10.254797 0 1108400 -10.254797 -10.254797 -0.0007166956 -0.0010085866 -0.00038727126 -0.00075422891 -10.254797 0 1108407 -10.254797 -10.254797 -4.9920256e-08 -2.5786334e-07 1.7448796e-06 -1.636777e-06 -10.254797 0 Loop time of 6.81555 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2546347746 -10.2547970757 -10.2547970757 Force two-norm initial, final = 0.0498653 1.57601e-07 Force max component initial, final = 0.0455628 4.28031e-08 Final line search alpha, max atom move = 0.5 2.14016e-08 Iterations, force evaluations = 396 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6368 | 6.6368 | 6.6368 | 0.0 | 97.38 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 0.51 Comm | 0.041858 | 0.041858 | 0.041858 | 0.0 | 0.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.1013 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139433 ave 139433 max 139433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139433 Ave neighs/atom = 1202.01 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 : 1108407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108407 -10.258428 -10.258428 -6.9764104 5.1050557 -6.5224094 -19.511878 -10.258428 0 1108500 -10.258633 -10.258633 -0.29103596 0.061656752 -0.2313814 -0.70338324 -10.258633 0 1108600 -10.258634 -10.258634 -0.077294892 -0.20586102 -0.074750149 0.048726495 -10.258634 0 1108700 -10.258635 -10.258635 0.18311066 0.061560646 0.21637058 0.27140075 -10.258635 0 1108800 -10.258636 -10.258636 -0.12263939 -0.17599416 -0.12098547 -0.070938528 -10.258636 0 1108900 -10.258636 -10.258636 -8.849888e-05 -0.00011012408 3.0378602e-05 -0.00018575116 -10.258636 0 1109000 -10.258636 -10.258636 -3.0750251e-05 -4.6346737e-05 3.5350609e-06 -4.9439078e-05 -10.258636 0 1109100 -10.258636 -10.258636 -2.0745982e-06 -2.9436218e-06 -6.7986394e-07 -2.600309e-06 -10.258636 0 1109113 -10.258636 -10.258636 6.9399677e-10 -2.1439636e-09 -1.1484135e-10 4.3407952e-09 -10.258636 0 Loop time of 12.3037 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2584278791 -10.2586356063 -10.2586356063 Force two-norm initial, final = 0.056582 6.79322e-10 Force max component initial, final = 0.0510087 1.92795e-10 Final line search alpha, max atom move = 0.5 9.63973e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 97.65 Neigh | 0.03205 | 0.03205 | 0.03205 | 0.0 | 0.26 Comm | 0.073627 | 0.073627 | 0.073627 | 0.0 | 0.60 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.01 Other | | 0.1823 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139577 ave 139577 max 139577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139577 Ave neighs/atom = 1203.25 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 : 1109113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109113 -10.262332 -10.262332 -7.0530646 6.1539585 -7.5979542 -19.715198 -10.262332 0 1109200 -10.262542 -10.262542 1.2646037 1.7143705 0.42741006 1.6520306 -10.262542 0 1109300 -10.262547 -10.262547 -0.10370412 -0.069759021 -0.046099737 -0.1952536 -10.262547 0 1109400 -10.262547 -10.262547 -0.00025875253 0.00026502161 0.00032690572 -0.0013681849 -10.262547 0 1109500 -10.262547 -10.262547 0.00077130498 0.00071248195 0.0010911693 0.00051026371 -10.262547 0 1109600 -10.262547 -10.262547 -4.1320746e-05 -7.1882787e-05 -8.864568e-05 3.6566229e-05 -10.262547 0 1109700 -10.262547 -10.262547 -3.0261517e-06 1.6056636e-05 -4.5037715e-06 -2.063132e-05 -10.262547 0 1109800 -10.262547 -10.262547 9.4282274e-06 -1.898542e-05 2.8571347e-05 1.8698756e-05 -10.262547 0 1109819 -10.262547 -10.262547 1.9811435e-10 1.0143633e-07 -7.4216901e-08 -2.662509e-08 -10.262547 0 Loop time of 12.1332 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2623321806 -10.2625474625 -10.2625474625 Force two-norm initial, final = 0.0586769 3.22366e-09 Force max component initial, final = 0.0515268 6.75691e-10 Final line search alpha, max atom move = 0.5 3.37846e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 97.64 Neigh | 0.031222 | 0.031222 | 0.031222 | 0.0 | 0.26 Comm | 0.073889 | 0.073889 | 0.073889 | 0.0 | 0.61 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.18 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139514 ave 139514 max 139514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139514 Ave neighs/atom = 1202.71 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 : 1109819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109819 -10.265744 -10.265744 -6.0277167 7.191779 -8.3570771 -16.917852 -10.265744 0 1109900 -10.265896 -10.265896 -0.26620145 -0.17520431 -1.0311869 0.40778683 -10.265896 0 1110000 -10.265903 -10.265903 -0.8176274 -1.074582 -0.41598652 -0.96231363 -10.265903 0 1110100 -10.265905 -10.265905 -0.15653599 0.089913056 -0.32780722 -0.23171382 -10.265905 0 1110200 -10.265906 -10.265906 -0.022330107 -0.038882662 -0.038270296 0.010162638 -10.265906 0 1110300 -10.265906 -10.265906 -0.0030855548 -0.024773423 0.0026207822 0.012895977 -10.265906 0 1110400 -10.265906 -10.265906 -0.003139894 -0.025769196 0.0057771102 0.010572404 -10.265906 0 1110500 -10.265906 -10.265906 -0.0014819443 -0.0095846725 0.001109393 0.0040294467 -10.265906 0 1110567 -10.265906 -10.265906 0.00057443648 -0.00053889543 0.0014160311 0.00084617377 -10.265906 0 Loop time of 12.9473 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2657438567 -10.2659063988 -10.2659063988 Force two-norm initial, final = 0.0537168 4.65818e-06 Force max component initial, final = 0.0442044 3.6997e-06 Final line search alpha, max atom move = 1 3.6997e-06 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.659 | 12.659 | 12.659 | 0.0 | 97.77 Neigh | 0.0151 | 0.0151 | 0.0151 | 0.0 | 0.12 Comm | 0.077477 | 0.077477 | 0.077477 | 0.0 | 0.60 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.1939 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139307 ave 139307 max 139307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139307 Ave neighs/atom = 1200.92 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 : 1110567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110567 -10.267808 -10.267808 -3.5093799 8.164847 -8.6044538 -10.088533 -10.267808 0 1110600 -10.267869 -10.267869 2.0696046 2.7723653 1.7236669 1.7127816 -10.267869 0 1110700 -10.267872 -10.267872 -0.01883812 0.0042047142 -0.014146699 -0.046572375 -10.267872 0 1110800 -10.267872 -10.267872 0.041714415 0.057235997 0.045880838 0.022026409 -10.267872 0 1110900 -10.267872 -10.267872 -0.00067488197 -0.0022314977 0.0018639245 -0.0016570726 -10.267872 0 1111000 -10.267872 -10.267872 0.00059795465 -0.00076325881 0.00017147641 0.0023856464 -10.267872 0 1111100 -10.267872 -10.267872 -0.00091457766 -0.00080242604 4.7058028e-05 -0.001988365 -10.267872 0 1111200 -10.267872 -10.267872 0.00044066397 0.00053682115 4.4757734e-05 0.00074041302 -10.267872 0 1111228 -10.267872 -10.267872 -0.00023941894 5.1714798e-05 -0.00012458125 -0.00064539036 -10.267872 0 Loop time of 11.2804 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2678076555 -10.2678719829 -10.2678719829 Force two-norm initial, final = 0.041152 1.74026e-06 Force max component initial, final = 0.0263545 1.68605e-06 Final line search alpha, max atom move = 1 1.68605e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 97.77 Neigh | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.11 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 0.60 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.1698 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139347 ave 139347 max 139347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139347 Ave neighs/atom = 1201.27 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111228 -10.267579 -10.267579 0.62697518 8.754 -8.1616856 1.2886111 -10.267579 0 1111300 -10.267592 -10.267592 0.13463373 -0.10024717 0.14663178 0.35751658 -10.267592 0 1111400 -10.267592 -10.267592 0.0013142436 -0.013664153 0.025426597 -0.0078197139 -10.267592 0 1111500 -10.267592 -10.267592 -0.0015292896 -0.0042984092 -0.005069077 0.0047796175 -10.267592 0 1111582 -10.267592 -10.267592 2.0160321e-06 1.5597203e-05 -5.9997948e-05 5.0448841e-05 -10.267592 0 Loop time of 6.1535 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2675792239 -10.2675922979 -10.2675922979 Force two-norm initial, final = 0.0315362 2.52399e-07 Force max component initial, final = 0.0228656 1.56751e-07 Final line search alpha, max atom move = 0.5 7.83755e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0181 | 6.0181 | 6.0181 | 0.0 | 97.80 Neigh | 0.0037389 | 0.0037389 | 0.0037389 | 0.0 | 0.06 Comm | 0.03756 | 0.03756 | 0.03756 | 0.0 | 0.61 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.01 Other | | 0.09337 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 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 : 1111582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111582 -10.264461 -10.264461 5.9119018 8.6045043 -6.9229102 16.054111 -10.264461 0 1111600 -10.264583 -10.264583 -0.43972849 -0.6048137 0.38247905 -1.0968508 -10.264583 0 1111700 -10.264602 -10.264602 0.040780456 0.10619452 0.051907084 -0.035760231 -10.264602 0 1111800 -10.264602 -10.264602 -0.035689585 -0.044111554 -0.082203546 0.019246344 -10.264602 0 1111900 -10.264603 -10.264603 -0.004650225 -0.019337205 -0.0017200251 0.0071065553 -10.264603 0 1112000 -10.264603 -10.264603 0.0020296909 0.029991221 -0.014278366 -0.0096237829 -10.264603 0 1112041 -10.264603 -10.264603 0.0017864671 0.0015434129 0.0032399628 0.00057602573 -10.264603 0 Loop time of 7.98611 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2644614236 -10.2646025317 -10.2646025317 Force two-norm initial, final = 0.0518735 1.05136e-05 Force max component initial, final = 0.0419344 8.4661e-06 Final line search alpha, max atom move = 1 8.4661e-06 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7948 | 7.7948 | 7.7948 | 0.0 | 97.60 Neigh | 0.0204 | 0.0204 | 0.0204 | 0.0 | 0.26 Comm | 0.049325 | 0.049325 | 0.049325 | 0.0 | 0.62 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.01 Other | | 0.1207 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 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 : 1112041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112041 -10.258662 -10.258662 11.191358 7.5385677 -5.1455717 31.181077 -10.258662 0 1112100 -10.259118 -10.259118 0.0088141127 -0.28814281 0.23403127 0.080553878 -10.259118 0 1112200 -10.259127 -10.259127 -0.19292899 -0.14177378 -0.16482652 -0.27218667 -10.259127 0 1112300 -10.259128 -10.259128 0.08952044 0.10979882 0.10977502 0.048987482 -10.259128 0 1112400 -10.259128 -10.259128 0.0072293083 0.011672573 0.012860549 -0.0028451967 -10.259128 0 1112500 -10.259128 -10.259128 0.0032122846 0.0038460214 0.0032667822 0.0025240502 -10.259128 0 1112600 -10.259128 -10.259128 0.0013705462 0.0011026028 0.00065037639 0.0023586595 -10.259128 0 1112700 -10.259128 -10.259128 0.00025117518 -5.1771316e-05 -0.00015205299 0.00095734984 -10.259128 0 1112743 -10.259128 -10.259128 0.00011031574 0.00016748042 0.00016920327 -5.7364767e-06 -10.259128 0 Loop time of 12.1792 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 = -10.2586619984 -10.2591276451 -10.2591276451 Force two-norm initial, final = 0.0869261 1.23261e-06 Force max component initial, final = 0.0814625 4.4226e-07 Final line search alpha, max atom move = 1 4.4226e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.887 | 11.887 | 11.887 | 0.0 | 97.60 Neigh | 0.032561 | 0.032561 | 0.032561 | 0.0 | 0.27 Comm | 0.074764 | 0.074764 | 0.074764 | 0.0 | 0.61 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.01 Other | | 0.1836 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139274 ave 139274 max 139274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139274 Ave neighs/atom = 1200.64 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 : 1112743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112743 -10.251137 -10.251137 15.083047 5.654778 -3.35823 42.952594 -10.251137 0 1112800 -10.251942 -10.251942 -0.079367801 -0.31164806 0.091683681 -0.01813902 -10.251942 0 1112900 -10.251962 -10.251962 0.11098036 -0.12781705 0.078931648 0.38182647 -10.251962 0 1113000 -10.251962 -10.251962 0.091023581 -0.0050893016 -0.038435938 0.31659598 -10.251962 0 1113100 -10.251962 -10.251962 -0.0045252761 -0.034147572 -0.038738515 0.059310259 -10.251962 0 1113200 -10.251962 -10.251962 -0.0062244126 -0.0026737638 -0.0086340376 -0.0073654364 -10.251962 0 1113300 -10.251962 -10.251962 0.0005122904 -0.00067104547 0.0013550995 0.00085281722 -10.251962 0 1113400 -10.251962 -10.251962 -0.00048162079 -0.00074558013 0.00010344693 -0.00080272916 -10.251962 0 1113454 -10.251962 -10.251962 -3.1462438e-07 4.3547307e-05 -3.4776527e-05 -9.7146525e-06 -10.251962 0 Loop time of 12.3197 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2511374152 -10.2519621194 -10.2519621194 Force two-norm initial, final = 0.11637 1.59785e-07 Force max component initial, final = 0.112256 1.13874e-07 Final line search alpha, max atom move = 0.5 5.69369e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 97.46 Neigh | 0.04644 | 0.04644 | 0.04644 | 0.0 | 0.38 Comm | 0.077981 | 0.077981 | 0.077981 | 0.0 | 0.63 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 0.1872 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139265 ave 139265 max 139265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139265 Ave neighs/atom = 1200.56 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 : 1113454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113454 -10.243002 -10.243002 17.048647 3.4438421 -1.8829112 49.585011 -10.243002 0 1113500 -10.244011 -10.244011 0.83140359 -2.3195369 0.38720815 4.4265395 -10.244011 0 1113600 -10.244048 -10.244048 0.23206808 0.29802237 0.24061144 0.15757044 -10.244048 0 1113700 -10.244049 -10.244049 0.096842351 0.0090124126 0.24661552 0.034899123 -10.244049 0 1113800 -10.244049 -10.244049 0.018893626 0.019847033 0.052484264 -0.01565042 -10.244049 0 1113900 -10.244049 -10.244049 0.0039276441 0.085825342 0.060080326 -0.13412274 -10.244049 0 1114000 -10.244049 -10.244049 -0.0046924674 -0.0063883447 -0.01468692 0.0069978629 -10.244049 0 1114100 -10.244049 -10.244049 0.00045088831 -0.00057120233 0.0047267188 -0.0028028515 -10.244049 0 1114200 -10.244049 -10.244049 -0.0010842877 -0.00076420241 -0.00085346713 -0.0016351937 -10.244049 0 1114300 -10.244049 -10.244049 -1.9665193e-05 -9.7906444e-06 -8.8991096e-06 -4.0305824e-05 -10.244049 0 1114400 -10.244049 -10.244049 -5.9162267e-06 -2.3493237e-05 -2.3698402e-05 2.9442959e-05 -10.244049 0 1114500 -10.244049 -10.244049 3.3732726e-05 4.6840579e-05 4.3911218e-05 1.0446383e-05 -10.244049 0 1114549 -10.244049 -10.244049 -2.4669097e-08 1.2373305e-07 8.9535548e-08 -2.8727589e-07 -10.244049 0 Loop time of 18.8509 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2430020275 -10.2440494567 -10.2440494567 Force two-norm initial, final = 0.133219 3.47957e-09 Force max component initial, final = 0.129653 7.97199e-10 Final line search alpha, max atom move = 0.5 3.986e-10 Iterations, force evaluations = 1095 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 97.43 Neigh | 0.074133 | 0.074133 | 0.074133 | 0.0 | 0.39 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 0.64 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.2872 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139161 ave 139161 max 139161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139161 Ave neighs/atom = 1199.66 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 : 1114549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114549 -10.235063 -10.235063 17.242139 1.3883282 -0.89228152 51.230371 -10.235063 0 1114600 -10.236115 -10.236115 0.38270951 3.152285 -2.7584201 0.7542637 -10.236115 0 1114700 -10.236149 -10.236149 0.028782778 0.016093895 0.089700761 -0.019446322 -10.236149 0 1114800 -10.236149 -10.236149 -0.0013209624 0.0097034891 -0.0035184372 -0.010147939 -10.236149 0 1114900 -10.236149 -10.236149 -0.010586615 -0.0023359342 -0.014795742 -0.01462817 -10.236149 0 1115000 -10.23615 -10.23615 -0.020353513 -0.065745146 0.041787051 -0.037102444 -10.23615 0 1115100 -10.23615 -10.23615 -0.0062107731 -0.013192896 0.0022073874 -0.0076468109 -10.23615 0 1115184 -10.23615 -10.23615 -0.00064849345 0.00012406686 -0.0015796083 -0.00048993893 -10.23615 0 Loop time of 10.9661 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2350629565 -10.2361495415 -10.2361495415 Force two-norm initial, final = 0.137275 4.58365e-06 Force max component initial, final = 0.134031 4.13491e-06 Final line search alpha, max atom move = 1 4.13491e-06 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.31 Neigh | 0.057073 | 0.057073 | 0.057073 | 0.0 | 0.52 Comm | 0.070189 | 0.070189 | 0.070189 | 0.0 | 0.64 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.1667 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139041 ave 139041 max 139041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139041 Ave neighs/atom = 1198.63 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 : 1115184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115184 -10.227754 -10.227754 16.312012 -0.14433287 -0.27402172 49.354392 -10.227754 0 1115200 -10.228601 -10.228601 -2.2912725 -2.6285175 -3.8555326 -0.38976725 -10.228601 0 1115300 -10.228743 -10.228743 -0.12774252 -0.2761958 0.084591308 -0.19162308 -10.228743 0 1115400 -10.228746 -10.228746 0.047436753 0.032140354 -0.13336271 0.24353261 -10.228746 0 1115500 -10.228746 -10.228746 -0.0012962171 0.00034263046 -0.11067639 0.10644511 -10.228746 0 1115600 -10.228746 -10.228746 0.0077030028 0.018264304 0.0084784508 -0.0036337463 -10.228746 0 1115700 -10.228746 -10.228746 0.021618901 0.002740544 0.022218734 0.039897426 -10.228746 0 1115800 -10.228746 -10.228746 0.0016760008 0.0024807198 -0.0030049555 0.0055522382 -10.228746 0 1115900 -10.228746 -10.228746 3.7042179e-05 0.00014144862 0.00026339929 -0.00029372137 -10.228746 0 1116000 -10.228746 -10.228746 0.00012392608 6.9768174e-05 0.00015422151 0.00014778855 -10.228746 0 1116100 -10.228746 -10.228746 7.4241743e-05 7.042324e-05 7.6772946e-05 7.5529043e-05 -10.228746 0 1116200 -10.228746 -10.228746 0.00011243613 0.00013078762 9.9922304e-05 0.00010659847 -10.228746 0 1116300 -10.228746 -10.228746 5.4200808e-06 8.3416386e-06 7.840471e-06 7.8132813e-08 -10.228746 0 1116400 -10.228746 -10.228746 1.9695626e-07 -3.6851183e-07 6.6826464e-07 2.9111596e-07 -10.228746 0 1116412 -10.228746 -10.228746 6.3548538e-08 5.0338449e-07 -2.9388135e-08 -2.8335074e-07 -10.228746 0 Loop time of 21.2563 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2277536258 -10.2287458706 -10.2287458706 Force two-norm initial, final = 0.132167 1.61578e-09 Force max component initial, final = 0.1292 1.31868e-09 Final line search alpha, max atom move = 1 1.31868e-09 Iterations, force evaluations = 1228 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.741 | 20.741 | 20.741 | 0.0 | 97.58 Neigh | 0.058332 | 0.058332 | 0.058332 | 0.0 | 0.27 Comm | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.62 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 0.01 Other | | 0.3227 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 1197.84 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 : 1116412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116412 -10.221262 -10.221262 14.735545 -1.1966928 0.085933764 45.317395 -10.221262 0 1116500 -10.222082 -10.222082 -0.26545222 1.0391058 -1.5433178 -0.29214464 -10.222082 0 1116600 -10.22209 -10.22209 -0.067719874 0.22645427 -0.36481675 -0.064797135 -10.22209 0 1116700 -10.222092 -10.222092 0.25132837 0.39730233 0.35137598 0.0053068018 -10.222092 0 1116800 -10.222093 -10.222093 -0.064054221 -0.00084128732 -0.047233975 -0.1440874 -10.222093 0 1116900 -10.222093 -10.222093 0.0053721715 0.0029069975 -0.0010427931 0.01425231 -10.222093 0 1117000 -10.222093 -10.222093 -0.0055361197 -0.0050566828 -0.0060481567 -0.0055035196 -10.222093 0 1117100 -10.222093 -10.222093 0.0020275936 0.0074199547 0.00058014129 -0.0019173152 -10.222093 0 1117200 -10.222093 -10.222093 0.00029684692 0.00015423945 -0.00031894818 0.0010552495 -10.222093 0 1117300 -10.222093 -10.222093 0.00023553806 0.00029726061 -0.0008034893 0.0012128429 -10.222093 0 1117400 -10.222093 -10.222093 0.00013809827 -0.00012434749 -0.0002404499 0.00077909219 -10.222093 0 1117499 -10.222093 -10.222093 -5.723138e-07 9.0027934e-06 -8.4207211e-06 -2.2990137e-06 -10.222093 0 Loop time of 18.7829 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2212620889 -10.2220934669 -10.2220934669 Force two-norm initial, final = 0.121383 3.69226e-07 Force max component initial, final = 0.118702 9.01516e-08 Final line search alpha, max atom move = 0.5 4.50758e-08 Iterations, force evaluations = 1087 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 97.64 Neigh | 0.036066 | 0.036066 | 0.036066 | 0.0 | 0.19 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.63 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 0.2858 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138853 ave 138853 max 138853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138853 Ave neighs/atom = 1197.01 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 : 1117499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117499 -10.223356 -10.223356 -2.5357024 -0.58818405 0.82244785 -7.8413709 -10.223356 0 1117500 -10.223358 -10.223358 1.0837231 1.4035775 1.9098223 -0.062230533 -10.223358 0 1117600 -10.223386 -10.223386 -0.10284698 -0.17009997 -0.0072788244 -0.13116214 -10.223386 0 1117700 -10.223386 -10.223386 0.013896164 0.0060247363 0.032500696 0.0031630603 -10.223386 0 1117800 -10.223386 -10.223386 0.012398806 0.015221501 0.0031107272 0.01886419 -10.223386 0 1117900 -10.223386 -10.223386 -0.0011699591 -0.0015403443 -0.0023840076 0.00041447462 -10.223386 0 1118000 -10.223386 -10.223386 0.0030468444 0.0033742327 0.0052536596 0.00051264095 -10.223386 0 1118100 -10.223386 -10.223386 -0.00019743479 -0.00018847196 -0.00026978544 -0.00013404695 -10.223386 0 1118126 -10.223386 -10.223386 -4.5272611e-05 -6.4639117e-05 -0.00010980026 3.8621546e-05 -10.223386 0 Loop time of 10.9363 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2233564316 -10.2233857117 -10.2233857117 Force two-norm initial, final = 0.0211609 3.51287e-07 Force max component initial, final = 0.0205506 2.87729e-07 Final line search alpha, max atom move = 1 2.87729e-07 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 97.76 Neigh | 0.0099111 | 0.0099111 | 0.0099111 | 0.0 | 0.09 Comm | 0.068085 | 0.068085 | 0.068085 | 0.0 | 0.62 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.1655 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139113 ave 139113 max 139113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139113 Ave neighs/atom = 1199.25 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 : 1118126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118126 -10.216942 -10.216942 12.830113 -1.8624344 0.44805434 39.904718 -10.216942 0 1118200 -10.217577 -10.217577 0.2087853 0.48669566 -0.027086497 0.16674672 -10.217577 0 1118300 -10.217585 -10.217585 0.11760939 0.099762716 0.13445993 0.11860552 -10.217585 0 1118400 -10.217586 -10.217586 0.25267271 0.15963876 0.30409289 0.29428649 -10.217586 0 1118500 -10.217589 -10.217589 0.10377005 0.21090105 0.14542543 -0.045016318 -10.217589 0 1118600 -10.217589 -10.217589 0.0024797413 0.047356816 0.035004534 -0.074922126 -10.217589 0 1118700 -10.217589 -10.217589 0.0059644202 0.0019374896 0.013779108 0.0021766628 -10.217589 0 1118800 -10.217589 -10.217589 -0.0016553393 -0.0011939439 -0.0042767084 0.00050463435 -10.217589 0 1118900 -10.217589 -10.217589 -0.00038207451 -0.002593181 -0.0014369268 0.0028838843 -10.217589 0 1119000 -10.217589 -10.217589 0.00053285593 0.0006224014 0.00094254803 3.3618361e-05 -10.217589 0 1119100 -10.217589 -10.217589 -0.00079508595 -0.000453194 -0.00093211348 -0.00099995037 -10.217589 0 1119194 -10.217589 -10.217589 -3.7779256e-06 4.2807314e-06 -5.6492048e-06 -9.9653034e-06 -10.217589 0 Loop time of 18.6369 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2169416583 -10.2175894484 -10.2175894484 Force two-norm initial, final = 0.106962 2.96446e-07 Force max component initial, final = 0.10457 9.28133e-08 Final line search alpha, max atom move = 0.5 4.64067e-08 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 97.55 Neigh | 0.052871 | 0.052871 | 0.052871 | 0.0 | 0.28 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.63 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 0.2851 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 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 : 1119194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119194 -10.212173 -10.212173 10.917304 -2.0963015 0.46191761 34.386297 -10.212173 0 1119200 -10.212493 -10.212493 -6.6994259 -8.8594479 -7.5093396 -3.7294902 -10.212493 0 1119300 -10.212634 -10.212634 0.75250983 0.7700379 0.73474166 0.75274993 -10.212634 0 1119400 -10.212648 -10.212648 0.16328382 0.55433033 0.025047618 -0.089526478 -10.212648 0 1119500 -10.212656 -10.212656 -0.13729341 0.045971457 -0.28538489 -0.17246679 -10.212656 0 1119600 -10.212656 -10.212656 -0.019685995 -0.0048783941 -0.045886242 -0.0082933477 -10.212656 0 1119700 -10.212656 -10.212656 0.011035229 0.013005563 0.038312871 -0.018212745 -10.212656 0 1119800 -10.212656 -10.212656 0.010480667 0.015977997 0.011530814 0.0039331905 -10.212656 0 1119900 -10.212656 -10.212656 -0.00012067668 -0.00039509235 -0.00026023515 0.00029329746 -10.212656 0 1120000 -10.212656 -10.212656 -1.9038879e-05 -3.1919789e-05 -4.5549232e-06 -2.0641924e-05 -10.212656 0 1120018 -10.212656 -10.212656 6.9779651e-06 1.0293285e-05 1.2746397e-06 9.3659708e-06 -10.212656 0 Loop time of 14.2891 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2121728172 -10.212656381 -10.212656381 Force two-norm initial, final = 0.092238 4.21722e-08 Force max component initial, final = 0.0901544 2.70005e-08 Final line search alpha, max atom move = 0.5 1.35002e-08 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 97.65 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.21 Comm | 0.088389 | 0.088389 | 0.088389 | 0.0 | 0.62 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.01 Other | | 0.2162 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139021 ave 139021 max 139021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139021 Ave neighs/atom = 1198.46 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 : 1120018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120018 -10.208238 -10.208238 9.0374727 -2.0477118 0.45884984 28.70128 -10.208238 0 1120100 -10.208576 -10.208576 -0.50058771 -1.2038222 -1.0899263 0.79198527 -10.208576 0 1120200 -10.208577 -10.208577 0.00055113097 -0.0054767636 -0.046346247 0.053476404 -10.208577 0 1120300 -10.208578 -10.208578 0.078768237 0.091325029 0.032498021 0.11248166 -10.208578 0 1120400 -10.208578 -10.208578 0.00088741015 0.0044565537 0.00021695998 -0.0020112832 -10.208578 0 1120500 -10.208578 -10.208578 -0.00062843883 9.7489321e-05 -0.00065713732 -0.0013256685 -10.208578 0 1120600 -10.208578 -10.208578 -0.00062185822 -0.0010006912 -0.00049327596 -0.00037160746 -10.208578 0 1120619 -10.208578 -10.208578 -0.0010554117 -0.0012405618 -0.00056230665 -0.0013633666 -10.208578 0 Loop time of 10.5001 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2082378657 -10.2085776088 -10.2085776088 Force two-norm initial, final = 0.0770397 5.07656e-06 Force max component initial, final = 0.0752826 3.57607e-06 Final line search alpha, max atom move = 1 3.57607e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 97.52 Neigh | 0.032875 | 0.032875 | 0.032875 | 0.0 | 0.31 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 0.63 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.1603 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138981 ave 138981 max 138981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138981 Ave neighs/atom = 1198.11 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 : 1120619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120619 -10.205101 -10.205101 7.1741901 -1.8441321 0.38699537 22.979707 -10.205101 0 1120700 -10.205315 -10.205315 -0.52879719 -0.604373 -0.3506455 -0.63137307 -10.205315 0 1120800 -10.205319 -10.205319 0.064112381 -0.14008055 0.022532879 0.30988482 -10.205319 0 1120900 -10.20532 -10.20532 0.016379108 -0.16090148 -0.025879545 0.23591835 -10.20532 0 1121000 -10.205322 -10.205322 -0.017536239 0.076283759 0.010720778 -0.13961325 -10.205322 0 1121100 -10.205322 -10.205322 -0.00032517503 0.00076510321 -0.0017503457 9.717415e-06 -10.205322 0 1121200 -10.205322 -10.205322 -0.0017697555 -0.0016214166 -0.0019060902 -0.0017817596 -10.205322 0 1121300 -10.205322 -10.205322 -1.1570009e-06 -3.3959125e-06 1.416506e-06 -1.4915963e-06 -10.205322 0 1121325 -10.205322 -10.205322 1.6395894e-08 -1.2307155e-08 1.8671889e-08 4.2822948e-08 -10.205322 0 Loop time of 12.2029 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.20510099 -10.2053220843 -10.2053220843 Force two-norm initial, final = 0.0617278 4.4114e-09 Force max component initial, final = 0.0602978 9.31686e-10 Final line search alpha, max atom move = 0.5 4.65843e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.916 | 11.916 | 11.916 | 0.0 | 97.65 Neigh | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.19 Comm | 0.076924 | 0.076924 | 0.076924 | 0.0 | 0.63 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.01 Other | | 0.186 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 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 : 1121325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121325 -10.202725 -10.202725 5.4050179 -1.5145445 0.29170124 17.437897 -10.202725 0 1121400 -10.202851 -10.202851 0.24876459 -0.019920982 0.31069145 0.45552331 -10.202851 0 1121500 -10.202853 -10.202853 -0.056781235 0.024154591 -0.13532183 -0.059176463 -10.202853 0 1121600 -10.202854 -10.202854 -0.064900871 -0.097179412 -0.00049785171 -0.097025349 -10.202854 0 1121700 -10.202854 -10.202854 -0.018438312 -0.02617939 -0.016326413 -0.012809133 -10.202854 0 1121800 -10.202854 -10.202854 0.0027320102 0.00086110406 0.0053105584 0.002024368 -10.202854 0 1121900 -10.202854 -10.202854 -3.6530222e-05 9.5581128e-06 -0.00040651201 0.00028736323 -10.202854 0 1122000 -10.202854 -10.202854 -2.1287701e-06 1.0887964e-05 -3.9593107e-06 -1.3314963e-05 -10.202854 0 1122031 -10.202854 -10.202854 -7.9898341e-08 4.7241926e-07 3.1956163e-09 -7.153099e-07 -10.202854 0 Loop time of 12.3412 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2027245561 -10.2028538873 -10.2028538873 Force two-norm initial, final = 0.0468691 3.68132e-08 Force max component initial, final = 0.0457705 1.0321e-08 Final line search alpha, max atom move = 0.5 5.16052e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 97.54 Neigh | 0.035759 | 0.035759 | 0.035759 | 0.0 | 0.29 Comm | 0.078297 | 0.078297 | 0.078297 | 0.0 | 0.63 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.1883 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 1196.87 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 : 1122031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122031 -10.201077 -10.201077 3.7232136 -1.093453 0.19926077 12.063833 -10.201077 0 1122100 -10.201139 -10.201139 -0.19330446 0.011088304 -0.43299822 -0.15800348 -10.201139 0 1122200 -10.20114 -10.20114 0.057174449 0.04303788 -0.0048675656 0.13335303 -10.20114 0 1122300 -10.20114 -10.20114 -0.10268325 -0.23899052 -0.0061750731 -0.062884163 -10.20114 0 1122400 -10.20114 -10.20114 0.031856363 0.03692297 0.041283777 0.017362342 -10.20114 0 1122500 -10.20114 -10.20114 0.010752429 0.046326117 -0.028298709 0.01422988 -10.20114 0 1122600 -10.20114 -10.20114 -0.0012473202 -0.0026955172 0.00057918266 -0.0016256261 -10.20114 0 1122700 -10.20114 -10.20114 -1.3448608e-05 1.8337906e-05 -4.5013688e-07 -5.8233593e-05 -10.20114 0 1122740 -10.20114 -10.20114 7.8122318e-08 9.2170985e-06 9.9300172e-06 -1.8912749e-05 -10.20114 0 Loop time of 12.3264 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2010767168 -10.2011400711 -10.2011400711 Force two-norm initial, final = 0.032441 8.61158e-08 Force max component initial, final = 0.0316723 4.96536e-08 Final line search alpha, max atom move = 0.5 2.48268e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 97.69 Neigh | 0.017603 | 0.017603 | 0.017603 | 0.0 | 0.14 Comm | 0.077567 | 0.077567 | 0.077567 | 0.0 | 0.63 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.01 Other | | 0.1885 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 1197.28 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122740 -10.200134 -10.200134 2.1045047 -0.64456564 0.097253885 6.8608259 -10.200134 0 1122800 -10.200155 -10.200155 -0.012151613 0.18155927 -0.028411373 -0.18960273 -10.200155 0 1122900 -10.200156 -10.200156 0.0050992141 0.0099586399 -0.016379772 0.021718774 -10.200156 0 1123000 -10.200156 -10.200156 0.0010085505 -0.023822704 0.016745121 0.010103235 -10.200156 0 1123100 -10.200156 -10.200156 0.0091427369 0.0011951672 0.0049341983 0.021298845 -10.200156 0 1123200 -10.200156 -10.200156 0.0059984734 0.0047275104 0.0069800221 0.0062878878 -10.200156 0 1123300 -10.200156 -10.200156 0.0010403309 0.0010538261 0.0015866302 0.00048053635 -10.200156 0 1123400 -10.200156 -10.200156 0.0019722147 0.0027523155 0.0055743409 -0.0024100122 -10.200156 0 1123464 -10.200156 -10.200156 -1.9569824e-06 -1.305585e-05 -1.0378784e-05 1.7563686e-05 -10.200156 0 Loop time of 12.5242 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2001343437 -10.2001558376 -10.2001558376 Force two-norm initial, final = 0.0184668 1.45415e-07 Force max component initial, final = 0.0180154 4.61195e-08 Final line search alpha, max atom move = 0.5 2.30597e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 97.75 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 0.09 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 0.62 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.01 Other | | 0.1911 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138835 ave 138835 max 138835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138835 Ave neighs/atom = 1196.85 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 : 1123464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123464 -10.199884 -10.199884 0.58273587 -0.15662037 0.034064768 1.8707632 -10.199884 0 1123500 -10.199886 -10.199886 0.0032198745 -0.0089235987 -0.031678219 0.050261441 -10.199886 0 1123600 -10.199886 -10.199886 0.011140942 0.021959191 0.015934511 -0.0044708747 -10.199886 0 1123700 -10.199886 -10.199886 -0.0022172538 -0.0010027649 0.0069015798 -0.012550576 -10.199886 0 1123800 -10.199886 -10.199886 -0.0022725068 -0.00098290501 -0.0016737409 -0.0041608745 -10.199886 0 1123900 -10.199886 -10.199886 0.00030911401 0.00032686171 0.00033180415 0.00026867616 -10.199886 0 1124000 -10.199886 -10.199886 1.8546306e-05 2.183683e-05 2.0300437e-05 1.3501651e-05 -10.199886 0 1124100 -10.199886 -10.199886 -4.6659697e-08 1.3972709e-07 -4.0463716e-07 1.2493098e-07 -10.199886 0 1124168 -10.199886 -10.199886 -5.6254495e-09 -2.0386043e-08 6.0122774e-09 -2.5025828e-09 -10.199886 0 Loop time of 12.1181 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1998837403 -10.199886152 -10.199886152 Force two-norm initial, final = 0.00507935 2.38484e-10 Force max component initial, final = 0.0049128 5.79371e-11 Final line search alpha, max atom move = 0.5 2.89686e-11 Iterations, force evaluations = 704 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075087 | 0.075087 | 0.075087 | 0.0 | 0.62 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.1849 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138822 ave 138822 max 138822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138822 Ave neighs/atom = 1196.74 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124168 -10.200322 -10.200322 -0.92980938 0.28726092 -0.082328808 -2.9943603 -10.200322 0 1124200 -10.200326 -10.200326 0.14241733 0.22122524 -0.1532141 0.35924086 -10.200326 0 1124300 -10.200327 -10.200327 -0.057908332 -0.085264717 -0.038967261 -0.049493016 -10.200327 0 1124400 -10.200327 -10.200327 -0.00022710855 -0.00072987825 -0.00075749327 0.00080604587 -10.200327 0 1124500 -10.200327 -10.200327 0.00034741051 -0.00014947489 0.00036244891 0.00082925751 -10.200327 0 1124600 -10.200327 -10.200327 -0.00039237357 -0.00014422662 -0.00010638207 -0.00092651204 -10.200327 0 1124700 -10.200327 -10.200327 1.3420717e-06 -7.2326049e-07 -5.2698561e-07 5.2764612e-06 -10.200327 0 1124705 -10.200327 -10.200327 1.0061375e-08 1.7639358e-06 1.7490368e-06 -3.4827885e-06 -10.200327 0 Loop time of 9.24694 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2003216766 -10.2003265879 -10.2003265879 Force two-norm initial, final = 0.00808694 1.46358e-08 Force max component initial, final = 0.00786368 9.14636e-09 Final line search alpha, max atom move = 1 9.14636e-09 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0419 | 9.0419 | 9.0419 | 0.0 | 97.78 Neigh | 0.0045111 | 0.0045111 | 0.0045111 | 0.0 | 0.05 Comm | 0.057956 | 0.057956 | 0.057956 | 0.0 | 0.63 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.1414 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124705 -10.201455 -10.201455 -2.3867268 0.73719298 -0.15422716 -7.7431461 -10.201455 0 1124800 -10.201482 -10.201482 0.14957224 0.16250136 0.25634961 0.029865765 -10.201482 0 1124900 -10.201483 -10.201483 -0.055895841 0.066645796 0.024966343 -0.25929966 -10.201483 0 1125000 -10.201484 -10.201484 0.03370087 0.10897315 0.04326909 -0.051139631 -10.201484 0 1125100 -10.201484 -10.201484 -0.12329621 -0.15744496 -0.098621362 -0.11382229 -10.201484 0 1125200 -10.201484 -10.201484 0.00036035151 -0.0063301303 0.0029608955 0.0044502893 -10.201484 0 1125300 -10.201484 -10.201484 -0.0035856999 -0.0036399826 -0.0033289192 -0.0037881981 -10.201484 0 1125400 -10.201484 -10.201484 -0.00014363391 -7.0157475e-05 -0.00062190957 0.00026116531 -10.201484 0 1125421 -10.201484 -10.201484 1.0832353e-06 -5.1998725e-07 1.8159324e-06 1.9537607e-06 -10.201484 0 Loop time of 12.3795 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2014554769 -10.2014839692 -10.2014839692 Force two-norm initial, final = 0.0208383 5.71534e-08 Force max component initial, final = 0.0203339 1.44432e-08 Final line search alpha, max atom move = 0.5 7.22159e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.102 | 12.102 | 12.102 | 0.0 | 97.76 Neigh | 0.012071 | 0.012071 | 0.012071 | 0.0 | 0.10 Comm | 0.075778 | 0.075778 | 0.075778 | 0.0 | 0.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.1883 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138797 ave 138797 max 138797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138797 Ave neighs/atom = 1196.53 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125421 -10.203302 -10.203302 -3.8388993 1.1273693 -0.22727412 -12.416793 -10.203302 0 1125500 -10.203375 -10.203375 -0.15926934 -0.14042981 -0.22734311 -0.1100351 -10.203375 0 1125600 -10.203375 -10.203375 -0.0058286591 -0.009793112 0.0058245518 -0.013517417 -10.203375 0 1125700 -10.203375 -10.203375 0.0022439501 0.0057776064 0.011837059 -0.010882815 -10.203375 0 1125800 -10.203375 -10.203375 -0.0011768224 -0.00031754547 -0.00018375275 -0.0030291691 -10.203375 0 1125900 -10.203375 -10.203375 0.0013918769 0.0015708728 0.00099201267 0.0016127451 -10.203375 0 1126000 -10.203375 -10.203375 -0.0018160311 -0.0018621503 -0.0025319237 -0.0010540194 -10.203375 0 1126100 -10.203375 -10.203375 -3.5790541e-05 -0.00031497742 -0.0001469553 0.0003545611 -10.203375 0 1126169 -10.203375 -10.203375 -2.3929119e-08 -6.0931914e-07 9.7686583e-07 -4.3933405e-07 -10.203375 0 Loop time of 13.0461 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2033022067 -10.2033753953 -10.2033753953 Force two-norm initial, final = 0.033388 7.81022e-08 Force max component initial, final = 0.0326034 1.98671e-08 Final line search alpha, max atom move = 0.5 9.93357e-09 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 97.68 Neigh | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.15 Comm | 0.081872 | 0.081872 | 0.081872 | 0.0 | 0.63 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.01 Other | | 0.1988 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126169 -10.205889 -10.205889 -5.2725386 1.4528325 -0.3001659 -16.970282 -10.205889 0 1126200 -10.206017 -10.206017 -0.17064702 -0.1464397 -0.19750963 -0.16799172 -10.206017 0 1126300 -10.206028 -10.206028 0.31220548 0.41430836 0.41592708 0.10638099 -10.206028 0 1126400 -10.206028 -10.206028 -0.15711354 -0.14541998 -0.2069868 -0.11893385 -10.206028 0 1126500 -10.206028 -10.206028 0.023532977 0.0081260881 0.010796663 0.051676181 -10.206028 0 1126600 -10.206028 -10.206028 -0.0056905452 -0.009289893 0.00070287669 -0.0084846193 -10.206028 0 1126700 -10.206028 -10.206028 -0.00066969619 0.00048428704 -0.0020507014 -0.00044267423 -10.206028 0 1126800 -10.206028 -10.206028 -0.00011983283 -3.016094e-05 -0.00013441937 -0.00019491819 -10.206028 0 1126875 -10.206028 -10.206028 -1.5065227e-07 1.4589816e-07 -9.1058864e-07 3.1273366e-07 -10.206028 0 Loop time of 12.1624 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.205889283 -10.2060284205 -10.2060284205 Force two-norm initial, final = 0.045609 1.74304e-07 Force max component initial, final = 0.0445514 3.63032e-08 Final line search alpha, max atom move = 0.5 1.81516e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 97.69 Neigh | 0.016045 | 0.016045 | 0.016045 | 0.0 | 0.13 Comm | 0.076821 | 0.076821 | 0.076821 | 0.0 | 0.63 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.1871 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 1197.02 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 : 1126875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126875 -10.209251 -10.209251 -6.7400647 1.6262698 -0.3764325 -21.470031 -10.209251 0 1126900 -10.209452 -10.209452 0.48751181 0.82800023 0.18434761 0.45018758 -10.209452 0 1127000 -10.209477 -10.209477 -0.0084121377 0.013868218 -0.011729926 -0.027374705 -10.209477 0 1127100 -10.209477 -10.209477 0.022137216 -0.0073398465 0.0047935245 0.06895797 -10.209477 0 1127200 -10.209477 -10.209477 0.011970425 0.041143427 0.040655879 -0.045888031 -10.209477 0 1127300 -10.209477 -10.209477 0.027471227 0.028953339 0.029795545 0.023664797 -10.209477 0 1127400 -10.209477 -10.209477 -0.020566197 -0.010596462 -0.028408898 -0.022693231 -10.209477 0 1127500 -10.209477 -10.209477 0.00059851439 0.0011531817 2.130011e-05 0.0006210613 -10.209477 0 1127600 -10.209477 -10.209477 9.9753802e-06 -6.8578821e-06 2.8965537e-05 7.8184856e-06 -10.209477 0 1127700 -10.209477 -10.209477 1.424814e-05 4.4711431e-05 -1.705648e-05 1.508947e-05 -10.209477 0 1127800 -10.209477 -10.209477 -2.0046583e-05 -1.2755399e-05 -2.8573956e-05 -1.8810393e-05 -10.209477 0 1127869 -10.209477 -10.209477 6.2146073e-07 8.1764115e-07 4.3950032e-07 6.0724073e-07 -10.209477 0 Loop time of 17.3301 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2092506156 -10.209477376 -10.209477376 Force two-norm initial, final = 0.0576537 3.08796e-09 Force max component initial, final = 0.0563501 2.14521e-09 Final line search alpha, max atom move = 1 2.14521e-09 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.914 | 16.914 | 16.914 | 0.0 | 97.60 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 0.24 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.63 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.2639 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 1197.06 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127869 -10.213422 -10.213422 -8.1934327 1.7033551 -0.42596947 -25.857684 -10.213422 0 1127900 -10.213719 -10.213719 -1.1874432 -3.2623705 1.4548264 -1.7547854 -10.213719 0 1128000 -10.213757 -10.213757 0.048894789 0.056098923 0.048653425 0.041932019 -10.213757 0 1128100 -10.213758 -10.213758 0.025773964 0.029666816 -0.063009093 0.11066417 -10.213758 0 1128200 -10.213758 -10.213758 -0.0020591039 -0.0017354349 -0.0088981752 0.0044562983 -10.213758 0 1128300 -10.213758 -10.213758 0.00016139093 -3.9345796e-05 -0.00016640843 0.00068992702 -10.213758 0 1128388 -10.213758 -10.213758 -2.6221932e-05 -0.00032506614 -8.7207641e-05 0.00033360798 -10.213758 0 Loop time of 9.02048 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2134221987 -10.2137577251 -10.2137577251 Force two-norm initial, final = 0.069384 1.24459e-06 Force max component initial, final = 0.0678438 8.75301e-07 Final line search alpha, max atom move = 1 8.75301e-07 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7696 | 8.7696 | 8.7696 | 0.0 | 97.22 Neigh | 0.051895 | 0.051895 | 0.051895 | 0.0 | 0.58 Comm | 0.0599 | 0.0599 | 0.0599 | 0.0 | 0.66 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.01 Other | | 0.138 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 1197.78 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 : 1128388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128388 -10.218434 -10.218434 -9.6207885 1.6206313 -0.4289606 -30.054036 -10.218434 0 1128400 -10.218805 -10.218805 1.7590722 -0.35046554 1.7776289 3.8500532 -10.218805 0 1128500 -10.218882 -10.218882 0.095927343 -0.93112173 1.7618427 -0.54293897 -10.218882 0 1128600 -10.218895 -10.218895 0.29911251 -0.13014184 0.68478924 0.34269014 -10.218895 0 1128700 -10.218897 -10.218897 -0.019826767 0.13609788 -0.16587346 -0.029704715 -10.218897 0 1128800 -10.218897 -10.218897 -0.044836309 -0.036877151 -0.065212584 -0.032419193 -10.218897 0 1128900 -10.218897 -10.218897 -0.00086014638 -0.0021369806 0.00017431553 -0.00061777411 -10.218897 0 1129000 -10.218897 -10.218897 4.523144e-05 0.0001289346 -7.4007874e-07 7.4997987e-06 -10.218897 0 1129094 -10.218897 -10.218897 2.1107256e-07 -5.6030592e-08 -1.0729428e-06 1.762191e-06 -10.218897 0 Loop time of 12.3362 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.218433853 -10.218896716 -10.218896716 Force two-norm initial, final = 0.0805822 3.02812e-07 Force max component initial, final = 0.0788229 6.37482e-08 Final line search alpha, max atom move = 0.5 3.18741e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.022 | 12.022 | 12.022 | 0.0 | 97.45 Neigh | 0.047896 | 0.047896 | 0.047896 | 0.0 | 0.39 Comm | 0.077945 | 0.077945 | 0.077945 | 0.0 | 0.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.1869 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139022 ave 139022 max 139022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139022 Ave neighs/atom = 1198.47 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 : 1129094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129094 -10.224292 -10.224292 -10.964027 1.3586725 -0.38543549 -33.865318 -10.224292 0 1129100 -10.224692 -10.224692 1.8692068 2.3789949 2.6801817 0.54844363 -10.224692 0 1129200 -10.224891 -10.224891 0.91939773 0.47280825 -0.56347405 2.848859 -10.224891 0 1129300 -10.224894 -10.224894 -0.034080824 -0.10567963 -0.055995694 0.059432853 -10.224894 0 1129400 -10.224894 -10.224894 0.1335111 0.023104378 0.23338645 0.14404248 -10.224894 0 1129500 -10.224894 -10.224894 0.046269389 -0.010637579 0.071167614 0.078278133 -10.224894 0 1129600 -10.224894 -10.224894 0.016487933 0.04520428 0.015449389 -0.01118987 -10.224894 0 1129700 -10.224894 -10.224894 0.011521008 0.029522393 0.0069244227 -0.0018837933 -10.224894 0 1129800 -10.224894 -10.224894 0.00057431232 0.00064425255 0.00072652022 0.0003521642 -10.224894 0 1129900 -10.224894 -10.224894 -0.0037449541 -0.0032867357 -0.0031200384 -0.0048280881 -10.224894 0 1130000 -10.224894 -10.224894 -0.00082975489 -0.00090259851 -0.00090988075 -0.0006767854 -10.224894 0 1130100 -10.224894 -10.224894 -0.0002107614 -0.00026609712 -0.00027840694 -8.778015e-05 -10.224894 0 1130192 -10.224894 -10.224894 -1.9857809e-05 -3.4649098e-05 -1.7277232e-05 -7.647098e-06 -10.224894 0 Loop time of 19.0751 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2242924227 -10.2248942764 -10.2248942764 Force two-norm initial, final = 0.0907426 1.39959e-07 Force max component initial, final = 0.0887783 9.07795e-08 Final line search alpha, max atom move = 0.5 4.53898e-08 Iterations, force evaluations = 1098 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 97.41 Neigh | 0.076828 | 0.076828 | 0.076828 | 0.0 | 0.40 Comm | 0.12369 | 0.12369 | 0.12369 | 0.0 | 0.65 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.01 Other | | 0.2913 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130192 -10.230953 -10.230953 -12.13176 0.85303638 -0.22259055 -37.025725 -10.230953 0 1130200 -10.231451 -10.231451 -0.065863536 5.2060612 3.9900372 -9.393689 -10.231451 0 1130300 -10.231676 -10.231676 1.0857468 0.95148072 0.9156896 1.39007 -10.231676 0 1130400 -10.23169 -10.23169 0.021509555 0.21071192 0.32509091 -0.47127417 -10.23169 0 1130500 -10.23169 -10.23169 -0.015327699 -0.031295662 -0.00073954614 -0.013947888 -10.23169 0 1130600 -10.23169 -10.23169 0.02958572 0.022999315 0.017513689 0.048244156 -10.23169 0 1130700 -10.23169 -10.23169 0.0079268513 0.007940099 0.0080683563 0.0077720985 -10.23169 0 1130800 -10.23169 -10.23169 0.014722361 0.0085788894 0.0077949645 0.027793229 -10.23169 0 1130900 -10.23169 -10.23169 0.041307268 0.044079587 0.062574196 0.017268023 -10.23169 0 1131000 -10.23169 -10.23169 -0.00033154947 -0.00019375322 -0.00018699836 -0.00061389683 -10.23169 0 1131100 -10.23169 -10.23169 0.0004890387 0.001555982 -0.00037960765 0.00029074173 -10.23169 0 1131200 -10.23169 -10.23169 8.9966538e-06 -1.215734e-05 2.4268704e-05 1.4878598e-05 -10.23169 0 1131254 -10.23169 -10.23169 7.8687495e-08 3.2471109e-06 -2.5095029e-06 -5.0154554e-07 -10.23169 0 Loop time of 17.566 on 1 procs for 1062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2309533702 -10.2316903863 -10.2316903863 Force two-norm initial, final = 0.0991607 1.32908e-08 Force max component initial, final = 0.0970136 8.50243e-09 Final line search alpha, max atom move = 0.5 4.25121e-09 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 97.46 Neigh | 0.07467 | 0.07467 | 0.07467 | 0.0 | 0.43 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 0.59 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 0.02 Other | | 0.2638 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 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 : 1131254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131254 -10.238273 -10.238273 -13.05433 -0.061787563 0.051664831 -39.152867 -10.238273 0 1131300 -10.239068 -10.239068 0.029069443 0.37815629 0.78145686 -1.0724048 -10.239068 0 1131400 -10.239114 -10.239114 0.014401366 0.080159405 0.047382131 -0.084337437 -10.239114 0 1131500 -10.239114 -10.239114 -0.0054735145 -0.027661715 0.03908643 -0.027845259 -10.239114 0 1131600 -10.239114 -10.239114 0.010885578 0.015206349 0.017310074 0.00014031015 -10.239114 0 1131700 -10.239114 -10.239114 0.032061654 0.037980615 0.033067141 0.025137207 -10.239114 0 1131800 -10.239114 -10.239114 0.0010553081 -0.00095696625 0.0001173766 0.004005514 -10.239114 0 1131900 -10.239114 -10.239114 -0.00032171279 -0.00032923696 -0.00045621054 -0.00017969086 -10.239114 0 1132000 -10.239114 -10.239114 -5.0370256e-05 -3.5543762e-05 -4.5131834e-05 -7.0435171e-05 -10.239114 0 1132100 -10.239114 -10.239114 -6.0195983e-08 -1.198107e-07 -1.1788019e-07 5.7102943e-08 -10.239114 0 1132200 -10.239114 -10.239114 3.7585519e-09 1.5960087e-09 1.0079034e-10 9.5788567e-09 -10.239114 0 Loop time of 14.8974 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2382729868 -10.2391144854 -10.2391144854 Force two-norm initial, final = 0.104831 2.91313e-11 Force max component initial, final = 0.10253 2.50857e-11 Final line search alpha, max atom move = 1 2.50857e-11 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 97.60 Neigh | 0.055101 | 0.055101 | 0.055101 | 0.0 | 0.37 Comm | 0.084059 | 0.084059 | 0.084059 | 0.0 | 0.56 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.217 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 1198.44 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132200 -10.245941 -10.245941 -13.337115 -1.2481593 0.60770234 -39.370887 -10.245941 0 1132300 -10.246809 -10.246809 0.15738142 0.39161037 0.047904787 0.032629101 -10.246809 0 1132400 -10.246809 -10.246809 -0.11164537 -0.18173471 -0.078777956 -0.074423451 -10.246809 0 1132500 -10.24681 -10.24681 0.015079457 0.017549753 0.010925794 0.016762826 -10.24681 0 1132600 -10.24681 -10.24681 -1.7736878e-05 -4.9087102e-05 -0.00020067936 0.00019655583 -10.24681 0 1132700 -10.24681 -10.24681 -0.00063636003 -0.0010156437 -0.00028734056 -0.00060609584 -10.24681 0 1132800 -10.24681 -10.24681 -1.5239517e-07 5.2270612e-07 -7.7828333e-07 -2.0160829e-07 -10.24681 0 1132854 -10.24681 -10.24681 1.3137113e-06 1.5306623e-06 1.5096634e-06 9.0080827e-07 -10.24681 0 Loop time of 10.496 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2459406045 -10.2468095566 -10.2468095566 Force two-norm initial, final = 0.105494 7.11134e-09 Force max component initial, final = 0.103042 4.0033e-09 Final line search alpha, max atom move = 1 4.0033e-09 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.57 Neigh | 0.042429 | 0.042429 | 0.042429 | 0.0 | 0.40 Comm | 0.059536 | 0.059536 | 0.059536 | 0.0 | 0.57 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.1526 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139138 ave 139138 max 139138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139138 Ave neighs/atom = 1199.47 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 : 1132854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132854 -10.253391 -10.253391 -12.717893 -2.8583014 1.5289894 -36.824366 -10.253391 0 1132900 -10.254112 -10.254112 -1.272003 -2.9641843 1.4341305 -2.2859552 -10.254112 0 1133000 -10.254157 -10.254157 -0.044254395 -0.50895936 2.113531 -1.7373348 -10.254157 0 1133100 -10.254161 -10.254161 0.071466281 0.053710953 0.13313063 0.027557265 -10.254161 0 1133200 -10.254161 -10.254161 -0.095607015 -0.11990116 -0.00070994962 -0.16620993 -10.254161 0 1133300 -10.254161 -10.254161 -0.11950775 -0.070855531 -0.1240136 -0.1636541 -10.254161 0 1133400 -10.254161 -10.254161 -0.0032557414 -0.0015280855 -0.0041766178 -0.0040625208 -10.254161 0 1133500 -10.254161 -10.254161 -0.0032356442 -0.001635647 -0.0032709013 -0.0048003842 -10.254161 0 1133566 -10.254161 -10.254161 2.3515639e-05 2.6616603e-05 2.223176e-05 2.1698555e-05 -10.254161 0 Loop time of 11.2373 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2533905885 -10.254161195 -10.254161195 Force two-norm initial, final = 0.0989946 3.64009e-07 Force max component initial, final = 0.096322 7.05182e-08 Final line search alpha, max atom move = 0.5 3.52591e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 97.28 Neigh | 0.076302 | 0.076302 | 0.076302 | 0.0 | 0.68 Comm | 0.065119 | 0.065119 | 0.065119 | 0.0 | 0.58 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.01 Other | | 0.1633 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139260 ave 139260 max 139260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139260 Ave neighs/atom = 1200.52 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 : 1133566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133566 -10.259771 -10.259771 -10.745562 -4.6046962 2.8699101 -30.501899 -10.259771 0 1133600 -10.260261 -10.260261 0.60874768 0.60061374 0.9454562 0.28017309 -10.260261 0 1133700 -10.260298 -10.260298 0.17522834 0.92018067 -0.58240295 0.18790731 -10.260298 0 1133800 -10.260301 -10.260301 -0.050428924 -0.38574805 0.37492847 -0.14046719 -10.260301 0 1133900 -10.260302 -10.260302 -0.038134677 -0.0028746197 -0.19814749 0.086618084 -10.260302 0 1134000 -10.260302 -10.260302 -0.029935699 -0.048456164 -0.053170532 0.011819599 -10.260302 0 1134100 -10.260302 -10.260302 1.3630813e-06 0.0047150922 0.00037454398 -0.0050855469 -10.260302 0 1134200 -10.260302 -10.260302 0.0061944666 0.0081947472 0.0041428884 0.0062457642 -10.260302 0 1134300 -10.260302 -10.260302 0.0025707039 0.0047423474 0.0054458447 -0.0024760802 -10.260302 0 1134400 -10.260302 -10.260302 7.323817e-05 -1.7000201e-05 -0.00011073533 0.00034745005 -10.260302 0 1134500 -10.260302 -10.260302 -2.1899748e-06 -1.0273453e-06 -2.912202e-06 -2.6303771e-06 -10.260302 0 1134600 -10.260302 -10.260302 7.736594e-08 2.2944053e-07 5.0449433e-09 -2.387658e-09 -10.260302 0 1134669 -10.260302 -10.260302 -3.2709966e-08 -5.3656322e-08 -2.4208501e-08 -2.0265076e-08 -10.260302 0 Loop time of 17.3629 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2597711738 -10.2603024856 -10.2603024856 Force two-norm initial, final = 0.0829431 1.97415e-10 Force max component initial, final = 0.079743 1.40213e-10 Final line search alpha, max atom move = 0.5 7.01066e-11 Iterations, force evaluations = 1103 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.978 | 16.978 | 16.978 | 0.0 | 97.78 Neigh | 0.034681 | 0.034681 | 0.034681 | 0.0 | 0.20 Comm | 0.096024 | 0.096024 | 0.096024 | 0.0 | 0.55 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.2525 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 1134669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134669 -10.264089 -10.264089 -7.2186361 -6.2632629 4.6129389 -20.005584 -10.264089 0 1134700 -10.264299 -10.264299 0.05211887 -3.7295349 1.8250142 2.0608773 -10.264299 0 1134800 -10.264321 -10.264321 0.038517046 0.11502302 0.042273182 -0.04174506 -10.264321 0 1134900 -10.264321 -10.264321 -0.0074071163 0.032408187 -0.092841425 0.03821189 -10.264321 0 1135000 -10.264321 -10.264321 0.031306615 0.025411148 0.0067993118 0.061709385 -10.264321 0 1135100 -10.264321 -10.264321 -0.0025920193 -0.010929846 0.00069700489 0.0024567836 -10.264321 0 1135200 -10.264321 -10.264321 -0.0021625886 -0.0023782057 -0.0031551316 -0.00095442864 -10.264321 0 1135300 -10.264321 -10.264321 -0.00042781084 9.1481505e-05 -0.00057985144 -0.00079506259 -10.264321 0 1135340 -10.264321 -10.264321 0.00054738689 0.00067188402 0.00043293978 0.00053733686 -10.264321 0 Loop time of 10.6022 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.264089493 -10.264321076 -10.264321076 Force two-norm initial, final = 0.057367 2.53652e-06 Force max component initial, final = 0.0522802 1.75546e-06 Final line search alpha, max atom move = 1 1.75546e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.358 | 10.358 | 10.358 | 0.0 | 97.69 Neigh | 0.030132 | 0.030132 | 0.030132 | 0.0 | 0.28 Comm | 0.059004 | 0.059004 | 0.059004 | 0.0 | 0.56 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.01 Other | | 0.1544 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139493 ave 139493 max 139493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139493 Ave neighs/atom = 1202.53 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 : 1135340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135340 -10.265637 -10.265637 -2.5720655 -7.46083 6.4335906 -6.6889572 -10.265637 0 1135400 -10.265672 -10.265672 0.014597494 0.0010525715 0.040990827 0.0017490833 -10.265672 0 1135500 -10.265672 -10.265672 -0.070852457 -0.059577593 -0.14689754 -0.0060822337 -10.265672 0 1135600 -10.265672 -10.265672 0.0022833769 0.0027876667 0.0013166272 0.0027458367 -10.265672 0 1135695 -10.265672 -10.265672 -4.6221812e-08 3.7677123e-07 -5.88007e-07 7.2570326e-08 -10.265672 0 Loop time of 5.53453 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2656368394 -10.2656723872 -10.2656723872 Force two-norm initial, final = 0.0314529 4.21858e-08 Force max component initial, final = 0.0194922 1.0432e-08 Final line search alpha, max atom move = 0.5 5.21598e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4113 | 5.4113 | 5.4113 | 0.0 | 97.77 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 0.20 Comm | 0.030761 | 0.030761 | 0.030761 | 0.0 | 0.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Other | | 0.08067 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139521 ave 139521 max 139521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139521 Ave neighs/atom = 1202.77 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135695 -10.264465 -10.264465 2.1639391 -7.9203571 7.8326063 6.5795679 -10.264465 0 1135700 -10.264482 -10.264482 -0.62424739 -4.3192109 9.3701948 -6.9237261 -10.264482 0 1135800 -10.264497 -10.264497 -0.38510892 -0.20912397 -0.26962442 -0.67657838 -10.264497 0 1135900 -10.264497 -10.264497 -0.0026295848 -0.031375858 0.024046665 -0.00055956151 -10.264497 0 1136000 -10.264497 -10.264497 0.016309201 0.010967214 0.034065627 0.0038947635 -10.264497 0 1136100 -10.264497 -10.264497 0.008435304 0.0067031468 0.0073358714 0.011266894 -10.264497 0 1136200 -10.264497 -10.264497 -0.00235644 -0.0013139337 -0.0019840337 -0.0037713527 -10.264497 0 1136300 -10.264497 -10.264497 -0.00011925395 -5.7003021e-05 -0.00016941919 -0.00013133963 -10.264497 0 1136329 -10.264497 -10.264497 6.5823105e-06 6.2424737e-05 -0.00011923376 7.6555959e-05 -10.264497 0 Loop time of 9.91941 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2644650364 -10.2644971978 -10.2644971978 Force two-norm initial, final = 0.0340872 9.99935e-07 Force max component initial, final = 0.0206909 3.11447e-07 Final line search alpha, max atom move = 0.5 1.55724e-07 Iterations, force evaluations = 634 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7079 | 9.7079 | 9.7079 | 0.0 | 97.87 Neigh | 0.011257 | 0.011257 | 0.011257 | 0.0 | 0.11 Comm | 0.054371 | 0.054371 | 0.054371 | 0.0 | 0.55 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.01 Other | | 0.145 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139491 ave 139491 max 139491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139491 Ave neighs/atom = 1202.51 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136329 -10.261363 -10.261363 5.81892 -7.6597505 8.4426619 16.673849 -10.261363 0 1136400 -10.261504 -10.261504 -0.19442655 -0.19487759 -0.18942361 -0.19897847 -10.261504 0 1136500 -10.261506 -10.261506 0.012559459 0.020265446 -0.032697721 0.050110651 -10.261506 0 1136600 -10.261506 -10.261506 -0.046500183 -0.073177243 0.044318841 -0.11064215 -10.261506 0 1136700 -10.261506 -10.261506 0.017379532 0.039852734 0.007680976 0.0046048872 -10.261506 0 1136800 -10.261506 -10.261506 -0.0033749975 -0.011810859 -0.0014494792 0.0031353458 -10.261506 0 1136900 -10.261506 -10.261506 -0.00097180354 -0.00087820458 0.0061019968 -0.0081392028 -10.261506 0 1137000 -10.261506 -10.261506 0.0025738598 0.0010137305 0.003878263 0.0028295859 -10.261506 0 1137100 -10.261506 -10.261506 3.4759938e-06 -0.00021456078 0.00025137709 -2.6388329e-05 -10.261506 0 1137200 -10.261506 -10.261506 -2.3990157e-05 -5.7618889e-05 -1.1963262e-05 -2.3883218e-06 -10.261506 0 1137300 -10.261506 -10.261506 1.2870559e-06 2.35793e-06 -5.621818e-08 1.5594559e-06 -10.261506 0 1137400 -10.261506 -10.261506 1.1078084e-07 5.1136565e-08 7.6737411e-09 2.7353222e-07 -10.261506 0 1137500 -10.261506 -10.261506 7.7774036e-09 -8.6835111e-10 -2.1124998e-09 2.6313062e-08 -10.261506 0 1137600 -10.261506 -10.261506 1.5698061e-10 1.9630486e-10 5.6033765e-11 2.1860322e-10 -10.261506 0 1137638 -10.261506 -10.261506 6.2825005e-11 4.6135951e-11 7.1536088e-11 7.0802975e-11 -10.261506 0 Loop time of 20.5439 on 1 procs for 1309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2613627033 -10.2615058622 -10.2615058622 Force two-norm initial, final = 0.0537148 3.22739e-13 Force max component initial, final = 0.0435612 1.86897e-13 Final line search alpha, max atom move = 1 1.86897e-13 Iterations, force evaluations = 1309 2613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.102 | 20.102 | 20.102 | 0.0 | 97.85 Neigh | 0.027012 | 0.027012 | 0.027012 | 0.0 | 0.13 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.55 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.01 Other | | 0.3003 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139607 ave 139607 max 139607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139607 Ave neighs/atom = 1203.51 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 : 1137638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137638 -10.25734 -10.25734 7.8311069 -6.9391649 8.2144317 22.218054 -10.25734 0 1137700 -10.257575 -10.257575 0.18663463 -0.10996694 1.3993727 -0.72950191 -10.257575 0 1137800 -10.257579 -10.257579 -0.026006437 -0.03362552 -0.022233934 -0.022159856 -10.257579 0 1137900 -10.257579 -10.257579 -0.0013910631 0.024860467 -0.030454275 0.0014206192 -10.257579 0 1138000 -10.257579 -10.257579 -0.0048239068 -0.0057728066 -0.0034770083 -0.0052219057 -10.257579 0 1138100 -10.257579 -10.257579 -5.6283453e-06 0.00013829487 -5.2547777e-05 -0.00010263213 -10.257579 0 1138200 -10.257579 -10.257579 1.5084659e-06 -1.8882607e-05 3.3507115e-06 2.0057293e-05 -10.257579 0 1138300 -10.257579 -10.257579 -5.494068e-08 -5.1539755e-08 4.6188397e-08 -1.5947068e-07 -10.257579 0 1138342 -10.257579 -10.257579 6.4963241e-09 1.5022237e-08 1.4323232e-08 -9.8564973e-09 -10.257579 0 Loop time of 11.0978 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2573395593 -10.2575787926 -10.2575787926 Force two-norm initial, final = 0.0658345 7.53325e-11 Force max component initial, final = 0.0580568 3.92713e-11 Final line search alpha, max atom move = 0.5 1.96356e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 97.64 Neigh | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.34 Comm | 0.06201 | 0.06201 | 0.06201 | 0.0 | 0.56 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.01 Other | | 0.1609 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 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 : 1138342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138342 -10.253189 -10.253189 8.3301533 -5.9955593 7.3793318 23.606687 -10.253189 0 1138400 -10.253447 -10.253447 0.018945338 -0.043863355 0.092070012 0.0086293561 -10.253447 0 1138500 -10.253451 -10.253451 -0.15473659 -0.019615308 -0.077474816 -0.36711965 -10.253451 0 1138600 -10.253452 -10.253452 -0.020936921 -0.044848926 -0.00020817294 -0.017753664 -10.253452 0 1138700 -10.253453 -10.253453 -0.037184808 -0.025563578 -0.065850216 -0.020140632 -10.253453 0 1138800 -10.253453 -10.253453 0.015317692 0.017390915 0.013780213 0.014781947 -10.253453 0 1138900 -10.253453 -10.253453 0.0053717909 0.0019435282 0.010856536 0.0033153089 -10.253453 0 1139000 -10.253453 -10.253453 0.00020949115 0.0020740294 -0.00092724664 -0.00051830935 -10.253453 0 1139100 -10.253453 -10.253453 0.00013204664 0.00027069946 0.00025095627 -0.00012551582 -10.253453 0 1139200 -10.253453 -10.253453 -0.00011094168 -0.00012642829 -0.00011709978 -8.9296988e-05 -10.253453 0 1139300 -10.253453 -10.253453 4.2277234e-07 1.9423231e-07 2.5731733e-07 8.1676737e-07 -10.253453 0 1139397 -10.253453 -10.253453 -4.3258151e-09 3.1801974e-09 3.2915412e-09 -1.9449184e-08 -10.253453 0 Loop time of 16.6066 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2531892665 -10.2534529015 -10.2534529015 Force two-norm initial, final = 0.067957 8.99843e-11 Force max component initial, final = 0.0617013 5.08319e-11 Final line search alpha, max atom move = 0.5 2.5416e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.23 | 16.23 | 16.23 | 0.0 | 97.73 Neigh | 0.041357 | 0.041357 | 0.041357 | 0.0 | 0.25 Comm | 0.092081 | 0.092081 | 0.092081 | 0.0 | 0.55 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.2417 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139486 ave 139486 max 139486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139486 Ave neighs/atom = 1202.47 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 : 1139397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139397 -10.249399 -10.249399 7.8302599 -4.8879157 6.2387368 22.139959 -10.249399 0 1139400 -10.249417 -10.249417 5.1288438 3.1765404 1.7724471 10.437544 -10.249417 0 1139500 -10.249626 -10.249626 -0.37779445 -1.162336 0.31752039 -0.28856776 -10.249626 0 1139600 -10.249627 -10.249627 0.052959438 0.11674193 0.036720385 0.0054159986 -10.249627 0 1139700 -10.249627 -10.249627 -0.0512923 -0.096006993 -0.094848302 0.036978394 -10.249627 0 1139800 -10.249627 -10.249627 -0.01340812 -0.0092893904 -0.018287767 -0.012647203 -10.249627 0 1139900 -10.249627 -10.249627 0.00028685346 0.00060323025 0.00017936817 7.7961953e-05 -10.249627 0 1140000 -10.249627 -10.249627 -0.0001945343 -0.00033033192 -0.00016013996 -9.313101e-05 -10.249627 0 1140100 -10.249627 -10.249627 -1.6997442e-07 -9.2013361e-08 -3.7506317e-08 -3.8040357e-07 -10.249627 0 1140103 -10.249627 -10.249627 -1.0847925e-09 -3.2087182e-10 1.8344217e-10 -3.1169479e-09 -10.249627 0 Loop time of 11.1181 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2493990104 -10.2496272807 -10.2496272807 Force two-norm initial, final = 0.0628203 2.20104e-09 Force max component initial, final = 0.057884 5.79201e-10 Final line search alpha, max atom move = 0.5 2.896e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 97.77 Neigh | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.20 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.56 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.1621 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139426 ave 139426 max 139426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139426 Ave neighs/atom = 1201.95 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 : 1140103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140103 -10.246234 -10.246234 6.6076782 -3.8321817 4.9260023 18.729214 -10.246234 0 1140200 -10.246397 -10.246397 -0.040309331 -0.024765951 -0.058578022 -0.037584021 -10.246397 0 1140300 -10.246397 -10.246397 5.4943897e-05 -0.0027719724 0.0011010848 0.0018357193 -10.246397 0 1140400 -10.246397 -10.246397 4.4096436e-06 1.8232963e-05 3.1785038e-06 -8.1825364e-06 -10.246397 0 1140463 -10.246397 -10.246397 -1.4545374e-09 2.4212903e-07 -3.2482211e-07 7.8329464e-08 -10.246397 0 Loop time of 5.6415 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2462335635 -10.2463973898 -10.2463973898 Force two-norm initial, final = 0.0527576 2.04375e-09 Force max component initial, final = 0.04898 8.49629e-10 Final line search alpha, max atom move = 0.5 4.24814e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5124 | 5.5124 | 5.5124 | 0.0 | 97.71 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.27 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 0.56 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Other | | 0.08206 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 1140463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140463 -10.243826 -10.243826 5.032464 -2.813719 3.5821569 14.328954 -10.243826 0 1140500 -10.243918 -10.243918 0.24731052 0.31474362 0.29699115 0.13019679 -10.243918 0 1140600 -10.243923 -10.243923 -0.12086379 -0.39019901 -0.0028177563 0.030425383 -10.243923 0 1140700 -10.243923 -10.243923 -0.08009722 -0.046488271 -0.12278986 -0.071013525 -10.243923 0 1140800 -10.243923 -10.243923 -0.016687019 -0.02747004 0.014694762 -0.037285779 -10.243923 0 1140900 -10.243923 -10.243923 -0.00036683511 -0.00060186167 -5.3561195e-05 -0.00044508247 -10.243923 0 1141000 -10.243923 -10.243923 -8.5207734e-05 -5.0339137e-05 -0.0001785814 -2.6702661e-05 -10.243923 0 1141030 -10.243923 -10.243923 -1.5412788e-05 1.3391185e-05 -8.9114463e-05 2.9484915e-05 -10.243923 0 Loop time of 8.88743 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2438256895 -10.2439226525 -10.2439226525 Force two-norm initial, final = 0.0401922 2.48976e-07 Force max component initial, final = 0.0374813 2.33141e-07 Final line search alpha, max atom move = 1 2.33141e-07 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6813 | 8.6813 | 8.6813 | 0.0 | 97.68 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 0.30 Comm | 0.049681 | 0.049681 | 0.049681 | 0.0 | 0.56 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.1292 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 1141030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141030 -10.242239 -10.242239 3.3150613 -1.8070381 2.3082507 9.4439714 -10.242239 0 1141100 -10.242282 -10.242282 -0.12650362 -0.13519679 -0.020023192 -0.22429089 -10.242282 0 1141200 -10.242282 -10.242282 0.031571152 0.0098155901 -0.088107542 0.17300541 -10.242282 0 1141300 -10.242283 -10.242283 -0.01243559 -0.02950513 0.0040468015 -0.011848441 -10.242283 0 1141400 -10.242283 -10.242283 -0.0016607457 0.0016393475 -0.0018550935 -0.0047664909 -10.242283 0 1141500 -10.242283 -10.242283 0.0069238373 -0.0064012163 0.0058331053 0.021339623 -10.242283 0 1141600 -10.242283 -10.242283 -3.8828697e-06 -3.1667675e-06 4.7711018e-06 -1.3252943e-05 -10.242283 0 1141700 -10.242283 -10.242283 2.235684e-05 2.363411e-05 -4.1199809e-05 8.4636219e-05 -10.242283 0 1141736 -10.242283 -10.242283 -6.8359966e-10 3.6034191e-08 -2.5735246e-08 -1.2349744e-08 -10.242283 0 Loop time of 11.0863 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2422394109 -10.2422825859 -10.2422825859 Force two-norm initial, final = 0.0264444 3.58196e-09 Force max component initial, final = 0.0247078 1.14506e-09 Final line search alpha, max atom move = 0.5 5.72529e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 97.77 Neigh | 0.022723 | 0.022723 | 0.022723 | 0.0 | 0.20 Comm | 0.061574 | 0.061574 | 0.061574 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1618 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139335 ave 139335 max 139335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139335 Ave neighs/atom = 1201.16 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 : 1141736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141736 -10.241502 -10.241502 1.5648402 -0.81480694 1.0801707 4.4291569 -10.241502 0 1141800 -10.241513 -10.241513 -0.054570391 -0.047173142 -0.0012183403 -0.11531969 -10.241513 0 1141900 -10.241513 -10.241513 0.025739112 0.028817268 0.0091713105 0.039228757 -10.241513 0 1142000 -10.241513 -10.241513 0.021394181 0.035586508 0.044537893 -0.015941858 -10.241513 0 1142100 -10.241513 -10.241513 0.014611047 0.0054963853 0.018487283 0.019849472 -10.241513 0 1142200 -10.241513 -10.241513 -0.0032842322 -0.002852043 -0.0044663074 -0.0025343462 -10.241513 0 1142300 -10.241513 -10.241513 0.0011171073 0.001892384 0.0012252538 0.00023368424 -10.241513 0 1142400 -10.241513 -10.241513 -0.00029728165 -0.0013522749 7.4310502e-05 0.00038611942 -10.241513 0 1142448 -10.241513 -10.241513 -6.1900344e-06 -7.8983946e-06 -6.641121e-06 -4.0305875e-06 -10.241513 0 Loop time of 11.1375 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2415024677 -10.2415127533 -10.2415127533 Force two-norm initial, final = 0.0124043 1.45512e-07 Force max component initial, final = 0.0115892 3.70709e-08 Final line search alpha, max atom move = 0.5 1.85355e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 97.92 Neigh | 0.0075309 | 0.0075309 | 0.0075309 | 0.0 | 0.07 Comm | 0.061068 | 0.061068 | 0.061068 | 0.0 | 0.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.1626 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142448 -10.241624 -10.241624 -0.19734647 0.13608596 -0.12425249 -0.60387289 -10.241624 0 1142500 -10.241625 -10.241625 -0.0027636533 0.036938717 -0.021249478 -0.0239802 -10.241625 0 1142600 -10.241625 -10.241625 -0.041274883 -0.037287348 -0.058274637 -0.028262664 -10.241625 0 1142700 -10.241625 -10.241625 0.013166531 0.016553896 0.014145106 0.0088005893 -10.241625 0 1142800 -10.241625 -10.241625 0.00049858856 -0.0018259058 0.006518069 -0.0031963976 -10.241625 0 1142900 -10.241625 -10.241625 0.021557512 0.010916339 0.023499972 0.030256225 -10.241625 0 1143000 -10.241625 -10.241625 -0.0032294584 -0.0044626121 -0.005605031 0.00037926808 -10.241625 0 1143100 -10.241625 -10.241625 0.00016486516 0.0011944657 -0.00052969467 -0.00017017559 -10.241625 0 1143200 -10.241625 -10.241625 1.5338668e-05 -0.00010623169 0.000324409 -0.0001721613 -10.241625 0 1143300 -10.241625 -10.241625 -9.5104553e-06 -2.1330946e-05 1.5038291e-05 -2.2238711e-05 -10.241625 0 1143400 -10.241625 -10.241625 -6.4071276e-07 -6.0886495e-06 1.1691493e-05 -7.524982e-06 -10.241625 0 1143488 -10.241625 -10.241625 -2.705828e-07 -3.2477827e-07 -6.6866107e-07 1.8169095e-07 -10.241625 0 Loop time of 16.2911 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2416242456 -10.2416253924 -10.2416253924 Force two-norm initial, final = 0.00186951 2.33605e-09 Force max component initial, final = 0.00158017 1.74969e-09 Final line search alpha, max atom move = 1 1.74969e-09 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.963 | 15.963 | 15.963 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088893 | 0.088893 | 0.088893 | 0.0 | 0.55 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.2381 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139360 ave 139360 max 139360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139360 Ave neighs/atom = 1201.38 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143488 -10.242603 -10.242603 -1.9177562 1.0565088 -1.3074879 -5.5022896 -10.242603 0 1143500 -10.242616 -10.242616 -0.30415547 0.30273993 -0.58013275 -0.63507361 -10.242616 0 1143600 -10.242618 -10.242618 -0.075412482 -0.10253172 -0.10586817 -0.017837558 -10.242618 0 1143700 -10.242618 -10.242618 -0.0067924984 0.052136143 -0.012033094 -0.060480544 -10.242618 0 1143800 -10.242619 -10.242619 0.047668924 0.015510497 0.061936558 0.065559715 -10.242619 0 1143900 -10.242619 -10.242619 -0.014975819 -0.019727414 -0.015200486 -0.0099995564 -10.242619 0 1144000 -10.242619 -10.242619 0.0021748291 0.00049069983 -0.0045527888 0.010586576 -10.242619 0 1144100 -10.242619 -10.242619 0.0029005359 0.0053667702 0.00099958971 0.0023352476 -10.242619 0 1144200 -10.242619 -10.242619 2.0820027e-05 0.0029758178 0.0015780705 -0.0044914282 -10.242619 0 1144300 -10.242619 -10.242619 2.2526936e-05 -6.9964545e-05 4.2191677e-05 9.5353677e-05 -10.242619 0 1144400 -10.242619 -10.242619 -2.2339079e-06 -2.7087115e-06 -7.1900317e-07 -3.2740089e-06 -10.242619 0 1144500 -10.242619 -10.242619 5.8393282e-09 2.8307366e-09 3.3442188e-09 1.1343029e-08 -10.242619 0 1144550 -10.242619 -10.242619 -6.4783324e-11 -6.0763711e-11 -1.584849e-11 -1.1773777e-10 -10.242619 0 Loop time of 16.6881 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2426026153 -10.2426186085 -10.2426186085 Force two-norm initial, final = 0.0153988 1.85278e-12 Force max component initial, final = 0.0143979 3.86106e-13 Final line search alpha, max atom move = 0.5 1.93053e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.343 | 16.343 | 16.343 | 0.0 | 97.93 Neigh | 0.0075288 | 0.0075288 | 0.0075288 | 0.0 | 0.05 Comm | 0.092211 | 0.092211 | 0.092211 | 0.0 | 0.55 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.01 Other | | 0.2441 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139372 ave 139372 max 139372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139372 Ave neighs/atom = 1201.48 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144550 -10.244423 -10.244423 -3.5170257 1.9908522 -2.4369067 -10.105023 -10.244423 0 1144600 -10.244474 -10.244474 0.08737634 0.059185747 -0.030975184 0.23391846 -10.244474 0 1144700 -10.244476 -10.244476 -0.007859921 -0.010326633 0.01861818 -0.03187131 -10.244476 0 1144800 -10.244476 -10.244476 -0.014736267 -0.031712023 -0.0054616423 -0.007035136 -10.244476 0 1144900 -10.244476 -10.244476 -0.0063061004 -0.0001920501 -0.013422587 -0.0053036643 -10.244476 0 1145000 -10.244476 -10.244476 0.0008473917 0.0014372999 0.00069703387 0.00040784132 -10.244476 0 1145071 -10.244476 -10.244476 -3.8448629e-05 -7.9420283e-05 3.8762588e-05 -7.4688191e-05 -10.244476 0 Loop time of 8.23398 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2444232164 -10.244476005 -10.244476005 Force two-norm initial, final = 0.0283018 3.24469e-07 Force max component initial, final = 0.02644 2.0777e-07 Final line search alpha, max atom move = 1 2.0777e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0521 | 8.0521 | 8.0521 | 0.0 | 97.79 Neigh | 0.015657 | 0.015657 | 0.015657 | 0.0 | 0.19 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 0.55 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.01 Other | | 0.1201 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139362 ave 139362 max 139362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139362 Ave neighs/atom = 1201.4 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 : 1145071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145071 -10.247047 -10.247047 -5.0382584 2.8406006 -3.585116 -14.37026 -10.247047 0 1145100 -10.247147 -10.247147 -0.20919646 2.0849667 -1.0438061 -1.66875 -10.247147 0 1145200 -10.247154 -10.247154 0.0096210715 0.017021103 0.002302264 0.0095398475 -10.247154 0 1145300 -10.247154 -10.247154 0.002924147 0.0021228336 0.0023000206 0.0043495869 -10.247154 0 1145400 -10.247154 -10.247154 0.00037063374 3.0662419e-05 0.00075483385 0.00032640494 -10.247154 0 1145500 -10.247154 -10.247154 -1.2172862e-05 -7.0035329e-05 1.0062879e-05 2.3453864e-05 -10.247154 0 1145600 -10.247154 -10.247154 5.2728361e-07 8.7585333e-07 3.4392259e-07 3.620749e-07 -10.247154 0 1145700 -10.247154 -10.247154 4.0730465e-09 6.4877411e-09 6.9988865e-08 -6.4257467e-08 -10.247154 0 1145783 -10.247154 -10.247154 5.0087595e-10 4.8818393e-10 3.4252177e-10 6.7192215e-10 -10.247154 0 Loop time of 11.2259 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2470466546 -10.2471537882 -10.2471537882 Force two-norm initial, final = 0.0403097 1.59464e-11 Force max component initial, final = 0.0375949 3.62516e-12 Final line search alpha, max atom move = 0.5 1.81258e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 97.74 Neigh | 0.026383 | 0.026383 | 0.026383 | 0.0 | 0.24 Comm | 0.062555 | 0.062555 | 0.062555 | 0.0 | 0.56 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.1638 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 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 : 1145783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145783 -10.250387 -10.250387 -6.3162827 3.7055216 -4.6999389 -17.954431 -10.250387 0 1145800 -10.250533 -10.250533 -0.29991584 -0.13664936 -0.35170014 -0.41139801 -10.250533 0 1145900 -10.250556 -10.250556 0.037332185 -0.01102159 0.14766124 -0.024643094 -10.250556 0 1146000 -10.250556 -10.250556 -0.013103168 0.025414387 0.014696289 -0.079420181 -10.250556 0 1146100 -10.250556 -10.250556 -0.00091119989 -0.00068085944 -0.00064434073 -0.0014083995 -10.250556 0 1146138 -10.250556 -10.250556 -2.3772319e-07 -4.417131e-05 4.3568796e-05 -1.1065526e-07 -10.250556 0 Loop time of 5.63131 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2503868724 -10.250556442 -10.250556442 Force two-norm initial, final = 0.0505719 6.19793e-07 Force max component initial, final = 0.0469624 1.15499e-07 Final line search alpha, max atom move = 0.5 5.77497e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4747 | 5.4747 | 5.4747 | 0.0 | 97.22 Neigh | 0.041386 | 0.041386 | 0.041386 | 0.0 | 0.73 Comm | 0.032996 | 0.032996 | 0.032996 | 0.0 | 0.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Other | | 0.08171 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139461 ave 139461 max 139461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139461 Ave neighs/atom = 1202.25 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 : 1146138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146138 -10.254272 -10.254272 -7.1771555 4.6234897 -5.7537176 -20.401239 -10.254272 0 1146200 -10.254486 -10.254486 0.53908655 0.071030446 0.77233954 0.77388965 -10.254486 0 1146300 -10.254492 -10.254492 -0.01918259 0.15499856 0.23240846 -0.44495479 -10.254492 0 1146400 -10.254494 -10.254494 -0.061723829 0.10015984 -0.28383634 -0.0014949912 -10.254494 0 1146500 -10.254496 -10.254496 -0.028679892 -0.18878605 0.079235378 0.023510993 -10.254496 0 1146600 -10.254496 -10.254496 -0.0048391662 -0.003416702 0.021107959 -0.032208756 -10.254496 0 1146700 -10.254496 -10.254496 -1.5790113e-05 -5.1915196e-05 -4.0832396e-05 4.5377252e-05 -10.254496 0 1146800 -10.254496 -10.254496 3.5170287e-06 1.8151601e-05 -6.3863809e-07 -6.9618768e-06 -10.254496 0 1146900 -10.254496 -10.254496 -2.4723928e-08 -5.499693e-08 -5.6483547e-08 3.7308693e-08 -10.254496 0 1146947 -10.254496 -10.254496 7.5938649e-08 4.7916159e-08 6.2437201e-08 1.1746259e-07 -10.254496 0 Loop time of 12.6934 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 = -10.2542724734 -10.2544959907 -10.2544959907 Force two-norm initial, final = 0.0579551 3.92537e-10 Force max component initial, final = 0.0533494 3.0718e-10 Final line search alpha, max atom move = 1 3.0718e-10 Iterations, force evaluations = 809 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.406 | 12.406 | 12.406 | 0.0 | 97.74 Neigh | 0.030178 | 0.030178 | 0.030178 | 0.0 | 0.24 Comm | 0.07067 | 0.07067 | 0.07067 | 0.0 | 0.56 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.01 Other | | 0.1852 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139465 ave 139465 max 139465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139465 Ave neighs/atom = 1202.28 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 : 1146947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146947 -10.258388 -10.258388 -7.4481394 5.5099658 -6.7094502 -21.144934 -10.258388 0 1147000 -10.258625 -10.258625 -2.0236709 -0.95339791 -1.4148759 -3.702739 -10.258625 0 1147100 -10.258633 -10.258633 0.0010118074 -0.078946488 0.047432713 0.034549197 -10.258633 0 1147200 -10.258633 -10.258633 0.010271035 0.021183441 0.017921251 -0.0082915861 -10.258633 0 1147300 -10.258633 -10.258633 0.00061606643 -0.015762929 0.004216587 0.013394541 -10.258633 0 1147400 -10.258633 -10.258633 -8.3939718e-05 -0.0014046104 -0.0012060592 0.0023588504 -10.258633 0 1147500 -10.258633 -10.258633 -0.00014688505 -2.7662147e-05 -0.000412001 -9.919858e-07 -10.258633 0 1147600 -10.258633 -10.258633 -1.7784245e-05 -3.3525433e-05 -7.3018927e-05 5.3191624e-05 -10.258633 0 1147663 -10.258633 -10.258633 1.0316071e-06 2.0592919e-06 -7.9719789e-08 1.1152494e-06 -10.258633 0 Loop time of 11.2818 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2583881537 -10.2586325726 -10.2586325726 Force two-norm initial, final = 0.061021 6.65849e-09 Force max component initial, final = 0.055279 5.38126e-09 Final line search alpha, max atom move = 0.5 2.69063e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 97.67 Neigh | 0.034361 | 0.034361 | 0.034361 | 0.0 | 0.30 Comm | 0.063307 | 0.063307 | 0.063307 | 0.0 | 0.56 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1646 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139462 ave 139462 max 139462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139462 Ave neighs/atom = 1202.26 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 : 1147663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147663 -10.262202 -10.262202 -6.7493105 6.3849957 -7.4276329 -19.205294 -10.262202 0 1147700 -10.262388 -10.262388 -0.20746776 -0.15503478 -0.84829121 0.38092272 -10.262388 0 1147800 -10.262408 -10.262408 0.092825667 0.069552619 0.14600857 0.062915818 -10.262408 0 1147900 -10.262408 -10.262408 -0.0028679098 0.0016724396 -0.0049561939 -0.005319975 -10.262408 0 1148000 -10.262408 -10.262408 -0.00072831272 -0.00061879565 -0.00063684997 -0.00092929255 -10.262408 0 1148028 -10.262408 -10.262408 -8.7332014e-07 -3.87342e-06 5.7197509e-07 6.814845e-07 -10.262408 0 Loop time of 5.72178 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2622022279 -10.2624078304 -10.2624078304 Force two-norm initial, final = 0.0574737 1.34571e-07 Force max component initial, final = 0.0501942 2.88274e-08 Final line search alpha, max atom move = 0.5 1.44137e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5788 | 5.5788 | 5.5788 | 0.0 | 97.50 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 0.46 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 0.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Other | | 0.08359 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139375 ave 139375 max 139375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139375 Ave neighs/atom = 1201.51 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 : 1148028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148028 -10.264925 -10.264925 -4.6770504 7.1929761 -7.7278324 -13.496295 -10.264925 0 1148100 -10.26503 -10.26503 -0.20012895 -0.019334723 -0.36403798 -0.21701415 -10.26503 0 1148200 -10.265031 -10.265031 -0.054708643 -0.018284693 -0.15045874 0.0046175052 -10.265031 0 1148300 -10.265031 -10.265031 0.019655228 -0.034713488 -0.076369356 0.17004853 -10.265031 0 1148400 -10.265031 -10.265031 -0.15552335 0.018376095 -0.20417346 -0.28077269 -10.265031 0 1148500 -10.265031 -10.265031 -0.0020395391 -0.0049370907 -0.0013363535 0.00015482683 -10.265031 0 1148600 -10.265031 -10.265031 2.403984e-06 2.3043411e-06 9.7411923e-06 -4.8335814e-06 -10.265031 0 1148700 -10.265031 -10.265031 3.6015932e-06 6.2437096e-06 -7.3406159e-06 1.1901686e-05 -10.265031 0 1148734 -10.265031 -10.265031 -5.1081911e-10 -2.0789169e-08 2.5813598e-08 -6.5568864e-09 -10.265031 0 Loop time of 11.0405 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2649249231 -10.2650313864 -10.2650313864 Force two-norm initial, final = 0.045504 5.50304e-10 Force max component initial, final = 0.0352647 9.72336e-11 Final line search alpha, max atom move = 0.5 4.86168e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 97.77 Neigh | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.20 Comm | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.56 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.01 Other | | 0.1607 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139293 ave 139293 max 139293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139293 Ave neighs/atom = 1200.8 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 : 1148734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148734 -10.26561 -10.26561 -0.98122686 7.7277632 -7.3857958 -3.285648 -10.26561 0 1148800 -10.265626 -10.265626 0.026595687 -0.030509014 -0.11027589 0.22057196 -10.265626 0 1148900 -10.265626 -10.265626 -0.0036232779 -0.0076570485 -0.059305527 0.056092742 -10.265626 0 1149000 -10.265627 -10.265627 0.024069994 0.011467097 0.023844092 0.036898792 -10.265627 0 1149100 -10.265627 -10.265627 0.0049429112 0.0079148794 0.011201394 -0.0042875398 -10.265627 0 1149200 -10.265627 -10.265627 4.0237001e-06 0.0014428277 0.00079226856 -0.0022230252 -10.265627 0 1149300 -10.265627 -10.265627 -0.00010015855 -0.00010199119 -6.2832982e-05 -0.00013565148 -10.265627 0 1149400 -10.265627 -10.265627 -1.1732419e-05 -3.8647744e-05 -2.3135156e-05 2.6585644e-05 -10.265627 0 1149487 -10.265627 -10.265627 -5.7809818e-10 1.122777e-09 -2.0249879e-09 -8.3208363e-10 -10.265627 0 Loop time of 11.803 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2656100955 -10.2656265332 -10.2656265332 Force two-norm initial, final = 0.0293579 8.56646e-11 Force max component initial, final = 0.0201887 1.59463e-11 Final line search alpha, max atom move = 0.5 7.97316e-12 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 97.92 Neigh | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 0.06 Comm | 0.064679 | 0.064679 | 0.064679 | 0.0 | 0.55 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.01 Other | | 0.172 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139341 ave 139341 max 139341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139341 Ave neighs/atom = 1201.22 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149487 -10.263522 -10.263522 4.00781 7.6213582 -6.3364042 10.738476 -10.263522 0 1149500 -10.263578 -10.263578 -0.28615242 -0.34639621 -0.11508907 -0.39697197 -10.263578 0 1149600 -10.263591 -10.263591 -0.054070633 -0.28451125 0.17766314 -0.05536378 -10.263591 0 1149700 -10.263592 -10.263592 -0.02311569 -0.00059910248 -0.026705084 -0.042042885 -10.263592 0 1149800 -10.263592 -10.263592 -0.037433508 -0.026080602 -0.0063596952 -0.079860228 -10.263592 0 1149900 -10.263592 -10.263592 0.0044418228 0.02068495 -0.0097632822 0.0024038006 -10.263592 0 1150000 -10.263592 -10.263592 0.000840384 -0.00073015191 0.0057461197 -0.0024948158 -10.263592 0 1150100 -10.263592 -10.263592 -0.0020273906 -0.0023008018 -0.0042900325 0.00050866237 -10.263592 0 1150200 -10.263592 -10.263592 0.0042402726 0.0027740032 0.0061527437 0.0037940709 -10.263592 0 1150218 -10.263592 -10.263592 -7.5901937e-05 -0.00029892756 -9.9639099e-05 0.00017086084 -10.263592 0 Loop time of 11.4474 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2635215302 -10.2635917574 -10.2635917574 Force two-norm initial, final = 0.0388043 1.17487e-06 Force max component initial, final = 0.0280532 7.80918e-07 Final line search alpha, max atom move = 0.5 3.90459e-07 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 97.85 Neigh | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.13 Comm | 0.063031 | 0.063031 | 0.063031 | 0.0 | 0.55 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.1676 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139429 ave 139429 max 139429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139429 Ave neighs/atom = 1201.97 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 : 1150218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150218 -10.258633 -10.258633 9.3514059 6.743726 -4.7559772 26.066469 -10.258633 0 1150300 -10.258964 -10.258964 -0.12763897 -0.25374483 0.012916145 -0.14208824 -10.258964 0 1150400 -10.258965 -10.258965 -0.063628554 -0.081988803 -0.10935771 0.00046085353 -10.258965 0 1150500 -10.258965 -10.258965 -0.17361495 -0.0095227172 -0.19477695 -0.31654517 -10.258965 0 1150600 -10.258966 -10.258966 -0.30413265 -0.45551605 -0.04834506 -0.40853684 -10.258966 0 1150700 -10.258966 -10.258966 -0.0055746838 -0.0062527284 -0.012455931 0.0019846079 -10.258966 0 1150800 -10.258966 -10.258966 0.0016636758 0.0013947841 -0.0064080159 0.010004259 -10.258966 0 1150900 -10.258966 -10.258966 0.00021144852 0.00011921381 0.00011890925 0.0003962225 -10.258966 0 1150933 -10.258966 -10.258966 -3.866696e-07 2.4006846e-05 -6.238898e-06 -1.8927956e-05 -10.258966 0 Loop time of 11.2098 on 1 procs for 715 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2586333318 -10.2589663074 -10.2589663074 Force two-norm initial, final = 0.0731444 1.48057e-07 Force max component initial, final = 0.0681049 6.27408e-08 Final line search alpha, max atom move = 0.5 3.13704e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 97.70 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 0.27 Comm | 0.062679 | 0.062679 | 0.062679 | 0.0 | 0.56 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.01 Other | | 0.1633 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139302 ave 139302 max 139302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139302 Ave neighs/atom = 1200.88 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 : 1150933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150933 -10.251744 -10.251744 13.614787 5.0898151 -3.0369374 38.791483 -10.251744 0 1151000 -10.252403 -10.252403 1.4970865 -0.5054509 1.2484035 3.7483069 -10.252403 0 1151100 -10.252424 -10.252424 0.076465783 0.22398548 -0.040294383 0.045706251 -10.252424 0 1151200 -10.252425 -10.252425 0.13818109 0.40035441 0.20994434 -0.19575547 -10.252425 0 1151300 -10.252428 -10.252428 0.34392337 0.44739568 0.45968681 0.12468762 -10.252428 0 1151400 -10.252429 -10.252429 0.00023959107 -0.0011668214 -0.0075609612 0.0094465558 -10.252429 0 1151500 -10.252429 -10.252429 -0.00094746328 -0.0038573986 0.0059743578 -0.004959349 -10.252429 0 1151600 -10.252429 -10.252429 0.0062885843 0.00049687947 0.0084898039 0.0098790694 -10.252429 0 1151700 -10.252429 -10.252429 -4.2698318e-05 0.0015498421 -0.00034576279 -0.0013321743 -10.252429 0 1151800 -10.252429 -10.252429 -0.0020541895 -0.00036627621 -0.0033074222 -0.0024888701 -10.252429 0 1151900 -10.252429 -10.252429 -0.00013411161 -9.7527091e-05 -0.00015632339 -0.00014848434 -10.252429 0 1151990 -10.252429 -10.252429 -2.3627883e-07 1.2110722e-05 -1.1452943e-05 -1.3666157e-06 -10.252429 0 Loop time of 16.3449 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2517444546 -10.252428647 -10.252428647 Force two-norm initial, final = 0.105102 1.41322e-07 Force max component initial, final = 0.101383 3.16677e-08 Final line search alpha, max atom move = 0.5 1.58338e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.953 | 15.953 | 15.953 | 0.0 | 97.60 Neigh | 0.060055 | 0.060055 | 0.060055 | 0.0 | 0.37 Comm | 0.093118 | 0.093118 | 0.093118 | 0.0 | 0.57 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.01 Other | | 0.2373 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139245 ave 139245 max 139245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139245 Ave neighs/atom = 1200.39 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 : 1151990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151990 -10.243974 -10.243974 16.02976 3.0555947 -1.6275237 46.661208 -10.243974 0 1152000 -10.244723 -10.244723 -12.696781 -20.012813 -3.2186031 -14.858927 -10.244723 0 1152100 -10.244912 -10.244912 0.10133031 0.10712808 0.16514336 0.031719499 -10.244912 0 1152200 -10.244913 -10.244913 -0.15740106 -0.086465066 -0.11127357 -0.27446454 -10.244913 0 1152300 -10.244914 -10.244914 -0.014519793 -0.03340455 -0.036457878 0.02630305 -10.244914 0 1152400 -10.244914 -10.244914 0.025116287 0.039573297 0.023128021 0.012647543 -10.244914 0 1152500 -10.244914 -10.244914 -0.0011745432 0.023160937 0.017019618 -0.043704184 -10.244914 0 1152600 -10.244914 -10.244914 -0.009094735 -0.011926321 -0.0070219384 -0.0083359459 -10.244914 0 1152699 -10.244914 -10.244914 2.3083836e-06 3.0540555e-05 4.3428025e-05 -6.704343e-05 -10.244914 0 Loop time of 10.9497 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2439736725 -10.2449137033 -10.2449137033 Force two-norm initial, final = 0.125328 9.11209e-07 Force max component initial, final = 0.122004 2.04014e-07 Final line search alpha, max atom move = 0.5 1.02007e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 97.55 Neigh | 0.045319 | 0.045319 | 0.045319 | 0.0 | 0.41 Comm | 0.062787 | 0.062787 | 0.062787 | 0.0 | 0.57 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.01 Other | | 0.1592 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 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 : 1152699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152699 -10.236216 -10.236216 16.666147 1.1719704 -0.61456367 49.441033 -10.236216 0 1152700 -10.236268 -10.236268 -9.7064212 -11.860963 -11.889832 -5.3684683 -10.236268 0 1152800 -10.237223 -10.237223 -0.35702746 -0.91684628 0.37757715 -0.53181324 -10.237223 0 1152900 -10.237233 -10.237233 0.29332662 0.17398792 0.6008715 0.10512045 -10.237233 0 1153000 -10.237235 -10.237235 0.071527636 0.16061059 -0.23291335 0.28688566 -10.237235 0 1153100 -10.237236 -10.237236 -0.00056690238 0.0056677571 -0.0096701387 0.0023016745 -10.237236 0 1153200 -10.237236 -10.237236 -0.003752786 -0.0088392815 -0.0042724413 0.0018533648 -10.237236 0 1153300 -10.237236 -10.237236 -0.00024446709 -0.00050751252 -0.00034941177 0.00012352302 -10.237236 0 1153320 -10.237236 -10.237236 -0.0010506443 -0.0018293941 -0.00084905974 -0.00047347906 -10.237236 0 Loop time of 9.60041 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 = -10.2362155912 -10.2372358719 -10.2372358719 Force two-norm initial, final = 0.132463 5.43182e-06 Force max component initial, final = 0.129342 4.78917e-06 Final line search alpha, max atom move = 1 4.78917e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3597 | 9.3597 | 9.3597 | 0.0 | 97.49 Neigh | 0.045053 | 0.045053 | 0.045053 | 0.0 | 0.47 Comm | 0.055168 | 0.055168 | 0.055168 | 0.0 | 0.57 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.01 Other | | 0.1396 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139029 ave 139029 max 139029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139029 Ave neighs/atom = 1198.53 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 : 1153320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153320 -10.228983 -10.228983 16.020286 -0.29926779 -0.010629812 48.370755 -10.228983 0 1153400 -10.229932 -10.229932 0.31823246 -0.31656154 3.1644027 -1.8931438 -10.229932 0 1153500 -10.229939 -10.229939 -0.1332672 0.0297649 -0.32242858 -0.10713791 -10.229939 0 1153600 -10.22994 -10.22994 -0.058509257 -0.20266488 0.28295112 -0.255814 -10.22994 0 1153700 -10.22994 -10.22994 -0.023375596 -0.016079246 -0.00045430529 -0.053593237 -10.22994 0 1153800 -10.22994 -10.22994 0.0055461669 0.031645088 0.0056009404 -0.020607528 -10.22994 0 1153900 -10.22994 -10.22994 0.010542194 0.013608432 0.0074735783 0.01054457 -10.22994 0 1154000 -10.22994 -10.22994 0.0020327617 0.0026284339 0.0017725607 0.0016972904 -10.22994 0 1154100 -10.22994 -10.22994 0.00044384263 0.00035888835 0.00035437577 0.00061826375 -10.22994 0 1154200 -10.22994 -10.22994 2.426002e-05 -0.00017285868 -0.0001986314 0.00044427014 -10.22994 0 1154300 -10.22994 -10.22994 3.4300333e-05 7.7921415e-05 6.115892e-05 -3.6179335e-05 -10.22994 0 1154397 -10.22994 -10.22994 1.0032011e-08 -8.6515355e-08 5.4319627e-07 -4.2658488e-07 -10.22994 0 Loop time of 16.6012 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2289829842 -10.2299402447 -10.2299402447 Force two-norm initial, final = 0.129529 4.30806e-09 Force max component initial, final = 0.126615 1.42259e-09 Final line search alpha, max atom move = 0.5 7.11296e-10 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.22 | 16.22 | 16.22 | 0.0 | 97.70 Neigh | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.27 Comm | 0.093694 | 0.093694 | 0.093694 | 0.0 | 0.56 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.01 Other | | 0.2414 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138937 ave 138937 max 138937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138937 Ave neighs/atom = 1197.73 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 : 1154397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154397 -10.222515 -10.222515 14.596775 -1.2983003 0.30836154 44.780265 -10.222515 0 1154400 -10.222583 -10.222583 11.092065 6.2656066 4.5459206 22.464667 -10.222583 0 1154500 -10.223328 -10.223328 -0.83799025 -0.76173707 0.18206539 -1.9342991 -10.223328 0 1154600 -10.223329 -10.223329 0.047446087 0.061254882 0.06211972 0.018963659 -10.223329 0 1154700 -10.223329 -10.223329 -0.0051373177 -0.011993645 -0.0094622634 0.0060439553 -10.223329 0 1154800 -10.223329 -10.223329 0.00022075993 0.00075892679 -0.0010964401 0.00099979315 -10.223329 0 1154900 -10.223329 -10.223329 -5.1462063e-06 -2.5168568e-05 -1.6308518e-06 1.1360801e-05 -10.223329 0 1155000 -10.223329 -10.223329 -8.5343179e-07 -8.116516e-07 -1.7023658e-06 -4.6277929e-08 -10.223329 0 1155100 -10.223329 -10.223329 7.3735243e-09 2.4404096e-08 1.8980751e-09 -4.181598e-09 -10.223329 0 1155116 -10.223329 -10.223329 -1.1345399e-10 8.8191125e-10 -1.4241595e-09 2.0188625e-10 -10.223329 0 Loop time of 11.1211 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2225147234 -10.2233294888 -10.2233294888 Force two-norm initial, final = 0.119953 1.40041e-11 Force max component initial, final = 0.117283 3.7318e-12 Final line search alpha, max atom move = 0.5 1.8659e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 97.42 Neigh | 0.05997 | 0.05997 | 0.05997 | 0.0 | 0.54 Comm | 0.064339 | 0.064339 | 0.064339 | 0.0 | 0.58 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.1614 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 1197.32 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 : 1155116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155116 -10.224843 -10.224843 -3.0263894 -0.69618722 0.9583308 -9.3413118 -10.224843 0 1155200 -10.224884 -10.224884 -0.032602158 0.040347537 0.12153079 -0.2596848 -10.224884 0 1155300 -10.224884 -10.224884 -0.00048173469 0.10880369 0.0057087755 -0.11595767 -10.224884 0 1155400 -10.224884 -10.224884 0.027433656 0.028475508 0.047948453 0.0058770061 -10.224884 0 1155500 -10.224884 -10.224884 0.0073848531 0.010811284 0.0052090231 0.0061342521 -10.224884 0 1155600 -10.224884 -10.224884 0.000945209 0.00055574736 0.0020129507 0.00026692893 -10.224884 0 1155700 -10.224884 -10.224884 0.00039968165 0.00066270873 0.0003821166 0.00015421963 -10.224884 0 1155721 -10.224884 -10.224884 0.00022854491 0.00022839054 0.00011983899 0.00033740519 -10.224884 0 Loop time of 9.32462 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 = -10.2248425594 -10.2248844446 -10.2248844446 Force two-norm initial, final = 0.0252023 1.13528e-06 Force max component initial, final = 0.024479 8.84181e-07 Final line search alpha, max atom move = 1 8.84181e-07 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1205 | 9.1205 | 9.1205 | 0.0 | 97.81 Neigh | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.16 Comm | 0.05199 | 0.05199 | 0.05199 | 0.0 | 0.56 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.1363 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 1155721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155721 -10.218459 -10.218459 12.746737 -1.9918091 0.69142422 39.540595 -10.218459 0 1155800 -10.219085 -10.219085 -1.9361834 -1.7246679 -0.83185746 -3.2520247 -10.219085 0 1155900 -10.219096 -10.219096 0.073655606 0.057906887 0.033133711 0.12992622 -10.219096 0 1156000 -10.219097 -10.219097 0.073728197 0.089492016 0.074058313 0.057634261 -10.219097 0 1156100 -10.219098 -10.219098 -0.0054640805 -0.35590532 0.30392869 0.035584393 -10.219098 0 1156200 -10.219098 -10.219098 0.00088156911 -0.0021269747 0.0046991452 7.2536827e-05 -10.219098 0 1156300 -10.219098 -10.219098 0.00024589177 0.0039692607 -0.004801066 0.0015694805 -10.219098 0 1156400 -10.219098 -10.219098 -0.001800732 -0.0044076078 0.0010985544 -0.0020931425 -10.219098 0 1156500 -10.219098 -10.219098 0.0013489693 0.00088954649 0.0014014388 0.0017559227 -10.219098 0 1156600 -10.219098 -10.219098 -0.00057270997 -0.0011395453 -0.00046046242 -0.00011812213 -10.219098 0 1156700 -10.219098 -10.219098 4.8758926e-06 1.2427318e-05 3.1718785e-05 -2.9518425e-05 -10.219098 0 1156778 -10.219098 -10.219098 -5.3457076e-09 -1.2099146e-07 2.5264585e-07 -1.4769152e-07 -10.219098 0 Loop time of 16.2916 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2184594502 -10.2190982313 -10.2190982313 Force two-norm initial, final = 0.106014 2.79403e-08 Force max component initial, final = 0.103603 5.72847e-09 Final line search alpha, max atom move = 0.5 2.86423e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 97.68 Neigh | 0.045607 | 0.045607 | 0.045607 | 0.0 | 0.28 Comm | 0.093407 | 0.093407 | 0.093407 | 0.0 | 0.57 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.01 Other | | 0.2379 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138841 ave 138841 max 138841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138841 Ave neighs/atom = 1196.91 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 : 1156778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156778 -10.213673 -10.213673 10.903666 -2.1770027 0.68270304 34.205297 -10.213673 0 1156800 -10.214094 -10.214094 -1.1799465 -2.4114299 -1.4460179 0.31760838 -10.214094 0 1156900 -10.214147 -10.214147 -0.30184011 -0.31624376 -0.48350122 -0.10577535 -10.214147 0 1157000 -10.214153 -10.214153 0.12676267 0.21545886 0.043841521 0.12098763 -10.214153 0 1157100 -10.214153 -10.214153 -0.013190912 -0.021460842 -0.0076733437 -0.010438551 -10.214153 0 1157200 -10.214153 -10.214153 -0.0039174972 -0.00023557985 0.0004247128 -0.011941624 -10.214153 0 1157282 -10.214153 -10.214153 -0.00045680594 -0.00024387748 -0.00029823651 -0.00082830383 -10.214153 0 Loop time of 7.78661 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2136728004 -10.2141532792 -10.2141532792 Force two-norm initial, final = 0.0917783 3.12455e-06 Force max component initial, final = 0.089668 2.17135e-06 Final line search alpha, max atom move = 1 2.17135e-06 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5935 | 7.5935 | 7.5935 | 0.0 | 97.52 Neigh | 0.034362 | 0.034362 | 0.034362 | 0.0 | 0.44 Comm | 0.044621 | 0.044621 | 0.044621 | 0.0 | 0.57 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Other | | 0.1135 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 1198.49 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 : 1157282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157282 -10.209716 -10.209716 9.038294 -2.1201029 0.61693545 28.618049 -10.209716 0 1157300 -10.210003 -10.210003 0.060464845 0.72703232 0.14595774 -0.69159552 -10.210003 0 1157400 -10.210051 -10.210051 0.29427619 0.50380785 0.38601485 -0.0069941445 -10.210051 0 1157500 -10.210052 -10.210052 -0.30517405 -0.52900165 -0.18587522 -0.20064528 -10.210052 0 1157600 -10.210053 -10.210053 0.11890426 0.15989078 0.169012 0.027810007 -10.210053 0 1157700 -10.210054 -10.210054 0.06689875 0.045207931 0.037554712 0.11793361 -10.210054 0 1157800 -10.210054 -10.210054 0.0040598217 0.0078966904 -0.0046439609 0.0089267355 -10.210054 0 1157900 -10.210054 -10.210054 1.8422974e-05 -0.00077322998 0.0001235217 0.00070497719 -10.210054 0 1157988 -10.210054 -10.210054 -3.1108714e-09 1.4463368e-08 -3.2363788e-08 8.5678054e-09 -10.210054 0 Loop time of 10.8979 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2097155332 -10.2100544606 -10.2100544606 Force two-norm initial, final = 0.0768395 1.16009e-08 Force max component initial, final = 0.0750541 2.1083e-09 Final line search alpha, max atom move = 0.5 1.05415e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.69 Neigh | 0.030054 | 0.030054 | 0.030054 | 0.0 | 0.28 Comm | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.57 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.1593 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138947 ave 138947 max 138947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138947 Ave neighs/atom = 1197.82 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 : 1157988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157988 -10.206557 -10.206557 7.1940722 -1.8923074 0.51582713 22.958697 -10.206557 0 1158000 -10.206734 -10.206734 0.28039763 0.1523726 0.41483944 0.27398085 -10.206734 0 1158100 -10.206778 -10.206778 -0.30994399 -0.43647733 -0.24317633 -0.25017831 -10.206778 0 1158200 -10.206778 -10.206778 -0.12812383 -0.17694549 0.031155559 -0.23858155 -10.206778 0 1158300 -10.206778 -10.206778 -0.0062490614 0.078923138 0.050464206 -0.14813453 -10.206778 0 1158400 -10.206778 -10.206778 0.020056884 0.0049436697 0.049996726 0.0052302548 -10.206778 0 1158500 -10.206778 -10.206778 -0.0067322747 -0.022325304 -0.019145544 0.021274023 -10.206778 0 1158600 -10.206778 -10.206778 -0.0030037057 0.029807618 -0.019922796 -0.018895939 -10.206778 0 1158700 -10.206778 -10.206778 0.0012135721 0.002894083 -0.0010711541 0.0018177873 -10.206778 0 1158800 -10.206778 -10.206778 0.00045415055 0.00029541949 0.00060263455 0.00046439761 -10.206778 0 1158900 -10.206778 -10.206778 0.00085803812 0.00096652093 0.0011144016 0.0004931918 -10.206778 0 1159000 -10.206778 -10.206778 0.00023204176 0.00039039046 0.00054897723 -0.00024324242 -10.206778 0 1159045 -10.206778 -10.206778 -4.4367598e-07 -4.0432695e-07 -4.9053927e-07 -4.3616172e-07 -10.206778 0 Loop time of 16.2811 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2065573489 -10.2067784771 -10.2067784771 Force two-norm initial, final = 0.0616875 4.0832e-08 Force max component initial, final = 0.0602344 8.22303e-09 Final line search alpha, max atom move = 0.5 4.11152e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 97.81 Neigh | 0.026099 | 0.026099 | 0.026099 | 0.0 | 0.16 Comm | 0.091379 | 0.091379 | 0.091379 | 0.0 | 0.56 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.2377 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 1197.11 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 : 1159045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159045 -10.204164 -10.204164 5.4328021 -1.54622 0.39557611 17.44905 -10.204164 0 1159100 -10.204292 -10.204292 0.006819686 0.01311428 -0.028543938 0.035888716 -10.204292 0 1159200 -10.204293 -10.204293 0.088550032 0.069395645 0.080188498 0.11606595 -10.204293 0 1159300 -10.204294 -10.204294 -0.083395322 -0.075604821 -0.076000799 -0.098580347 -10.204294 0 1159400 -10.204294 -10.204294 0.022390164 0.025791884 0.022983899 0.018394708 -10.204294 0 1159500 -10.204294 -10.204294 0.0033773111 0.0044174987 0.002900288 0.0028141466 -10.204294 0 1159600 -10.204294 -10.204294 0.0036298786 0.0049962198 0.0041444082 0.0017490078 -10.204294 0 1159700 -10.204294 -10.204294 0.00039067473 0.0001881378 0.00074051295 0.00024337345 -10.204294 0 1159749 -10.204294 -10.204294 1.6197356e-05 5.0416944e-05 -1.3415142e-05 1.1590265e-05 -10.204294 0 Loop time of 10.8425 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2041640011 -10.2042935853 -10.2042935853 Force two-norm initial, final = 0.0469087 2.0441e-07 Force max component initial, final = 0.0457933 1.32349e-07 Final line search alpha, max atom move = 0.5 6.61743e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 97.76 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 0.21 Comm | 0.061101 | 0.061101 | 0.061101 | 0.0 | 0.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1579 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 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 : 1159749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159749 -10.202506 -10.202506 3.7352417 -1.1174095 0.27073492 12.0524 -10.202506 0 1159800 -10.202567 -10.202567 -0.45985793 0.010529357 -0.50833585 -0.88176731 -10.202567 0 1159900 -10.202569 -10.202569 0.12998483 0.099862938 0.039045968 0.25104559 -10.202569 0 1160000 -10.202569 -10.202569 -0.025611597 -0.045856806 0.029133451 -0.060111436 -10.202569 0 1160100 -10.202569 -10.202569 0.0064531167 0.0012272733 0.00829852 0.0098335568 -10.202569 0 1160200 -10.202569 -10.202569 -0.0016988034 -0.0040183436 0.00061112771 -0.0016891942 -10.202569 0 1160300 -10.202569 -10.202569 -0.0013582114 -0.00029970572 -0.0033538005 -0.00042112804 -10.202569 0 1160400 -10.202569 -10.202569 -3.035608e-05 -2.8837635e-05 -1.1348246e-05 -5.0882359e-05 -10.202569 0 1160455 -10.202569 -10.202569 -4.190578e-09 -3.5278232e-06 3.4026228e-06 1.1262871e-07 -10.202569 0 Loop time of 10.8903 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2025055979 -10.2025689558 -10.2025689558 Force two-norm initial, final = 0.0324194 1.83913e-08 Force max component initial, final = 0.0316379 9.26231e-09 Final line search alpha, max atom move = 0.5 4.63116e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 97.84 Neigh | 0.015132 | 0.015132 | 0.015132 | 0.0 | 0.14 Comm | 0.060821 | 0.060821 | 0.060821 | 0.0 | 0.56 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1586 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160455 -10.201559 -10.201559 2.1125303 -0.65144962 0.14215364 6.8468869 -10.201559 0 1160500 -10.20158 -10.20158 0.033249574 -0.025293278 0.13465021 -0.0096082088 -10.20158 0 1160600 -10.201581 -10.201581 -0.00046356834 0.016236406 -0.023343299 0.0057161877 -10.201581 0 1160700 -10.201581 -10.201581 0.0082975354 0.005553181 0.007208392 0.012131033 -10.201581 0 1160800 -10.201581 -10.201581 -0.001631389 -0.0039430425 0.00068297928 -0.0016341038 -10.201581 0 1160900 -10.201581 -10.201581 0.0027646647 0.0032604885 0.0024845417 0.0025489639 -10.201581 0 1161000 -10.201581 -10.201581 -0.00038380071 -0.00035891962 -0.00074542315 -4.705935e-05 -10.201581 0 1161100 -10.201581 -10.201581 -3.7162497e-05 0.00011648847 -7.8277456e-05 -0.00014969851 -10.201581 0 1161161 -10.201581 -10.201581 -5.9840431e-08 4.0078531e-08 -1.0774533e-07 -1.1185449e-07 -10.201581 0 Loop time of 10.8679 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2015593643 -10.2015807879 -10.2015807879 Force two-norm initial, final = 0.0184324 4.44549e-08 Force max component initial, final = 0.0179763 1.20908e-08 Final line search alpha, max atom move = 0.5 6.04538e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 97.87 Neigh | 0.01128 | 0.01128 | 0.01128 | 0.0 | 0.10 Comm | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.56 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.1589 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 1197.23 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 : 1161161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161161 -10.201312 -10.201312 0.56014188 -0.16603265 0.019963363 1.8264949 -10.201312 0 1161200 -10.201315 -10.201315 0.070981264 -0.12951344 0.21824063 0.12421659 -10.201315 0 1161300 -10.201315 -10.201315 0.015488645 0.0086589417 0.031610579 0.0061964133 -10.201315 0 1161400 -10.201315 -10.201315 0.011457765 0.048147852 -0.0075364316 -0.0062381248 -10.201315 0 1161500 -10.201315 -10.201315 0.00041374447 -0.0033830892 0.0095339718 -0.0049096492 -10.201315 0 1161600 -10.201315 -10.201315 8.9558984e-05 -9.2481713e-07 3.8132965e-05 0.0002314688 -10.201315 0 1161635 -10.201315 -10.201315 -0.00083222713 -0.0006550364 -0.00088221173 -0.00095943328 -10.201315 0 Loop time of 7.29672 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2013124584 -10.2013148096 -10.2013148096 Force two-norm initial, final = 0.00496505 3.83471e-06 Force max component initial, final = 0.00479587 2.51921e-06 Final line search alpha, max atom move = 1 2.51921e-06 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1488 | 7.1488 | 7.1488 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 0.55 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.01 Other | | 0.1071 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138794 ave 138794 max 138794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138794 Ave neighs/atom = 1196.5 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 : 1161635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161635 -10.201761 -10.201761 -0.93174503 0.31461304 -0.073956556 -3.0358916 -10.201761 0 1161700 -10.201766 -10.201766 0.042609179 -0.0065317321 0.069401248 0.06495802 -10.201766 0 1161800 -10.201766 -10.201766 0.014427663 0.033444493 0.0050504718 0.0047880248 -10.201766 0 1161900 -10.201766 -10.201766 0.023576877 0.021384062 0.031296703 0.018049867 -10.201766 0 1162000 -10.201766 -10.201766 0.011342172 0.0075929582 0.025480926 0.00095263115 -10.201766 0 1162100 -10.201766 -10.201766 -0.00011375108 0.0011905763 0.00048506027 -0.0020168898 -10.201766 0 1162200 -10.201766 -10.201766 -0.00029209212 0.0023254552 -0.0035820928 0.00038036132 -10.201766 0 1162300 -10.201766 -10.201766 5.559634e-05 3.5242662e-05 2.8285508e-05 0.00010326085 -10.201766 0 1162341 -10.201766 -10.201766 -1.2816372e-07 7.2251345e-08 -4.857162e-07 2.8973684e-08 -10.201766 0 Loop time of 10.8678 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2017614248 -10.2017664901 -10.2017664901 Force two-norm initial, final = 0.00820508 7.9165e-08 Force max component initial, final = 0.00797162 2.53197e-08 Final line search alpha, max atom move = 0.5 1.26598e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.95 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.03 Comm | 0.060054 | 0.060054 | 0.060054 | 0.0 | 0.55 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.01 Other | | 0.1583 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138769 ave 138769 max 138769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138769 Ave neighs/atom = 1196.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162341 -10.202914 -10.202914 -2.4242125 0.75077624 -0.20292419 -7.8204895 -10.202914 0 1162400 -10.202941 -10.202941 0.20849374 0.92004371 0.33156326 -0.62612576 -10.202941 0 1162500 -10.202943 -10.202943 -0.013264042 0.079567681 -0.040415081 -0.078944725 -10.202943 0 1162600 -10.202943 -10.202943 0.003222409 -0.0093644722 -0.020045056 0.039076755 -10.202943 0 1162700 -10.202943 -10.202943 0.035118416 0.027660447 0.014596849 0.063097951 -10.202943 0 1162800 -10.202943 -10.202943 0.0086506387 0.005845096 0.013486865 0.006619955 -10.202943 0 1162900 -10.202943 -10.202943 7.7417698e-05 0.00049114536 0.0014864097 -0.001745302 -10.202943 0 1163000 -10.202943 -10.202943 -0.0012039339 0.000418248 -0.0016730257 -0.002357024 -10.202943 0 1163100 -10.202943 -10.202943 -6.3528653e-05 -0.00016005387 2.1542812e-05 -5.2074898e-05 -10.202943 0 1163200 -10.202943 -10.202943 1.5799051e-06 8.7645852e-07 1.4229176e-06 2.4403391e-06 -10.202943 0 1163300 -10.202943 -10.202943 -6.195404e-09 -9.1013894e-09 -7.8894668e-09 -1.5953558e-09 -10.202943 0 1163400 -10.202943 -10.202943 -4.746451e-11 1.5644155e-11 -4.1220916e-11 -1.1681677e-10 -10.202943 0 1163404 -10.202943 -10.202943 2.9681195e-10 2.4762931e-10 3.1029491e-10 3.3251161e-10 -10.202943 0 Loop time of 16.3568 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2029138301 -10.2029429008 -10.2029429008 Force two-norm initial, final = 0.0210495 1.51619e-12 Force max component initial, final = 0.0205341 8.73065e-13 Final line search alpha, max atom move = 1 8.73065e-13 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.015 | 16.015 | 16.015 | 0.0 | 97.91 Neigh | 0.011325 | 0.011325 | 0.011325 | 0.0 | 0.07 Comm | 0.090853 | 0.090853 | 0.090853 | 0.0 | 0.56 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.01 Other | | 0.2385 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 1196.39 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163404 -10.204786 -10.204786 -3.8859889 1.1438221 -0.30103754 -12.500751 -10.204786 0 1163500 -10.204859 -10.204859 -0.16013703 -0.10864303 -0.09817254 -0.27359553 -10.204859 0 1163600 -10.20486 -10.20486 0.018388489 0.044263811 0.092811175 -0.08190952 -10.20486 0 1163700 -10.20486 -10.20486 -0.11881845 -0.18212081 -0.22282967 0.048495142 -10.20486 0 1163800 -10.204861 -10.204861 0.0045488964 0.0021513823 -0.072757512 0.084252819 -10.204861 0 1163900 -10.204861 -10.204861 -0.0019495639 -0.0022959259 -0.0010587496 -0.0024940162 -10.204861 0 1164000 -10.204861 -10.204861 1.8175659e-05 2.2383468e-05 2.3326902e-05 8.816608e-06 -10.204861 0 1164100 -10.204861 -10.204861 -6.7540135e-07 -3.8741886e-07 -4.3757625e-06 2.7369773e-06 -10.204861 0 1164110 -10.204861 -10.204861 1.0502383e-08 2.028998e-08 -4.8654244e-09 1.6082592e-08 -10.204861 0 Loop time of 10.9162 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2047863509 -10.2048606528 -10.2048606528 Force two-norm initial, final = 0.0336189 2.83465e-09 Force max component initial, final = 0.0328191 7.19714e-10 Final line search alpha, max atom move = 0.5 3.59857e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.76 Neigh | 0.023162 | 0.023162 | 0.023162 | 0.0 | 0.21 Comm | 0.061583 | 0.061583 | 0.061583 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Other | | 0.1593 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 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 : 1164110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164110 -10.207405 -10.207405 -5.3247341 1.5015119 -0.39519073 -17.080523 -10.207405 0 1164200 -10.207546 -10.207546 -0.18768115 -0.52743696 0.12245048 -0.15805697 -10.207546 0 1164300 -10.207546 -10.207546 0.043469881 0.029270647 0.088534223 0.012604772 -10.207546 0 1164400 -10.207546 -10.207546 0.00062047739 0.00043232663 0.0010038403 0.00042526523 -10.207546 0 1164500 -10.207546 -10.207546 -0.00019919593 -0.00033193782 -0.00013589814 -0.00012975183 -10.207546 0 1164571 -10.207546 -10.207546 -0.00087694213 -0.0009080175 -0.00080725203 -0.00091555686 -10.207546 0 Loop time of 7.09233 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2074053693 -10.2075461684 -10.2075461684 Force two-norm initial, final = 0.0459152 3.99937e-06 Force max component initial, final = 0.0448344 2.40323e-06 Final line search alpha, max atom move = 1 2.40323e-06 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9404 | 6.9404 | 6.9404 | 0.0 | 97.86 Neigh | 0.007659 | 0.007659 | 0.007659 | 0.0 | 0.11 Comm | 0.039944 | 0.039944 | 0.039944 | 0.0 | 0.56 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.01 Other | | 0.1037 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164571 -10.210802 -10.210802 -6.7832515 1.6868346 -0.49364419 -21.542945 -10.210802 0 1164600 -10.211006 -10.211006 -2.0807956 -4.1757987 -0.43162812 -1.6349599 -10.211006 0 1164700 -10.211024 -10.211024 0.22994993 0.35977054 0.94945294 -0.61937367 -10.211024 0 1164800 -10.211031 -10.211031 -0.059497919 -0.043011633 -0.052667422 -0.082814702 -10.211031 0 1164900 -10.211031 -10.211031 0.00037085824 0.01480612 -0.012412258 -0.0012812874 -10.211031 0 1165000 -10.211031 -10.211031 -0.0051162521 0.00091628806 -0.0078825638 -0.0083824806 -10.211031 0 1165100 -10.211031 -10.211031 0.007529313 -0.0017112874 -0.0065815715 0.030880798 -10.211031 0 1165200 -10.211031 -10.211031 -0.00065212539 -0.00047975312 -0.00077070377 -0.00070591929 -10.211031 0 1165300 -10.211031 -10.211031 0.00081279044 0.0013862322 7.9227823e-05 0.00097291133 -10.211031 0 1165400 -10.211031 -10.211031 0.00035253814 -6.6583148e-05 0.00019078395 0.00093341362 -10.211031 0 1165500 -10.211031 -10.211031 -1.362674e-05 -0.00059520052 0.00047047957 8.3840726e-05 -10.211031 0 1165600 -10.211031 -10.211031 -5.1353838e-05 0.00050337119 -0.00060233566 -5.5097038e-05 -10.211031 0 1165700 -10.211031 -10.211031 6.5024853e-05 0.00013936938 -3.3479871e-08 5.5738657e-05 -10.211031 0 1165800 -10.211031 -10.211031 9.8471821e-07 -4.3167263e-07 3.1637216e-06 2.2210565e-07 -10.211031 0 1165900 -10.211031 -10.211031 8.8038657e-08 -8.6542346e-08 -1.0321879e-07 4.5387711e-07 -10.211031 0 1166000 -10.211031 -10.211031 -1.4962501e-09 1.5680317e-09 -5.6091901e-09 -4.4759182e-10 -10.211031 0 1166021 -10.211031 -10.211031 3.1644189e-10 4.215843e-10 3.779179e-10 1.4982347e-10 -10.211031 0 Loop time of 22.3588 on 1 procs for 1450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.210802193 -10.2110308843 -10.2110308843 Force two-norm initial, final = 0.0578652 1.68248e-12 Force max component initial, final = 0.0565333 1.10593e-12 Final line search alpha, max atom move = 1 1.10593e-12 Iterations, force evaluations = 1450 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.87 | 21.87 | 21.87 | 0.0 | 97.81 Neigh | 0.034017 | 0.034017 | 0.034017 | 0.0 | 0.15 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 0.56 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.01 Other | | 0.3273 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138911 ave 138911 max 138911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138911 Ave neighs/atom = 1197.51 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 : 1166021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166021 -10.215009 -10.215009 -8.2255828 1.7820096 -0.56429548 -25.894462 -10.215009 0 1166100 -10.215341 -10.215341 -1.0999403 -1.2452172 -1.2756961 -0.77890768 -10.215341 0 1166200 -10.215345 -10.215345 0.14538943 -0.10478488 0.11218279 0.42877037 -10.215345 0 1166300 -10.215346 -10.215346 0.017074103 0.02189431 0.11640985 -0.087081853 -10.215346 0 1166400 -10.215346 -10.215346 0.084336524 0.064346684 0.017276825 0.17138606 -10.215346 0 1166500 -10.215346 -10.215346 -0.0077249811 -0.021336084 -0.0084243756 0.0065855165 -10.215346 0 1166600 -10.215346 -10.215346 -0.007742318 -0.0023309433 -0.0047448692 -0.016151141 -10.215346 0 1166700 -10.215346 -10.215346 0.001504327 0.0022210609 0.0041609403 -0.0018690203 -10.215346 0 1166800 -10.215346 -10.215346 2.753943e-05 5.8360941e-05 2.4711277e-06 2.1786222e-05 -10.215346 0 1166900 -10.215346 -10.215346 5.8275868e-05 -0.00019394433 0.00015696516 0.00021180678 -10.215346 0 1167000 -10.215346 -10.215346 -3.0343782e-06 -5.8421767e-06 6.0725149e-07 -3.8682094e-06 -10.215346 0 1167098 -10.215346 -10.215346 -3.6320337e-09 3.0993679e-09 -5.0123778e-09 -8.983091e-09 -10.215346 0 Loop time of 16.6186 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2150089935 -10.2153459358 -10.2153459358 Force two-norm initial, final = 0.069501 1.67345e-10 Force max component initial, final = 0.0679305 4.49908e-11 Final line search alpha, max atom move = 0.5 2.24954e-11 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.243 | 16.243 | 16.243 | 0.0 | 97.74 Neigh | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.23 Comm | 0.093475 | 0.093475 | 0.093475 | 0.0 | 0.56 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.2423 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139028 ave 139028 max 139028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139028 Ave neighs/atom = 1198.52 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 : 1167098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167098 -10.220047 -10.220047 -9.615984 1.7143677 -0.59268965 -29.96963 -10.220047 0 1167100 -10.22007 -10.22007 -3.1516894 -4.2484142 -4.2797113 -0.92694259 -10.22007 0 1167200 -10.220506 -10.220506 -0.06200181 -0.15316699 -0.038830249 0.0059918106 -10.220506 0 1167300 -10.220507 -10.220507 -0.0063715364 -0.17872601 0.0030021125 0.15660929 -10.220507 0 1167400 -10.220508 -10.220508 0.0064831375 -0.16021333 0.091448945 0.088213793 -10.220508 0 1167500 -10.220509 -10.220509 -0.092832693 -0.13813694 -0.10304741 -0.037313736 -10.220509 0 1167600 -10.220509 -10.220509 -0.03100596 -0.0022762757 -0.042150582 -0.048591023 -10.220509 0 1167700 -10.220509 -10.220509 -0.047400935 -0.047172127 -0.05389983 -0.041130847 -10.220509 0 1167800 -10.220509 -10.220509 -0.030279793 -0.029406787 -0.028793279 -0.032639312 -10.220509 0 1167900 -10.220509 -10.220509 -0.0088903086 -0.004854333 0.005537046 -0.027353639 -10.220509 0 1168000 -10.220509 -10.220509 0.0018421049 -6.3495483e-05 0.00022200097 0.0053678094 -10.220509 0 1168100 -10.220509 -10.220509 0.00050179892 0.0010257505 -0.00022829114 0.00070793736 -10.220509 0 1168200 -10.220509 -10.220509 -0.00044455741 -0.0003853016 -0.0003698868 -0.00057848382 -10.220509 0 1168270 -10.220509 -10.220509 0.00030444742 0.00036994387 0.00036615558 0.00017724281 -10.220509 0 Loop time of 18.0753 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2200468317 -10.22050884 -10.22050884 Force two-norm initial, final = 0.08038 1.44578e-06 Force max component initial, final = 0.0785903 9.69618e-07 Final line search alpha, max atom move = 1 9.69618e-07 Iterations, force evaluations = 1172 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 97.72 Neigh | 0.045358 | 0.045358 | 0.045358 | 0.0 | 0.25 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.57 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.2635 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 1196.71 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 : 1168270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168270 -10.225908 -10.225908 -10.915691 1.4562953 -0.56934386 -33.634023 -10.225908 0 1168300 -10.22646 -10.22646 -2.6047743 -3.960433 -2.6345114 -1.2193785 -10.22646 0 1168400 -10.226503 -10.226503 -0.073342796 0.33348978 -0.24584736 -0.30767081 -10.226503 0 1168500 -10.226503 -10.226503 -0.010053344 0.010020114 -0.05719573 0.017015583 -10.226503 0 1168600 -10.226503 -10.226503 0.1077642 0.078629178 0.15403402 0.090629388 -10.226503 0 1168700 -10.226503 -10.226503 -0.011577367 -0.0071806788 0.002524856 -0.030076278 -10.226503 0 1168800 -10.226503 -10.226503 -0.00012815694 -0.00097287523 -0.00038602807 0.00097443248 -10.226503 0 1168900 -10.226503 -10.226503 0.00052823047 0.00070941291 0.00037047558 0.00050480293 -10.226503 0 1168976 -10.226503 -10.226503 -9.4333276e-08 9.6381755e-07 -1.0395732e-06 -2.0724421e-07 -10.226503 0 Loop time of 10.9975 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2259078234 -10.2265032122 -10.2265032122 Force two-norm initial, final = 0.0901437 1.60657e-08 Force max component initial, final = 0.0881596 4.50236e-09 Final line search alpha, max atom move = 0.5 2.25118e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.7 | 10.7 | 10.7 | 0.0 | 97.29 Neigh | 0.072677 | 0.072677 | 0.072677 | 0.0 | 0.66 Comm | 0.064688 | 0.064688 | 0.064688 | 0.0 | 0.59 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.1595 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 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 : 1168976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168976 -10.232522 -10.232522 -12.000435 0.97063345 -0.43938092 -36.532558 -10.232522 0 1169000 -10.233152 -10.233152 1.5905616 -6.6754304 6.1764378 5.2706774 -10.233152 0 1169100 -10.233238 -10.233238 1.5426549 3.1452118 1.3601105 0.12264235 -10.233238 0 1169200 -10.23324 -10.23324 0.029292837 -0.07107759 0.080833896 0.078122205 -10.23324 0 1169300 -10.23324 -10.23324 -0.058370853 -0.031188789 -0.027774157 -0.11614961 -10.23324 0 1169400 -10.233241 -10.233241 0.0091792307 0.010249353 0.034514469 -0.01722613 -10.233241 0 1169500 -10.233241 -10.233241 -0.002365141 -0.014331295 0.0011038585 0.0061320134 -10.233241 0 1169600 -10.233241 -10.233241 -0.001971828 -0.013776102 0.0063237257 0.0015368928 -10.233241 0 1169700 -10.233241 -10.233241 -0.0041275958 -0.001268612 -0.0076572903 -0.003456885 -10.233241 0 1169800 -10.233241 -10.233241 -0.0047361065 -0.0021709779 -0.011451522 -0.00058581975 -10.233241 0 1169853 -10.233241 -10.233241 2.198314e-05 6.0615594e-05 0.00013983499 -0.00013450117 -10.233241 0 Loop time of 13.587 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2325215808 -10.2332405206 -10.2332405206 Force two-norm initial, final = 0.0978556 1.24002e-06 Force max component initial, final = 0.0957086 3.66166e-07 Final line search alpha, max atom move = 0.5 1.83083e-07 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 97.60 Neigh | 0.049536 | 0.049536 | 0.049536 | 0.0 | 0.36 Comm | 0.077701 | 0.077701 | 0.077701 | 0.0 | 0.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.1977 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138922 ave 138922 max 138922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138922 Ave neighs/atom = 1197.6 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 : 1169853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169853 -10.239703 -10.239703 -12.750634 0.1093519 -0.1546014 -38.206653 -10.239703 0 1169900 -10.240455 -10.240455 0.052520411 0.41941059 -0.23598676 -0.0258626 -10.240455 0 1170000 -10.240504 -10.240504 -0.040449524 -0.027190449 -0.057335919 -0.036822204 -10.240504 0 1170100 -10.240504 -10.240504 -0.0033413989 -0.032591028 0.014217941 0.0083488897 -10.240504 0 1170200 -10.240504 -10.240504 -0.0062525557 -0.0057417951 -0.0021361287 -0.010879743 -10.240504 0 1170300 -10.240504 -10.240504 0.00042077323 0.00067340973 -7.3250883e-05 0.00066216085 -10.240504 0 1170400 -10.240504 -10.240504 4.4545856e-06 -3.430722e-06 1.6565716e-05 2.2876275e-07 -10.240504 0 1170500 -10.240504 -10.240504 -3.3026647e-08 6.5537148e-07 3.4958802e-07 -1.1040394e-06 -10.240504 0 1170559 -10.240504 -10.240504 1.555898e-11 3.4562033e-10 -2.9058359e-09 2.6068925e-09 -10.240504 0 Loop time of 10.9381 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2397026755 -10.2405043532 -10.2405043532 Force two-norm initial, final = 0.102302 3.13227e-10 Force max component initial, final = 0.10004 7.60087e-11 Final line search alpha, max atom move = 0.5 3.80043e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.55 Neigh | 0.045557 | 0.045557 | 0.045557 | 0.0 | 0.42 Comm | 0.062564 | 0.062564 | 0.062564 | 0.0 | 0.57 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.1585 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 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 : 1170559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170559 -10.247075 -10.247075 -12.794166 -1.0548579 0.39770263 -37.725342 -10.247075 0 1170600 -10.247813 -10.247813 -1.8971404 -2.9583257 -3.6963866 0.96329106 -10.247813 0 1170700 -10.24787 -10.24787 0.4263126 0.81761637 0.22387941 0.23744202 -10.24787 0 1170800 -10.247872 -10.247872 0.019266033 0.10036768 -0.085311992 0.042742409 -10.247872 0 1170900 -10.247872 -10.247872 0.038079303 0.056182377 0.048010652 0.01004488 -10.247872 0 1171000 -10.247872 -10.247872 0.00057904379 0.0024573514 0.0030611658 -0.0037813858 -10.247872 0 1171100 -10.247872 -10.247872 -0.0053794265 -0.0012346762 -0.0010278481 -0.013875755 -10.247872 0 1171200 -10.247872 -10.247872 -0.0016490625 -0.0015463886 -0.0014674135 -0.0019333854 -10.247872 0 1171263 -10.247872 -10.247872 1.6134543e-05 8.6400977e-05 9.0682646e-05 -0.00012867999 -10.247872 0 Loop time of 10.9231 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2470754703 -10.2478716115 -10.2478716115 Force two-norm initial, final = 0.10107 5.51062e-07 Force max component initial, final = 0.0987246 3.36773e-07 Final line search alpha, max atom move = 0.5 1.68387e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 97.34 Neigh | 0.068078 | 0.068078 | 0.068078 | 0.0 | 0.62 Comm | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139203 ave 139203 max 139203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139203 Ave neighs/atom = 1200.03 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 : 1171263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171263 -10.253995 -10.253995 -11.818523 -2.568588 1.2833665 -34.170348 -10.253995 0 1171300 -10.254613 -10.254613 -0.25338306 -0.53389491 0.094148242 -0.3204025 -10.254613 0 1171400 -10.254654 -10.254654 -0.033648943 0.017779434 -0.12007464 0.0013483834 -10.254654 0 1171500 -10.254655 -10.254655 -0.0062435497 0.10650134 -0.080463584 -0.044768404 -10.254655 0 1171600 -10.254655 -10.254655 -0.017035798 0.00028114597 -0.037100226 -0.014288314 -10.254655 0 1171700 -10.254655 -10.254655 9.9024255e-05 0.00027054262 -0.00016384361 0.00019037376 -10.254655 0 1171800 -10.254655 -10.254655 -4.0297648e-05 -5.9716046e-05 -9.7481545e-05 3.6304646e-05 -10.254655 0 1171900 -10.254655 -10.254655 6.4844114e-08 -7.5763626e-09 8.2010117e-08 1.2009859e-07 -10.254655 0 1172000 -10.254655 -10.254655 1.5630371e-08 2.2078203e-08 1.3457642e-08 1.1355268e-08 -10.254655 0 1172064 -10.254655 -10.254655 -1.1548843e-09 -1.2444021e-08 8.0315665e-09 9.4780175e-10 -10.254655 0 Loop time of 12.4268 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 = -10.2539954225 -10.2546549444 -10.2546549444 Force two-norm initial, final = 0.0918323 3.90331e-11 Force max component initial, final = 0.0893732 3.25291e-11 Final line search alpha, max atom move = 1 3.25291e-11 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 97.50 Neigh | 0.056896 | 0.056896 | 0.056896 | 0.0 | 0.46 Comm | 0.071359 | 0.071359 | 0.071359 | 0.0 | 0.57 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.181 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139280 ave 139280 max 139280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139280 Ave neighs/atom = 1200.69 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172064 -10.259551 -10.259551 -9.3692576 -4.1778183 2.6417377 -26.571692 -10.259551 0 1172100 -10.259925 -10.259925 0.16864276 0.10133902 0.41968654 -0.015097264 -10.259925 0 1172200 -10.259952 -10.259952 -0.023017852 -0.017007407 -0.0062035997 -0.045842551 -10.259952 0 1172300 -10.259952 -10.259952 6.3836284e-05 0.014930084 0.032006477 -0.046745052 -10.259952 0 1172400 -10.259952 -10.259952 0.0030340215 0.0025726852 0.0028658653 0.003663514 -10.259952 0 1172500 -10.259952 -10.259952 -0.0022922829 -0.0018562043 -0.0023406881 -0.0026799562 -10.259952 0 1172600 -10.259952 -10.259952 -0.00021773903 -0.00045465339 -0.00037285376 0.00017429006 -10.259952 0 1172700 -10.259952 -10.259952 0.00018838868 -0.00033673791 -8.2715663e-05 0.0009846196 -10.259952 0 1172723 -10.259952 -10.259952 0.00026378812 0.00016983423 -2.5149293e-05 0.00064667944 -10.259952 0 Loop time of 10.2159 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2595514158 -10.2599518212 -10.2599518212 Force two-norm initial, final = 0.0723641 1.75538e-06 Force max component initial, final = 0.0694658 1.69074e-06 Final line search alpha, max atom move = 1 1.69074e-06 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9611 | 9.9611 | 9.9611 | 0.0 | 97.51 Neigh | 0.047 | 0.047 | 0.047 | 0.0 | 0.46 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.57 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.01 Other | | 0.1484 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 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 : 1172723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172723 -10.26279 -10.26279 -5.4528715 -5.6723053 4.3089548 -14.995264 -10.26279 0 1172800 -10.262916 -10.262916 0.013030706 -0.12270637 0.057568295 0.1042302 -10.262916 0 1172900 -10.262921 -10.262921 0.098758576 -0.17273686 0.18756923 0.28144336 -10.262921 0 1173000 -10.262922 -10.262922 0.016162317 0.062299759 -0.031888558 0.018075751 -10.262922 0 1173100 -10.262922 -10.262922 -0.018964907 -0.033688696 0.010247233 -0.033453257 -10.262922 0 1173200 -10.262922 -10.262922 0.0012220005 -0.00097908822 -0.0016362705 0.0062813603 -10.262922 0 1173300 -10.262922 -10.262922 -0.00095792654 -0.0014531797 -0.0014554283 3.4828344e-05 -10.262922 0 1173377 -10.262922 -10.262922 -2.2690677e-06 -4.1012736e-06 -4.1010597e-06 1.3951302e-06 -10.262922 0 Loop time of 10.1221 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2627900705 -10.2629219037 -10.2629219037 Force two-norm initial, final = 0.0443343 2.09889e-08 Force max component initial, final = 0.0391879 1.07167e-08 Final line search alpha, max atom move = 1 1.07167e-08 Iterations, force evaluations = 654 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.897 | 9.897 | 9.897 | 0.0 | 97.78 Neigh | 0.020898 | 0.020898 | 0.020898 | 0.0 | 0.21 Comm | 0.056761 | 0.056761 | 0.056761 | 0.0 | 0.56 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1465 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139485 ave 139485 max 139485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139485 Ave neighs/atom = 1202.46 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173377 -10.2632 -10.2632 -0.63575829 -6.6729732 5.9839946 -1.2182962 -10.2632 0 1173400 -10.263211 -10.263211 0.43325809 0.86003796 -0.21529311 0.65502943 -10.263211 0 1173500 -10.263211 -10.263211 0.03300254 0.020811376 0.015362618 0.062833626 -10.263211 0 1173600 -10.263212 -10.263212 0.0051744519 0.0037617877 -0.0047817807 0.016543349 -10.263212 0 1173700 -10.263212 -10.263212 0.00049815276 -0.00062430594 0.00066326826 0.001455496 -10.263212 0 1173800 -10.263212 -10.263212 0.00039379779 -0.001585156 0.0020352674 0.000731282 -10.263212 0 1173900 -10.263212 -10.263212 -2.2968425e-05 0.0001310368 -0.0001392167 -6.0725371e-05 -10.263212 0 1174000 -10.263212 -10.263212 -3.2033846e-05 -8.1795131e-05 4.8750127e-06 -1.918142e-05 -10.263212 0 1174083 -10.263212 -10.263212 -1.7114993e-09 -2.2321938e-09 -3.2462684e-09 3.4396435e-10 -10.263212 0 Loop time of 10.9095 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2632000783 -10.2632115334 -10.2632115334 Force two-norm initial, final = 0.023761 2.69869e-10 Force max component initial, final = 0.0174354 7.30245e-11 Final line search alpha, max atom move = 0.5 3.65122e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.96 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.03 Comm | 0.060043 | 0.060043 | 0.060043 | 0.0 | 0.55 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.01 Other | | 0.1583 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139517 ave 139517 max 139517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139517 Ave neighs/atom = 1202.73 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 : 1174083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174083 -10.261088 -10.261088 3.8674989 -7.0402481 7.1594093 11.483336 -10.261088 0 1174100 -10.261149 -10.261149 -0.64196581 1.0995518 -0.67222207 -2.3532271 -10.261149 0 1174200 -10.261158 -10.261158 -0.00070605512 -0.40712743 0.040529061 0.36448021 -10.261158 0 1174300 -10.261162 -10.261162 0.034178966 0.061912369 0.048744293 -0.0081197642 -10.261162 0 1174400 -10.261162 -10.261162 0.0014257863 0.0070003741 0.015790465 -0.018513481 -10.261162 0 1174500 -10.261163 -10.261163 -0.003392771 -0.006836733 -0.0040168082 0.00067522811 -10.261163 0 1174600 -10.261163 -10.261163 -0.0016049188 -0.00012976787 0.0054231259 -0.010108115 -10.261163 0 1174700 -10.261163 -10.261163 -0.015098725 -0.0088718669 -0.014747412 -0.021676895 -10.261163 0 1174800 -10.261163 -10.261163 -0.0012728236 -0.0023725549 0.00011680749 -0.0015627232 -10.261163 0 1174900 -10.261163 -10.261163 -0.00086427949 -0.00095993759 -0.00049122424 -0.0011416766 -10.261163 0 1175000 -10.261163 -10.261163 -0.00096316709 -0.0010593084 -0.00051566293 -0.00131453 -10.261163 0 1175100 -10.261163 -10.261163 -0.00062278256 -0.00078326239 -0.00024028475 -0.00084480055 -10.261163 0 1175200 -10.261163 -10.261163 -0.00022066652 -0.00039173615 -0.00014733525 -0.00012292816 -10.261163 0 1175300 -10.261163 -10.261163 7.987342e-05 0.00010930564 5.0325081e-05 7.9989535e-05 -10.261163 0 1175335 -10.261163 -10.261163 8.1161399e-06 -4.4582733e-06 1.8301258e-05 1.0505435e-05 -10.261163 0 Loop time of 19.384 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610882248 -10.2611625399 -10.2611625399 Force two-norm initial, final = 0.0404832 7.4528e-08 Force max component initial, final = 0.0300035 4.78157e-08 Final line search alpha, max atom move = 0.5 2.39079e-08 Iterations, force evaluations = 1252 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.983 | 18.983 | 18.983 | 0.0 | 97.93 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 0.06 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.55 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.2809 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139461 ave 139461 max 139461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139461 Ave neighs/atom = 1202.25 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 : 1175335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175335 -10.257373 -10.257373 7.0736342 -6.7938464 7.5830534 20.431696 -10.257373 0 1175400 -10.257569 -10.257569 0.77783624 1.1847855 1.067564 0.081159195 -10.257569 0 1175500 -10.257577 -10.257577 -0.037749402 -0.02271835 0.025239045 -0.1157689 -10.257577 0 1175600 -10.257577 -10.257577 0.050707516 0.115592 0.081682551 -0.045152007 -10.257577 0 1175700 -10.257577 -10.257577 0.00017933086 -0.00075738545 -0.00082141194 0.00211679 -10.257577 0 1175800 -10.257577 -10.257577 -0.0020763995 0.00015017632 0.0021853075 -0.0085646825 -10.257577 0 1175900 -10.257577 -10.257577 0.004852456 0.0051583385 0.0064000688 0.0029989607 -10.257577 0 1176000 -10.257577 -10.257577 0.00027374724 -0.001602961 -0.00032216737 0.0027463701 -10.257577 0 1176100 -10.257577 -10.257577 0.00042473806 -0.00046094753 0.0012771024 0.0004580593 -10.257577 0 1176200 -10.257577 -10.257577 1.4653935e-05 9.8427305e-06 1.4536132e-05 1.9582944e-05 -10.257577 0 1176279 -10.257577 -10.257577 -7.3204251e-06 1.1409331e-06 -2.2924224e-05 -1.7798435e-07 -10.257577 0 Loop time of 14.6535 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 = -10.2573725865 -10.257577495 -10.257577495 Force two-norm initial, final = 0.0608755 6.587e-08 Force max component initial, final = 0.0533903 5.99096e-08 Final line search alpha, max atom move = 1 5.99096e-08 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.335 | 14.335 | 14.335 | 0.0 | 97.82 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 0.16 Comm | 0.081687 | 0.081687 | 0.081687 | 0.0 | 0.56 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.01 Other | | 0.2124 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139569 ave 139569 max 139569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139569 Ave neighs/atom = 1203.18 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 : 1176279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176279 -10.253024 -10.253024 8.5877627 -6.1931311 7.2691265 24.687293 -10.253024 0 1176300 -10.253281 -10.253281 -3.0356603 -1.7135907 0.735517 -8.1289071 -10.253281 0 1176400 -10.253305 -10.253305 0.31054389 0.29233962 1.1010995 -0.46180747 -10.253305 0 1176500 -10.253308 -10.253308 0.1863781 0.0586548 0.15322855 0.34725095 -10.253308 0 1176600 -10.25331 -10.25331 0.052489881 0.19277777 -0.060196072 0.024887941 -10.25331 0 1176700 -10.253311 -10.253311 0.0244162 -0.013174914 0.046512074 0.03991144 -10.253311 0 1176800 -10.253311 -10.253311 0.0010931317 0.00036885091 0.002809974 0.00010057023 -10.253311 0 1176900 -10.253311 -10.253311 0.00016483912 0.00023399618 -5.3082688e-06 0.00026582945 -10.253311 0 1176993 -10.253311 -10.253311 -6.3627111e-07 -5.9581702e-07 -1.0592635e-06 -2.5373278e-07 -10.253311 0 Loop time of 11.0926 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2530235549 -10.25331074 -10.25331074 Force two-norm initial, final = 0.0706949 2.17139e-08 Force max component initial, final = 0.0645259 4.37672e-09 Final line search alpha, max atom move = 0.5 2.18836e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 97.71 Neigh | 0.030312 | 0.030312 | 0.030312 | 0.0 | 0.27 Comm | 0.062563 | 0.062563 | 0.062563 | 0.0 | 0.56 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.1607 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139481 ave 139481 max 139481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139481 Ave neighs/atom = 1202.42 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 : 1176993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176993 -10.248734 -10.248734 8.7350755 -5.3764604 6.476645 25.105042 -10.248734 0 1177000 -10.248931 -10.248931 1.5276912 -1.0044096 3.4136612 2.1738219 -10.248931 0 1177100 -10.249025 -10.249025 -0.032108805 -0.0022338821 -0.098011926 0.0039193932 -10.249025 0 1177200 -10.249025 -10.249025 0.065236164 0.029983791 0.096956481 0.068768219 -10.249025 0 1177300 -10.249025 -10.249025 0.0043371164 -0.0020456698 0.008352179 0.0067048401 -10.249025 0 1177400 -10.249025 -10.249025 -0.0028878758 -0.0029086589 0.00064601422 -0.0064009828 -10.249025 0 1177500 -10.249025 -10.249025 -0.0016344317 -0.0027774509 -0.0039214128 0.0017955687 -10.249025 0 1177600 -10.249025 -10.249025 0.00016990967 0.00022609553 0.00017275479 0.00011087867 -10.249025 0 1177700 -10.249025 -10.249025 -2.3019773e-06 -2.3018301e-06 -2.3112185e-06 -2.2928833e-06 -10.249025 0 1177707 -10.249025 -10.249025 -1.2864099e-08 -7.560347e-09 6.8578692e-08 -9.9610643e-08 -10.249025 0 Loop time of 11.0588 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2487337895 -10.2490249832 -10.2490249832 Force two-norm initial, final = 0.0707605 7.73084e-09 Force max component initial, final = 0.0656367 1.42773e-09 Final line search alpha, max atom move = 0.5 7.13864e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.813 | 10.813 | 10.813 | 0.0 | 97.78 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.21 Comm | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.56 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.01 Other | | 0.16 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139442 ave 139442 max 139442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139442 Ave neighs/atom = 1202.09 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 : 1177707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177707 -10.244906 -10.244906 7.9566233 -4.4395825 5.4235525 22.8859 -10.244906 0 1177800 -10.245144 -10.245144 0.15155211 -0.12217559 0.049802852 0.52702906 -10.245144 0 1177900 -10.245146 -10.245146 0.080343693 0.32618148 0.14782718 -0.23297758 -10.245146 0 1178000 -10.245147 -10.245147 0.11559252 0.29407713 0.011573895 0.041126542 -10.245147 0 1178100 -10.245147 -10.245147 0.0078620844 0.024369831 0.003390049 -0.0041736273 -10.245147 0 1178200 -10.245147 -10.245147 0.0031370071 -0.013370209 -0.0108692 0.033650431 -10.245147 0 1178300 -10.245147 -10.245147 -0.00012216367 0.005826242 -0.0039087377 -0.0022839954 -10.245147 0 1178400 -10.245147 -10.245147 -0.0011179428 0.00084681096 -0.0025870871 -0.0016135524 -10.245147 0 1178500 -10.245147 -10.245147 0.00024568868 0.00010000985 0.00039843025 0.00023862593 -10.245147 0 1178584 -10.245147 -10.245147 0.0001298405 7.9996753e-05 0.00025185008 5.7674668e-05 -10.245147 0 Loop time of 13.5985 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 = -10.2449063337 -10.2451467611 -10.2451467611 Force two-norm initial, final = 0.0639838 7.43605e-07 Force max component initial, final = 0.0598528 6.58807e-07 Final line search alpha, max atom move = 1 6.58807e-07 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 97.73 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 0.25 Comm | 0.076278 | 0.076278 | 0.076278 | 0.0 | 0.56 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.197 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139314 ave 139314 max 139314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139314 Ave neighs/atom = 1200.98 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 : 1178584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178584 -10.241751 -10.241751 6.6291012 -3.5006762 4.2695683 19.118411 -10.241751 0 1178600 -10.241894 -10.241894 -1.0579102 -1.1106657 -1.3552449 -0.70781994 -10.241894 0 1178700 -10.241919 -10.241919 -0.058079453 -0.040461904 -0.051312072 -0.082464383 -10.241919 0 1178800 -10.241919 -10.241919 -2.9821042e-06 -0.0024222133 -0.0023432256 0.0047564926 -10.241919 0 1178900 -10.241919 -10.241919 -0.0004227393 -0.00087676122 -0.0027455684 0.0023541117 -10.241919 0 1179000 -10.241919 -10.241919 3.7316241e-05 1.9157489e-05 9.4760448e-05 -1.9692133e-06 -10.241919 0 1179100 -10.241919 -10.241919 9.988484e-05 1.7697459e-05 0.0001112435 0.00017071355 -10.241919 0 1179200 -10.241919 -10.241919 -4.0752114e-06 -5.2546472e-05 -4.1939491e-06 4.4514787e-05 -10.241919 0 1179300 -10.241919 -10.241919 -3.6006409e-08 -2.7817132e-08 2.5449131e-08 -1.0565123e-07 -10.241919 0 1179301 -10.241919 -10.241919 -3.6006409e-08 -2.7817132e-08 2.5449131e-08 -1.0565123e-07 -10.241919 0 Loop time of 11.0786 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2417510459 -10.2419191098 -10.2419191098 Force two-norm initial, final = 0.0532053 7.07998e-09 Force max component initial, final = 0.0500139 1.36075e-09 Final line search alpha, max atom move = 0.5 6.80376e-10 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 97.78 Neigh | 0.022567 | 0.022567 | 0.022567 | 0.0 | 0.20 Comm | 0.06225 | 0.06225 | 0.06225 | 0.0 | 0.56 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.1607 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139293 ave 139293 max 139293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139293 Ave neighs/atom = 1200.8 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 : 1179301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179301 -10.23937 -10.23937 5.0363564 -2.5756532 3.1371204 14.547602 -10.23937 0 1179400 -10.239467 -10.239467 0.041219304 0.27962825 -0.036277846 -0.11969249 -10.239467 0 1179500 -10.239468 -10.239468 -0.074726166 -0.13700967 -0.051137345 -0.036031485 -10.239468 0 1179600 -10.239468 -10.239468 0.022110156 0.016018412 0.016861529 0.033450528 -10.239468 0 1179700 -10.239468 -10.239468 -0.025200854 -0.028237878 -0.04554879 -0.0018158934 -10.239468 0 1179800 -10.239468 -10.239468 0.00018191749 -0.0006048378 -0.001017836 0.0021684263 -10.239468 0 1179900 -10.239468 -10.239468 2.6011292e-05 -6.5715035e-05 -6.0973714e-05 0.00020472263 -10.239468 0 1179914 -10.239468 -10.239468 1.5139045e-05 9.8535115e-05 -6.3251246e-06 -4.6792857e-05 -10.239468 0 Loop time of 9.48344 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 = -10.2393701897 -10.2394681176 -10.2394681176 Force two-norm initial, final = 0.0403834 2.87068e-07 Force max component initial, final = 0.0380658 2.57889e-07 Final line search alpha, max atom move = 1 2.57889e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2642 | 9.2642 | 9.2642 | 0.0 | 97.69 Neigh | 0.027263 | 0.027263 | 0.027263 | 0.0 | 0.29 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 0.56 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01 Other | | 0.1376 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139264 ave 139264 max 139264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139264 Ave neighs/atom = 1200.55 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 : 1179914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179914 -10.237811 -10.237811 3.2842199 -1.6564591 1.9886041 9.5205147 -10.237811 0 1180000 -10.237852 -10.237852 0.37674076 0.1808922 0.74256564 0.20676445 -10.237852 0 1180100 -10.237853 -10.237853 0.2506884 0.47218929 0.004444145 0.27543177 -10.237853 0 1180200 -10.237854 -10.237854 0.018656585 -0.081843825 0.040263996 0.097549585 -10.237854 0 1180300 -10.237854 -10.237854 0.038400029 0.065843982 0.022363606 0.0269925 -10.237854 0 1180400 -10.237854 -10.237854 0.072035705 0.091688797 0.026885088 0.09753323 -10.237854 0 1180500 -10.237854 -10.237854 0.00097942377 -0.00056497077 0.0012773528 0.0022258892 -10.237854 0 1180533 -10.237854 -10.237854 1.439472e-05 0.00010919299 -0.00011485395 4.8845121e-05 -10.237854 0 Loop time of 9.59965 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2378108321 -10.2378539234 -10.2378539234 Force two-norm initial, final = 0.0263913 6.00723e-07 Force max component initial, final = 0.0249164 3.00621e-07 Final line search alpha, max atom move = 1 3.00621e-07 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3861 | 9.3861 | 9.3861 | 0.0 | 97.78 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.21 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 0.56 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.01 Other | | 0.1391 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139267 ave 139267 max 139267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139267 Ave neighs/atom = 1200.58 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 : 1180533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180533 -10.237092 -10.237092 1.539778 -0.73593334 0.91519811 4.4400693 -10.237092 0 1180600 -10.237102 -10.237102 -0.040615519 -0.066426054 -0.028404898 -0.027015605 -10.237102 0 1180700 -10.237102 -10.237102 -0.013358139 0.018197944 -0.034926439 -0.023345921 -10.237102 0 1180800 -10.237102 -10.237102 -0.020967984 -0.046342974 0.0510809 -0.067641878 -10.237102 0 1180900 -10.237102 -10.237102 0.00032590919 -0.030167569 -0.0095904865 0.040735783 -10.237102 0 1181000 -10.237102 -10.237102 -0.00036400467 0.0015399829 0.0012069033 -0.0038389002 -10.237102 0 1181100 -10.237102 -10.237102 1.3317766e-05 6.1402654e-06 7.686907e-06 2.6126125e-05 -10.237102 0 1181200 -10.237102 -10.237102 -4.5454843e-05 -3.8934434e-05 -3.6225956e-05 -6.1204138e-05 -10.237102 0 1181300 -10.237102 -10.237102 3.0638901e-07 3.1112546e-07 5.0751951e-07 1.0052205e-07 -10.237102 0 1181400 -10.237102 -10.237102 2.2209194e-09 -4.1077439e-09 1.6008323e-08 -5.2378212e-09 -10.237102 0 1181421 -10.237102 -10.237102 -1.6083605e-09 -1.1839659e-09 -2.0903762e-09 -1.5507394e-09 -10.237102 0 Loop time of 13.7073 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2370921671 -10.2371022955 -10.2371022955 Force two-norm initial, final = 0.012304 9.54996e-12 Force max component initial, final = 0.0116217 5.47175e-12 Final line search alpha, max atom move = 1 5.47175e-12 Iterations, force evaluations = 888 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 97.93 Neigh | 0.0080729 | 0.0080729 | 0.0080729 | 0.0 | 0.06 Comm | 0.075909 | 0.075909 | 0.075909 | 0.0 | 0.55 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.1991 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139317 ave 139317 max 139317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139317 Ave neighs/atom = 1201.01 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181421 -10.23722 -10.23722 -0.22470693 0.13084266 -0.12730339 -0.67766008 -10.23722 0 1181500 -10.237221 -10.237221 -0.047456645 -0.02696905 -0.061714378 -0.053686506 -10.237221 0 1181600 -10.237221 -10.237221 0.0037786564 0.003347259 -0.00024256462 0.008231275 -10.237221 0 1181700 -10.237221 -10.237221 1.3544128e-05 1.4042696e-05 0.00012334174 -9.6752053e-05 -10.237221 0 1181776 -10.237221 -10.237221 -3.8110339e-09 -7.6212494e-07 7.2268369e-07 2.8008155e-08 -10.237221 0 Loop time of 5.4634 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2372197434 -10.2372209246 -10.2372209246 Force two-norm initial, final = 0.00203851 8.88552e-09 Force max component initial, final = 0.00177385 2.56475e-09 Final line search alpha, max atom move = 0.5 1.28237e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3536 | 5.3536 | 5.3536 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 0.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Other | | 0.07929 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139273 ave 139273 max 139273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139273 Ave neighs/atom = 1200.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181776 -10.238192 -10.238192 -1.9070666 1.0045392 -1.1351757 -5.5905632 -10.238192 0 1181800 -10.238207 -10.238207 -0.15204758 -0.59110234 0.46824621 -0.33328661 -10.238207 0 1181900 -10.238208 -10.238208 0.072311039 0.10159414 0.074152631 0.04118635 -10.238208 0 1182000 -10.238208 -10.238208 0.04995534 0.070812389 0.0510174 0.02803623 -10.238208 0 1182100 -10.238208 -10.238208 0.0038148558 0.024247318 0.0031882624 -0.015991013 -10.238208 0 1182200 -10.238208 -10.238208 0.00027140015 -0.0028892925 0.00041598757 0.0032875054 -10.238208 0 1182300 -10.238208 -10.238208 -7.4703591e-05 -0.0014432197 -0.0019437212 0.00316283 -10.238208 0 1182400 -10.238208 -10.238208 1.9123745e-07 -3.366916e-07 -2.9164773e-06 3.8268813e-06 -10.238208 0 1182482 -10.238208 -10.238208 1.6055667e-09 1.4613734e-08 -1.6694573e-08 6.8975398e-09 -10.238208 0 Loop time of 10.9161 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2381921854 -10.2382084663 -10.2382084663 Force two-norm initial, final = 0.0155076 1.09616e-09 Force max component initial, final = 0.0146338 2.6678e-10 Final line search alpha, max atom move = 0.5 1.3339e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 97.91 Neigh | 0.0076053 | 0.0076053 | 0.0076053 | 0.0 | 0.07 Comm | 0.060572 | 0.060572 | 0.060572 | 0.0 | 0.55 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.01 Other | | 0.1591 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139336 ave 139336 max 139336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139336 Ave neighs/atom = 1201.17 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182482 -10.240001 -10.240001 -3.5147 1.8249627 -2.1243528 -10.24471 -10.240001 0 1182500 -10.240047 -10.240047 0.011231754 -0.18587219 0.084311232 0.13525622 -10.240047 0 1182600 -10.240053 -10.240053 -0.14711833 -0.62586821 0.31170291 -0.12718968 -10.240053 0 1182700 -10.240054 -10.240054 -0.048257842 -0.064926525 -0.018602561 -0.06124444 -10.240054 0 1182800 -10.240054 -10.240054 -0.0069989429 -0.023217209 -0.019081118 0.021301498 -10.240054 0 1182900 -10.240054 -10.240054 0.0034093477 0.0014420079 0.022803071 -0.014017036 -10.240054 0 1182983 -10.240054 -10.240054 -0.00042254407 -0.00094496521 9.2369152e-05 -0.00041503616 -10.240054 0 Loop time of 7.78862 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2400005109 -10.24005412 -10.24005412 Force two-norm initial, final = 0.0284114 2.87442e-06 Force max component initial, final = 0.0268143 2.47292e-06 Final line search alpha, max atom move = 1 2.47292e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.612 | 7.612 | 7.612 | 0.0 | 97.73 Neigh | 0.018841 | 0.018841 | 0.018841 | 0.0 | 0.24 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.01 Other | | 0.1132 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139338 ave 139338 max 139338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139338 Ave neighs/atom = 1201.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182983 -10.242616 -10.242616 -5.0426814 2.6109057 -3.1207258 -14.618224 -10.242616 0 1183000 -10.24271 -10.24271 -0.14341048 0.069741349 -0.45771502 -0.042257778 -10.24271 0 1183100 -10.242724 -10.242724 -0.084318373 -0.30075658 -0.20009066 0.24789212 -10.242724 0 1183200 -10.242725 -10.242725 0.087801472 0.027272966 0.1729825 0.063148953 -10.242725 0 1183300 -10.242725 -10.242725 -0.025010778 0.046364264 -0.029188824 -0.092207774 -10.242725 0 1183400 -10.242725 -10.242725 0.02174235 0.030752563 0.0051143308 0.029360156 -10.242725 0 1183500 -10.242725 -10.242725 0.001353045 0.0040175328 -0.0082395931 0.0082811951 -10.242725 0 1183600 -10.242725 -10.242725 -0.0088915268 -0.011086262 -0.0073265177 -0.0082618005 -10.242725 0 1183700 -10.242725 -10.242725 -0.00026162402 -0.00036356682 -4.8648884e-05 -0.00037265636 -10.242725 0 1183800 -10.242725 -10.242725 0.001141815 0.00056639258 0.0018594546 0.00099959785 -10.242725 0 1183900 -10.242725 -10.242725 -3.4192742e-05 -0.00013422069 2.3902376e-05 7.740092e-06 -10.242725 0 1184000 -10.242725 -10.242725 3.2453995e-05 0.00014189384 0.00012947426 -0.00017400611 -10.242725 0 1184040 -10.242725 -10.242725 2.5909937e-08 -1.3917271e-06 1.1933618e-06 2.7609507e-07 -10.242725 0 Loop time of 16.3349 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2426155719 -10.2427251038 -10.2427251038 Force two-norm initial, final = 0.0405751 2.7798e-07 Force max component initial, final = 0.0382561 6.03855e-08 Final line search alpha, max atom move = 0.5 3.01927e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.978 | 15.978 | 15.978 | 0.0 | 97.81 Neigh | 0.026484 | 0.026484 | 0.026484 | 0.0 | 0.16 Comm | 0.091439 | 0.091439 | 0.091439 | 0.0 | 0.56 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.2377 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139384 ave 139384 max 139384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139384 Ave neighs/atom = 1201.59 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 : 1184040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184040 -10.245972 -10.245972 -6.3458755 3.3858117 -4.0652525 -18.358186 -10.245972 0 1184100 -10.246145 -10.246145 -0.18556237 0.41339133 -1.1143823 0.14430387 -10.246145 0 1184200 -10.246147 -10.246147 -0.059890317 -0.12669473 0.010956406 -0.063932628 -10.246147 0 1184300 -10.246147 -10.246147 0.017991027 0.046955059 0.016382853 -0.0093648301 -10.246147 0 1184400 -10.246147 -10.246147 -0.007778867 0.019402874 -0.046593941 0.0038544661 -10.246147 0 1184500 -10.246147 -10.246147 0.011321258 0.013996462 0.0039203383 0.016046976 -10.246147 0 1184600 -10.246147 -10.246147 0.011645355 0.0027803832 0.0072010627 0.02495462 -10.246147 0 1184700 -10.246147 -10.246147 -0.0044794943 -0.0018697714 -0.0073258981 -0.0042428134 -10.246147 0 1184800 -10.246147 -10.246147 0.00015839647 0.00049832013 -0.00034668872 0.00032355801 -10.246147 0 1184900 -10.246147 -10.246147 -0.00015305709 -3.1095743e-05 -0.00050432635 7.6250827e-05 -10.246147 0 1185000 -10.246147 -10.246147 0.0001903855 0.00020537942 0.0001341203 0.00023165679 -10.246147 0 1185097 -10.246147 -10.246147 -2.4325834e-08 -7.9535345e-09 -6.9369759e-08 4.345792e-09 -10.246147 0 Loop time of 16.3297 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2459717389 -10.2461474796 -10.2461474796 Force two-norm initial, final = 0.0510802 3.50462e-08 Force max component initial, final = 0.048034 7.04374e-09 Final line search alpha, max atom move = 0.5 3.52187e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 97.74 Neigh | 0.037621 | 0.037621 | 0.037621 | 0.0 | 0.23 Comm | 0.092091 | 0.092091 | 0.092091 | 0.0 | 0.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.2379 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 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 : 1185097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185097 -10.249931 -10.249931 -7.3110873 4.1903872 -4.9917615 -21.131888 -10.249931 0 1185100 -10.249949 -10.249949 2.7100999 -7.8302935 4.6796456 11.280948 -10.249949 0 1185200 -10.250162 -10.250162 0.28185567 0.4091939 0.19501835 0.24135475 -10.250162 0 1185300 -10.250165 -10.250165 0.05855048 -0.059770607 0.045270555 0.19015149 -10.250165 0 1185400 -10.250167 -10.250167 -0.04128292 0.088752299 -0.050373666 -0.16222739 -10.250167 0 1185500 -10.250168 -10.250168 0.10148366 0.068445087 0.063184672 0.17282121 -10.250168 0 1185600 -10.250169 -10.250169 -0.010975127 0.0075147431 -0.0015617721 -0.038878353 -10.250169 0 1185700 -10.250169 -10.250169 -0.018478653 -0.0431216 -0.029745306 0.017430948 -10.250169 0 1185800 -10.250169 -10.250169 -0.003080822 -0.010567959 -0.022746579 0.024072073 -10.250169 0 1185900 -10.250169 -10.250169 -4.5516968e-05 4.9302329e-05 -0.00010379364 -8.2059596e-05 -10.250169 0 1186000 -10.250169 -10.250169 1.9734617e-05 -3.1039618e-05 2.0184443e-05 7.0059025e-05 -10.250169 0 1186100 -10.250169 -10.250169 -4.1687798e-08 -9.2687382e-08 2.5012088e-08 -5.7388098e-08 -10.250169 0 1186200 -10.250169 -10.250169 -6.3105142e-08 -1.4814285e-07 5.9240093e-08 -1.0041267e-07 -10.250169 0 1186294 -10.250169 -10.250169 -1.8973697e-09 -3.2812211e-09 1.017631e-09 -3.4285191e-09 -10.250169 0 Loop time of 18.501 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2499308457 -10.2501687335 -10.2501687335 Force two-norm initial, final = 0.0591143 1.46619e-11 Force max component initial, final = 0.0552774 8.96881e-12 Final line search alpha, max atom move = 1 8.96881e-12 Iterations, force evaluations = 1197 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.088 | 18.088 | 18.088 | 0.0 | 97.77 Neigh | 0.037957 | 0.037957 | 0.037957 | 0.0 | 0.21 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 0.56 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.2698 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139441 ave 139441 max 139441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139441 Ave neighs/atom = 1202.08 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 : 1186294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186294 -10.254231 -10.254231 -7.7919978 4.9174206 -5.851508 -22.441906 -10.254231 0 1186300 -10.254411 -10.254411 -4.3495844 -3.4412109 -4.2446912 -5.3628509 -10.254411 0 1186400 -10.254499 -10.254499 -0.14933972 -0.23661511 0.36447251 -0.57587655 -10.254499 0 1186500 -10.254501 -10.254501 0.12163494 0.36625182 0.099399791 -0.10074679 -10.254501 0 1186600 -10.254502 -10.254502 0.024605284 -0.022250066 0.29773929 -0.20167337 -10.254502 0 1186700 -10.254504 -10.254504 0.012910141 0.12094581 0.17380431 -0.2560197 -10.254504 0 1186800 -10.254504 -10.254504 0.0035002706 0.0026460354 0.0017380731 0.0061167034 -10.254504 0 1186900 -10.254504 -10.254504 0.00013226485 -0.0003995248 -0.00015014135 0.00094646068 -10.254504 0 1187000 -10.254504 -10.254504 -7.8813261e-08 -4.9180586e-08 -7.6553371e-08 -1.1070582e-07 -10.254504 0 Loop time of 10.952 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2542311623 -10.2545039898 -10.2545039898 Force two-norm initial, final = 0.0633495 1.09002e-08 Force max component initial, final = 0.0586873 2.47268e-09 Final line search alpha, max atom move = 0.5 1.23634e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 97.56 Neigh | 0.045131 | 0.045131 | 0.045131 | 0.0 | 0.41 Comm | 0.062589 | 0.062589 | 0.062589 | 0.0 | 0.57 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Other | | 0.1587 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139422 ave 139422 max 139422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139422 Ave neighs/atom = 1201.91 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 : 1187000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187000 -10.258415 -10.258415 -7.4404898 5.606842 -6.5097226 -21.418589 -10.258415 0 1187100 -10.258663 -10.258663 0.25614627 0.36258976 0.0034303773 0.40241867 -10.258663 0 1187200 -10.258665 -10.258665 0.26309153 0.23169927 0.48305545 0.074519886 -10.258665 0 1187300 -10.258666 -10.258666 0.20136035 0.077437893 0.36615469 0.16048847 -10.258666 0 1187400 -10.258666 -10.258666 0.036211968 0.029745707 -0.0026260538 0.081516251 -10.258666 0 1187500 -10.258666 -10.258666 -0.00068841622 -0.0016156205 0.00044838417 -0.00089801234 -10.258666 0 1187600 -10.258666 -10.258666 5.6495534e-06 1.8546031e-05 -1.6125682e-05 1.4528311e-05 -10.258666 0 1187633 -10.258666 -10.258666 1.9036573e-06 3.8673661e-06 3.9417461e-07 1.4494313e-06 -10.258666 0 Loop time of 9.81489 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2584147052 -10.2586664347 -10.2586664347 Force two-norm initial, final = 0.061614 1.52565e-08 Force max component initial, final = 0.0559944 1.01058e-08 Final line search alpha, max atom move = 1 1.01058e-08 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.586 | 9.586 | 9.586 | 0.0 | 97.67 Neigh | 0.029979 | 0.029979 | 0.029979 | 0.0 | 0.31 Comm | 0.055575 | 0.055575 | 0.055575 | 0.0 | 0.57 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.1425 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139435 ave 139435 max 139435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139435 Ave neighs/atom = 1202.03 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 : 1187633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187633 -10.261771 -10.261771 -5.8066578 6.2647999 -6.8146175 -16.870156 -10.261771 0 1187700 -10.261928 -10.261928 0.0359974 -0.00075168583 -0.082003388 0.19074727 -10.261928 0 1187800 -10.261931 -10.261931 0.040786962 0.01324619 0.0093223055 0.099792391 -10.261931 0 1187900 -10.261931 -10.261931 0.046536752 0.018451979 0.049435188 0.071723089 -10.261931 0 1188000 -10.261931 -10.261931 0.012701011 0.010875039 0.0055455685 0.021682427 -10.261931 0 1188100 -10.261931 -10.261931 -0.00051285141 0.0029410466 -0.0076156888 0.0031360879 -10.261931 0 1188200 -10.261931 -10.261931 0.00023229161 0.00011503318 0.00024862918 0.00033321249 -10.261931 0 1188279 -10.261931 -10.261931 -5.4739175e-10 9.3226614e-07 -1.3313085e-06 3.9740014e-07 -10.261931 0 Loop time of 9.98864 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2617706121 -10.2619306838 -10.2619306838 Force two-norm initial, final = 0.051276 1.21086e-08 Force max component initial, final = 0.0440911 3.47922e-09 Final line search alpha, max atom move = 0.5 1.73961e-09 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7558 | 9.7558 | 9.7558 | 0.0 | 97.67 Neigh | 0.030042 | 0.030042 | 0.030042 | 0.0 | 0.30 Comm | 0.056596 | 0.056596 | 0.056596 | 0.0 | 0.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.1454 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139305 ave 139305 max 139305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139305 Ave neighs/atom = 1200.91 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 : 1188279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188279 -10.263378 -10.263378 -2.6451365 6.6734233 -6.5980815 -8.0107514 -10.263378 0 1188300 -10.263416 -10.263416 0.053545329 -1.816566 0.064341041 1.912861 -10.263416 0 1188400 -10.263421 -10.263421 0.027205503 0.037405731 0.011778063 0.032432713 -10.263421 0 1188500 -10.263421 -10.263421 0.07876042 0.047611851 0.17883962 0.0098297846 -10.263421 0 1188600 -10.263421 -10.263421 0.0081015417 -0.0090698636 0.015247542 0.018126947 -10.263421 0 1188700 -10.263421 -10.263421 0.0045330011 0.016038864 -0.008588097 0.0061482365 -10.263421 0 1188800 -10.263421 -10.263421 -0.0044379735 -0.017032709 -0.00088550944 0.0046042982 -10.263421 0 1188900 -10.263421 -10.263421 -0.014306764 -0.011118774 -0.017648202 -0.014153314 -10.263421 0 1189000 -10.263421 -10.263421 6.0672367e-05 -0.00055208777 0.0007019776 3.2127275e-05 -10.263421 0 1189008 -10.263421 -10.263421 0.0006396731 0.0013365988 -0.0005111994 0.00109362 -10.263421 0 Loop time of 11.2512 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2633782365 -10.2634211525 -10.2634211525 Force two-norm initial, final = 0.032639 4.71291e-06 Force max component initial, final = 0.0209322 3.49154e-06 Final line search alpha, max atom move = 1 3.49154e-06 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 97.88 Neigh | 0.01132 | 0.01132 | 0.01132 | 0.0 | 0.10 Comm | 0.062671 | 0.062671 | 0.062671 | 0.0 | 0.56 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.01 Other | | 0.1637 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189008 -10.262393 -10.262393 2.0033262 6.5984646 -5.7232029 5.1347169 -10.262393 0 1189100 -10.262418 -10.262418 0.031885427 -0.14581431 0.42369121 -0.18222062 -10.262418 0 1189200 -10.262418 -10.262418 0.0097485837 -0.0091477357 0.045947464 -0.0075539768 -10.262418 0 1189300 -10.262418 -10.262418 0.0012427545 0.0015995083 0.001028062 0.0011006932 -10.262418 0 1189400 -10.262418 -10.262418 0.00040706195 0.00079325853 -0.00012101939 0.00054894671 -10.262418 0 1189500 -10.262418 -10.262418 -0.00010015364 -0.00037008114 0.00032413619 -0.00025451598 -10.262418 0 1189600 -10.262418 -10.262418 -0.00015204429 -2.1205024e-05 -0.00018333322 -0.00025159462 -10.262418 0 1189700 -10.262418 -10.262418 1.0603278e-05 -5.6324614e-05 1.4556033e-05 7.3578414e-05 -10.262418 0 1189739 -10.262418 -10.262418 -1.3219101e-08 5.1553742e-06 -6.1830507e-06 9.8801924e-07 -10.262418 0 Loop time of 11.2289 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2623934652 -10.2624179021 -10.2624179021 Force two-norm initial, final = 0.026767 2.72846e-08 Force max component initial, final = 0.0172403 1.61583e-08 Final line search alpha, max atom move = 0.5 8.07914e-09 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 97.95 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.03 Comm | 0.062158 | 0.062158 | 0.062158 | 0.0 | 0.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.01 Other | | 0.1637 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189739 -10.258549 -10.258549 7.3266526 5.8975397 -4.281557 20.363975 -10.258549 0 1189800 -10.258752 -10.258752 0.52090797 1.2143924 0.22900897 0.1193225 -10.258752 0 1189900 -10.258755 -10.258755 0.31095063 0.12057744 0.52985554 0.28241891 -10.258755 0 1190000 -10.258757 -10.258757 0.21606898 0.055694735 0.52306864 0.069443562 -10.258757 0 1190100 -10.258759 -10.258759 0.14846931 0.14521663 0.16597106 0.13422024 -10.258759 0 1190200 -10.258759 -10.258759 0.044903929 0.013316917 -0.04602582 0.16742069 -10.258759 0 1190300 -10.25876 -10.25876 -0.029508798 -0.00044993281 0.001400627 -0.089477089 -10.25876 0 1190400 -10.25876 -10.25876 0.0056623921 -0.014562035 -0.0060661445 0.037615356 -10.25876 0 1190500 -10.25876 -10.25876 -0.0079684071 -0.006314879 -0.0051276027 -0.01246274 -10.25876 0 1190600 -10.25876 -10.25876 -0.0040005318 -0.0012135405 -0.010754612 -3.3443077e-05 -10.25876 0 1190700 -10.25876 -10.25876 0.0019727761 0.0012528158 -0.0026680506 0.0073335629 -10.25876 0 1190796 -10.25876 -10.25876 -2.2545436e-06 -2.1744906e-06 -1.8712786e-06 -2.7178615e-06 -10.25876 0 Loop time of 16.2728 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2585493711 -10.2587596393 -10.2587596393 Force two-norm initial, final = 0.0578519 2.00504e-07 Force max component initial, final = 0.0532098 4.42639e-08 Final line search alpha, max atom move = 0.5 2.2132e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 97.89 Neigh | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.09 Comm | 0.090354 | 0.090354 | 0.090354 | 0.0 | 0.56 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.2366 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139342 ave 139342 max 139342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139342 Ave neighs/atom = 1201.22 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 : 1190796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190796 -10.252433 -10.252433 11.924976 4.4549895 -2.6938263 34.013763 -10.252433 0 1190800 -10.252516 -10.252516 -17.389491 -30.483441 -31.744956 10.059923 -10.252516 0 1190900 -10.252955 -10.252955 -0.10027114 -0.54178662 0.49305281 -0.25207963 -10.252955 0 1191000 -10.252968 -10.252968 0.043786975 0.23103775 -0.20285206 0.10317523 -10.252968 0 1191100 -10.252968 -10.252968 -0.049746711 -0.034629055 -0.011028934 -0.10358214 -10.252968 0 1191200 -10.252968 -10.252968 0.044565814 0.094758739 0.025162016 0.013776686 -10.252968 0 1191300 -10.252968 -10.252968 0.0021358756 0.00062354789 0.0012876212 0.0044964576 -10.252968 0 1191400 -10.252968 -10.252968 0.0064977286 0.019117001 0.0042760859 -0.0038999008 -10.252968 0 1191500 -10.252968 -10.252968 0.00025151888 -0.0075970084 0.0038490202 0.0045025448 -10.252968 0 1191600 -10.252968 -10.252968 -0.00011280375 -0.00024190585 0.00015920324 -0.00025570864 -10.252968 0 1191700 -10.252968 -10.252968 -7.1445227e-07 -3.5472495e-06 -6.4626614e-08 1.4685193e-06 -10.252968 0 1191800 -10.252968 -10.252968 -8.6702687e-07 2.3580173e-06 -2.1160218e-06 -2.8430761e-06 -10.252968 0 1191900 -10.252968 -10.252968 -3.1807128e-08 -5.0138971e-08 -5.0098523e-08 4.8161112e-09 -10.252968 0 1191980 -10.252968 -10.252968 1.2486306e-09 1.6820841e-09 2.2262535e-09 -1.6244586e-10 -10.252968 0 Loop time of 18.2574 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2524330611 -10.252968347 -10.252968347 Force two-norm initial, final = 0.0921661 8.96018e-12 Force max component initial, final = 0.0888973 5.82096e-12 Final line search alpha, max atom move = 1 5.82096e-12 Iterations, force evaluations = 1184 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.839 | 17.839 | 17.839 | 0.0 | 97.71 Neigh | 0.048714 | 0.048714 | 0.048714 | 0.0 | 0.27 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.56 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.2652 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139245 ave 139245 max 139245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139245 Ave neighs/atom = 1200.39 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 : 1191980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191980 -10.245125 -10.245125 14.87572 2.668367 -1.2736391 43.232432 -10.245125 0 1192000 -10.245833 -10.245833 -7.9313118 -4.1648033 -16.104121 -3.5250105 -10.245833 0 1192100 -10.245937 -10.245937 -0.21318976 -0.055877074 -0.41444917 -0.16924303 -10.245937 0 1192200 -10.245942 -10.245942 0.094435581 0.010207284 0.18255952 0.090539937 -10.245942 0 1192300 -10.245942 -10.245942 -0.059910861 -0.057023745 -0.092999873 -0.029708966 -10.245942 0 1192400 -10.245942 -10.245942 -0.024377646 -0.02353674 -0.013551605 -0.036044592 -10.245942 0 1192500 -10.245942 -10.245942 -1.4016002e-05 -6.1657062e-05 -9.8063176e-06 2.9415373e-05 -10.245942 0 1192600 -10.245942 -10.245942 -4.1564955e-05 7.6347995e-05 -0.00018176956 -1.9273304e-05 -10.245942 0 1192700 -10.245942 -10.245942 -5.7144732e-05 -6.1499421e-05 -5.8289085e-05 -5.1645692e-05 -10.245942 0 1192800 -10.245942 -10.245942 -1.9529163e-07 -2.9987178e-07 -2.8084903e-07 -5.1540812e-09 -10.245942 0 1192900 -10.245942 -10.245942 -2.2092939e-09 -1.2424897e-08 -1.237514e-08 1.8172155e-08 -10.245942 0 1193000 -10.245942 -10.245942 1.5347573e-09 8.462257e-10 4.7228559e-10 3.2857605e-09 -10.245942 0 1193045 -10.245942 -10.245942 2.6042199e-10 2.8694299e-10 1.4110738e-10 3.532156e-10 -10.245942 0 Loop time of 16.4163 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2451245601 -10.2459420475 -10.2459420475 Force two-norm initial, final = 0.116075 2.19554e-12 Force max component initial, final = 0.113035 9.23431e-13 Final line search alpha, max atom move = 0.5 4.61716e-13 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.026 | 16.026 | 16.026 | 0.0 | 97.62 Neigh | 0.05626 | 0.05626 | 0.05626 | 0.0 | 0.34 Comm | 0.093667 | 0.093667 | 0.093667 | 0.0 | 0.57 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.01 Other | | 0.2388 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 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 : 1193045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193045 -10.237602 -10.237602 15.940443 0.88213166 -0.30364655 47.242844 -10.237602 0 1193100 -10.238519 -10.238519 0.052590422 -0.061567398 -0.10207195 0.32141061 -10.238519 0 1193200 -10.238543 -10.238543 0.022554564 0.22250151 0.074024301 -0.22886212 -10.238543 0 1193300 -10.238543 -10.238543 -0.073410922 -0.10000101 -0.017061372 -0.10317039 -10.238543 0 1193400 -10.238543 -10.238543 0.0033051967 -0.0048339106 0.037616337 -0.022866837 -10.238543 0 1193500 -10.238543 -10.238543 -0.036049608 -0.060361079 -0.028709781 -0.019077965 -10.238543 0 1193600 -10.238543 -10.238543 0.00014088928 0.00010019248 7.239193e-05 0.00025008344 -10.238543 0 1193700 -10.238543 -10.238543 -2.6064355e-07 2.6400323e-07 2.9559665e-07 -1.3415305e-06 -10.238543 0 1193751 -10.238543 -10.238543 1.675941e-09 1.9131884e-07 -1.8632886e-07 3.785023e-11 -10.238543 0 Loop time of 10.8847 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2376019332 -10.2385430914 -10.2385430914 Force two-norm initial, final = 0.126557 1.92694e-09 Force max component initial, final = 0.123582 5.00804e-10 Final line search alpha, max atom move = 0.5 2.50402e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 97.58 Neigh | 0.042416 | 0.042416 | 0.042416 | 0.0 | 0.39 Comm | 0.062198 | 0.062198 | 0.062198 | 0.0 | 0.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.158 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139013 ave 139013 max 139013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139013 Ave neighs/atom = 1198.39 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 : 1193751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193751 -10.230472 -10.230472 15.611316 -0.50699955 0.28599338 47.054954 -10.230472 0 1193800 -10.231347 -10.231347 -0.25341933 -0.45284196 -0.36499241 0.057576386 -10.231347 0 1193900 -10.231384 -10.231384 -0.080905412 -0.20879675 -0.1178329 0.083913418 -10.231384 0 1194000 -10.231384 -10.231384 0.0052050273 0.070196803 0.068968827 -0.12355055 -10.231384 0 1194100 -10.231385 -10.231385 0.012024418 0.13356572 -0.0085186893 -0.088973775 -10.231385 0 1194200 -10.231386 -10.231386 -0.011254505 -0.020040303 0.0028470179 -0.01657023 -10.231386 0 1194300 -10.231386 -10.231386 -0.0038472691 0.0073863512 -0.015961861 -0.0029662978 -10.231386 0 1194400 -10.231386 -10.231386 0.0013403928 0.0061815415 0.002223058 -0.0043834212 -10.231386 0 1194457 -10.231386 -10.231386 0.0005630055 0.00055239337 0.00054026064 0.00059636248 -10.231386 0 Loop time of 10.9344 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2304719899 -10.2313857524 -10.2313857524 Force two-norm initial, final = 0.126018 2.57994e-06 Force max component initial, final = 0.123158 1.56079e-06 Final line search alpha, max atom move = 1 1.56079e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.43 Neigh | 0.057898 | 0.057898 | 0.057898 | 0.0 | 0.53 Comm | 0.063117 | 0.063117 | 0.063117 | 0.0 | 0.58 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1591 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 1194457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194457 -10.224036 -10.224036 14.403548 -1.4464896 0.58333214 44.073802 -10.224036 0 1194500 -10.224804 -10.224804 -0.33066033 -0.27828555 -1.9653436 1.2516482 -10.224804 0 1194600 -10.22483 -10.22483 -0.010428481 0.10243692 -0.0067563714 -0.12696599 -10.22483 0 1194700 -10.22483 -10.22483 0.003448831 0.0028329546 0.0056569576 0.0018565808 -10.22483 0 1194800 -10.22483 -10.22483 -0.00022017672 -0.00038726 -0.00026962226 -3.6478936e-06 -10.22483 0 1194875 -10.22483 -10.22483 -3.6162837e-06 -0.00015742006 8.4901078e-05 6.1670131e-05 -10.22483 0 Loop time of 6.42908 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2240359413 -10.2248298133 -10.2248298133 Force two-norm initial, final = 0.118084 5.78151e-07 Force max component initial, final = 0.11542 4.12508e-07 Final line search alpha, max atom move = 1 4.12508e-07 Iterations, force evaluations = 418 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2564 | 6.2564 | 6.2564 | 0.0 | 97.31 Neigh | 0.041206 | 0.041206 | 0.041206 | 0.0 | 0.64 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.59 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Other | | 0.0933 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138897 ave 138897 max 138897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138897 Ave neighs/atom = 1197.39 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 : 1194875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194875 -10.226592 -10.226592 -3.5161492 -0.81431586 1.0788827 -10.813014 -10.226592 0 1194900 -10.226641 -10.226641 -0.37525621 -0.37989918 0.1519272 -0.89779666 -10.226641 0 1195000 -10.226649 -10.226649 -0.086994022 0.05500829 -0.28588169 -0.030108668 -10.226649 0 1195100 -10.226649 -10.226649 -0.00042821528 -0.012521582 0.010435833 0.0008011035 -10.226649 0 1195200 -10.226649 -10.226649 0.0010419385 0.0085019992 -0.0088551924 0.0034790087 -10.226649 0 1195300 -10.226649 -10.226649 0.00047333298 0.00018031472 -0.00025006888 0.0014897531 -10.226649 0 1195400 -10.226649 -10.226649 0.00064934201 2.2180036e-05 -0.00027558607 0.0022014321 -10.226649 0 1195500 -10.226649 -10.226649 0.00027782603 -0.00011505383 0.00015347719 0.00079505473 -10.226649 0 1195581 -10.226649 -10.226649 -4.8985302e-09 -2.624447e-07 3.136936e-07 -6.5944484e-08 -10.226649 0 Loop time of 10.8892 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2265922049 -10.2266487761 -10.2266487761 Force two-norm initial, final = 0.0291666 2.84269e-08 Force max component initial, final = 0.0283321 5.84731e-09 Final line search alpha, max atom move = 0.5 2.92365e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.654 | 10.654 | 10.654 | 0.0 | 97.84 Neigh | 0.015023 | 0.015023 | 0.015023 | 0.0 | 0.14 Comm | 0.0607 | 0.0607 | 0.0607 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Other | | 0.1588 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138953 ave 138953 max 138953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138953 Ave neighs/atom = 1197.87 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 : 1195581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195581 -10.220251 -10.220251 12.640878 -2.1302151 0.95980605 39.093043 -10.220251 0 1195600 -10.220801 -10.220801 -1.370415 -1.8501236 -5.5033643 3.2422428 -10.220801 0 1195700 -10.220878 -10.220878 0.48557641 0.39753946 0.75951928 0.29967049 -10.220878 0 1195800 -10.220878 -10.220878 -0.0817979 0.02695593 -0.19792354 -0.074426086 -10.220878 0 1195900 -10.220879 -10.220879 0.0055056208 0.014595368 0.021903166 -0.019981671 -10.220879 0 1196000 -10.220879 -10.220879 0.0019408558 0.0020841708 0.0041884553 -0.0004500587 -10.220879 0 1196100 -10.220879 -10.220879 -0.0013037189 -0.0044849771 -0.003616221 0.0041900413 -10.220879 0 1196200 -10.220879 -10.220879 -4.1623971e-05 2.5852915e-06 1.3414889e-05 -0.00014087209 -10.220879 0 1196287 -10.220879 -10.220879 -5.3360097e-09 4.2545947e-07 3.4729789e-07 -7.8876539e-07 -10.220879 0 Loop time of 10.9309 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2202510635 -10.220878632 -10.220878632 Force two-norm initial, final = 0.104852 1.08693e-08 Force max component initial, final = 0.102416 3.0527e-09 Final line search alpha, max atom move = 0.5 1.52635e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 97.66 Neigh | 0.033871 | 0.033871 | 0.033871 | 0.0 | 0.31 Comm | 0.062265 | 0.062265 | 0.062265 | 0.0 | 0.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.1591 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 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 : 1196287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196287 -10.215445 -10.215445 10.881459 -2.2749852 0.9162294 34.003132 -10.215445 0 1196300 -10.215828 -10.215828 -1.2648456 -1.6083459 -0.92592604 -1.2602649 -10.215828 0 1196400 -10.215921 -10.215921 0.10267873 0.10191238 0.074191867 0.13193195 -10.215921 0 1196500 -10.215922 -10.215922 0.01796082 0.014222283 0.033292207 0.0063679705 -10.215922 0 1196600 -10.215922 -10.215922 0.024605233 -0.020157606 0.059199966 0.03477334 -10.215922 0 1196700 -10.215922 -10.215922 0.0086281742 -0.0031840233 -0.010188888 0.039257434 -10.215922 0 1196800 -10.215922 -10.215922 -0.0024433076 0.012872227 -0.003202313 -0.016999837 -10.215922 0 1196900 -10.215922 -10.215922 8.3832758e-05 -0.0023669229 0.00052841901 0.0020900022 -10.215922 0 1197000 -10.215922 -10.215922 0.000103096 0.00029266337 0.00013618145 -0.00011955682 -10.215922 0 1197010 -10.215922 -10.215922 -1.8585853e-06 2.0409741e-05 -1.4481175e-05 -1.1504321e-05 -10.215922 0 Loop time of 11.1776 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2154451658 -10.2159217729 -10.2159217729 Force two-norm initial, final = 0.0912683 2.79193e-07 Force max component initial, final = 0.0891243 6.96904e-08 Final line search alpha, max atom move = 0.5 3.48452e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 97.74 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 0.24 Comm | 0.062835 | 0.062835 | 0.062835 | 0.0 | 0.56 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.1625 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139001 ave 139001 max 139001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139001 Ave neighs/atom = 1198.28 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 : 1197010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197010 -10.211462 -10.211462 9.0316976 -2.2204794 0.801628 28.513944 -10.211462 0 1197100 -10.211796 -10.211796 -0.014342384 -0.47356153 0.57922305 -0.14868867 -10.211796 0 1197200 -10.211799 -10.211799 -0.095604716 0.11006169 -0.12820799 -0.26866785 -10.211799 0 1197300 -10.2118 -10.2118 0.069779936 0.12637437 0.076124045 0.006841394 -10.2118 0 1197400 -10.2118 -10.2118 -0.0017627915 0.00078679074 0.0072375825 -0.013312748 -10.2118 0 1197500 -10.2118 -10.2118 -0.00067416385 -0.00036951637 -0.0033571684 0.0017041933 -10.2118 0 1197600 -10.2118 -10.2118 -4.545015e-07 9.1504993e-06 1.5794766e-06 -1.209348e-05 -10.2118 0 1197700 -10.2118 -10.2118 3.1170626e-07 -2.058111e-06 7.7150335e-07 2.2217264e-06 -10.2118 0 1197716 -10.2118 -10.2118 5.7744029e-11 -1.4942825e-09 7.7981223e-10 8.8770231e-10 -10.2118 0 Loop time of 10.9209 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2114617806 -10.2117998537 -10.2117998537 Force two-norm initial, final = 0.0765948 4.85884e-10 Force max component initial, final = 0.0747692 1.25471e-10 Final line search alpha, max atom move = 0.5 6.27353e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.69 Neigh | 0.031254 | 0.031254 | 0.031254 | 0.0 | 0.29 Comm | 0.061604 | 0.061604 | 0.061604 | 0.0 | 0.56 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139031 ave 139031 max 139031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139031 Ave neighs/atom = 1198.54 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 : 1197716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197716 -10.208278 -10.208278 7.2136211 -1.9555379 0.66214108 22.93426 -10.208278 0 1197800 -10.208494 -10.208494 -0.472255 -0.52020787 -0.11133608 -0.78522106 -10.208494 0 1197900 -10.208498 -10.208498 -0.069297224 0.079354071 -0.20824721 -0.078998535 -10.208498 0 1198000 -10.208499 -10.208499 -0.14161897 -0.21112517 -0.20862429 -0.0051074657 -10.208499 0 1198100 -10.2085 -10.2085 0.070753603 -0.023472349 0.26328359 -0.027550435 -10.2085 0 1198200 -10.2085 -10.2085 0.0079923106 -0.0012105331 0.024437984 0.00074948062 -10.2085 0 1198300 -10.2085 -10.2085 0.00097864577 0.0073074374 -0.0055657166 0.0011942165 -10.2085 0 1198400 -10.2085 -10.2085 -0.00044235452 -0.0030207292 0.0013396805 0.00035398508 -10.2085 0 1198409 -10.2085 -10.2085 -0.00054367435 -0.00086354704 -0.00022116593 -0.00054631007 -10.2085 0 Loop time of 10.7048 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2082784247 -10.2084997222 -10.2084997222 Force two-norm initial, final = 0.0616448 3.37886e-06 Force max component initial, final = 0.0601606 2.266e-06 Final line search alpha, max atom move = 1 2.266e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 97.73 Neigh | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.24 Comm | 0.060375 | 0.060375 | 0.060375 | 0.0 | 0.56 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.1556 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 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 : 1198409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198409 -10.205865 -10.205865 5.4440674 -1.6052987 0.50718244 17.430318 -10.205865 0 1198500 -10.205994 -10.205994 -0.2608087 -0.50629022 -0.18368241 -0.092453456 -10.205994 0 1198600 -10.205994 -10.205994 -0.016588695 -0.0029818488 -0.0022555843 -0.044528653 -10.205994 0 1198700 -10.205994 -10.205994 -0.01602978 -0.046537867 -0.025835264 0.024283793 -10.205994 0 1198800 -10.205994 -10.205994 -0.0035090029 -0.036207021 0.041287452 -0.01560744 -10.205994 0 1198900 -10.205994 -10.205994 -0.010074447 -0.022775295 -0.00042388915 -0.0070241575 -10.205994 0 1199000 -10.205994 -10.205994 0.021846016 0.018427708 0.014189099 0.032921243 -10.205994 0 1199100 -10.205994 -10.205994 -0.001585727 0.0095668093 0.00055887549 -0.014882866 -10.205994 0 1199200 -10.205994 -10.205994 -0.00044990379 -1.1596528e-05 -0.00061579258 -0.00072232226 -10.205994 0 1199300 -10.205994 -10.205994 6.1877324e-05 3.4350303e-05 8.2624468e-05 6.8657202e-05 -10.205994 0 1199400 -10.205994 -10.205994 -3.8025124e-05 -3.4490801e-05 -5.0547956e-05 -2.9036616e-05 -10.205994 0 1199466 -10.205994 -10.205994 1.6964538e-09 -4.2905035e-08 1.3823211e-08 3.4171186e-08 -10.205994 0 Loop time of 16.3027 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2058645312 -10.2059943388 -10.2059943388 Force two-norm initial, final = 0.0468805 7.49859e-09 Force max component initial, final = 0.0457368 1.86318e-09 Final line search alpha, max atom move = 0.5 9.31588e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 97.79 Neigh | 0.030087 | 0.030087 | 0.030087 | 0.0 | 0.18 Comm | 0.091469 | 0.091469 | 0.091469 | 0.0 | 0.56 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.2374 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 1199466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199466 -10.204193 -10.204193 3.7636212 -1.131795 0.35731166 12.065347 -10.204193 0 1199500 -10.204253 -10.204253 -0.020008075 0.19128204 0.14789763 -0.39920389 -10.204253 0 1199600 -10.204256 -10.204256 0.019466547 0.0076440036 -0.0027111637 0.053466802 -10.204256 0 1199700 -10.204256 -10.204256 0.036538001 0.0093899682 0.02573259 0.074491444 -10.204256 0 1199800 -10.204256 -10.204256 0.02397357 0.010738874 0.019456498 0.041725337 -10.204256 0 1199900 -10.204256 -10.204256 0.0012228183 0.001690798 0.0017126295 0.00026502742 -10.204256 0 1200000 -10.204256 -10.204256 0.00036887016 0.00027981858 0.00027133849 0.00055545342 -10.204256 0 1200100 -10.204256 -10.204256 0.00018569521 0.00021199158 0.0001613318 0.00018376224 -10.204256 0 1200200 -10.204256 -10.204256 -0.00021942463 -0.00033586244 -9.9227995e-05 -0.00022318344 -10.204256 0 1200288 -10.204256 -10.204256 -4.5194192e-06 -2.1116614e-05 1.1687794e-05 -4.1294378e-06 -10.204256 0 Loop time of 12.6772 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2041928498 -10.204256361 -10.204256361 Force two-norm initial, final = 0.0324607 6.77268e-08 Force max component initial, final = 0.0316667 5.54327e-08 Final line search alpha, max atom move = 1 5.54327e-08 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 97.89 Neigh | 0.011451 | 0.011451 | 0.011451 | 0.0 | 0.09 Comm | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.55 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Other | | 0.1848 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 1197.41 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 : 1200288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200288 -10.203241 -10.203241 2.1213388 -0.66043372 0.19060091 6.8338493 -10.203241 0 1200300 -10.203258 -10.203258 -0.0433411 -0.19789355 -0.023433471 0.09130372 -10.203258 0 1200400 -10.203263 -10.203263 -0.019527519 -0.031471389 -0.021235135 -0.0058760313 -10.203263 0 1200500 -10.203263 -10.203263 0.00011116157 0.00015421061 -0.00080198065 0.00098125476 -10.203263 0 1200600 -10.203263 -10.203263 -0.00024915329 -0.00030825498 -0.0015659575 0.0011267526 -10.203263 0 1200643 -10.203263 -10.203263 -1.6377799e-07 -1.9641661e-06 4.7910096e-06 -3.3181775e-06 -10.203263 0 Loop time of 5.4645 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2032412634 -10.2032626311 -10.2032626311 Force two-norm initial, final = 0.0184022 3.11588e-07 Force max component initial, final = 0.0179391 7.72139e-08 Final line search alpha, max atom move = 0.5 3.86069e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3429 | 5.3429 | 5.3429 | 0.0 | 97.77 Neigh | 0.011247 | 0.011247 | 0.011247 | 0.0 | 0.21 Comm | 0.030637 | 0.030637 | 0.030637 | 0.0 | 0.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Other | | 0.07928 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138871 ave 138871 max 138871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138871 Ave neighs/atom = 1197.16 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 : 1200643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200643 -10.202997 -10.202997 0.54785917 -0.17146935 0.032588959 1.7824579 -10.202997 0 1200700 -10.203 -10.203 -0.068805151 -0.070745391 -0.10772112 -0.027948943 -10.203 0 1200800 -10.203 -10.203 -0.011292658 -0.052905384 0.063019719 -0.043992309 -10.203 0 1200900 -10.203 -10.203 -0.0030870208 -0.0050048473 -0.00097514996 -0.003281065 -10.203 0 1201000 -10.203 -10.203 -6.8779479e-06 0.00037549255 -0.00033070432 -6.5422075e-05 -10.203 0 1201100 -10.203 -10.203 0.0029555453 0.0044605147 0.0039684983 0.00043762276 -10.203 0 1201200 -10.203 -10.203 0.0038772123 0.006325062 0.0066426371 -0.0013360622 -10.203 0 1201300 -10.203 -10.203 3.7002018e-05 6.8982459e-05 7.8964462e-05 -3.6940868e-05 -10.203 0 1201347 -10.203 -10.203 -5.119813e-06 -2.0113151e-06 -2.123161e-06 -1.1224963e-05 -10.203 0 Loop time of 10.8725 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2029974608 -10.2029997626 -10.2029997626 Force two-norm initial, final = 0.00485213 5.39392e-08 Force max component initial, final = 0.00467947 2.94688e-08 Final line search alpha, max atom move = 0.5 1.47344e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06 | 0.06 | 0.06 | 0.0 | 0.55 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.01 Other | | 0.1587 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201347 -10.203458 -10.203458 -0.95042123 0.33255708 -0.098597762 -3.085223 -10.203458 0 1201400 -10.203463 -10.203463 -0.21424881 -0.24011197 -0.2899536 -0.11268086 -10.203463 0 1201500 -10.203464 -10.203464 0.13133959 0.12611846 0.029741031 0.23815927 -10.203464 0 1201600 -10.203464 -10.203464 0.020385129 -0.0088035018 0.076556473 -0.0065975856 -10.203464 0 1201700 -10.203464 -10.203464 0.0022664079 0.010094497 0.013629089 -0.016924362 -10.203464 0 1201800 -10.203464 -10.203464 -0.0008878359 -0.00096859727 -0.0013310668 -0.00036384364 -10.203464 0 1201900 -10.203464 -10.203464 -0.00040931419 -0.00048136325 -0.00039847995 -0.00034809937 -10.203464 0 1201955 -10.203464 -10.203464 -3.5750596e-06 -2.7786063e-06 -2.6295758e-06 -5.3169965e-06 -10.203464 0 Loop time of 9.36251 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2034583911 -10.2034636246 -10.2034636246 Force two-norm initial, final = 0.00834344 2.05043e-08 Force max component initial, final = 0.00809982 1.3959e-08 Final line search alpha, max atom move = 1 1.3959e-08 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1701 | 9.1701 | 9.1701 | 0.0 | 97.94 Neigh | 0.003756 | 0.003756 | 0.003756 | 0.0 | 0.04 Comm | 0.051649 | 0.051649 | 0.051649 | 0.0 | 0.55 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1362 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138765 ave 138765 max 138765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138765 Ave neighs/atom = 1196.25 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 : 1201955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201955 -10.204631 -10.204631 -2.445183 0.77716139 -0.23953647 -7.8731739 -10.204631 0 1202000 -10.204659 -10.204659 -0.2446623 -0.16945114 -0.23715541 -0.32738035 -10.204659 0 1202100 -10.204661 -10.204661 0.1331747 0.19173302 -0.026623387 0.23441446 -10.204661 0 1202200 -10.204661 -10.204661 0.036706003 0.11058639 0.047561078 -0.048029455 -10.204661 0 1202300 -10.204661 -10.204661 -0.016083855 -0.026506937 0.013849882 -0.03559451 -10.204661 0 1202400 -10.204661 -10.204661 0.0038432247 0.0074943105 -0.018556541 0.022591905 -10.204661 0 1202500 -10.204661 -10.204661 0.00025960346 9.7945205e-05 -0.0016145124 0.0022953776 -10.204661 0 1202600 -10.204661 -10.204661 -2.8160387e-05 -4.8886918e-05 -0.00067767971 0.00064208547 -10.204661 0 1202664 -10.204661 -10.204661 1.0601215e-06 4.5261763e-05 -5.1062655e-05 8.9812564e-06 -10.204661 0 Loop time of 10.9264 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2046312792 -10.2046609241 -10.2046609241 Force two-norm initial, final = 0.0212007 4.62223e-07 Force max component initial, final = 0.020669 1.34038e-07 Final line search alpha, max atom move = 0.5 6.70189e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 97.88 Neigh | 0.01127 | 0.01127 | 0.01127 | 0.0 | 0.10 Comm | 0.060779 | 0.060779 | 0.060779 | 0.0 | 0.56 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.01 Other | | 0.1591 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 1196.42 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202664 -10.206533 -10.206533 -3.9460824 1.1742181 -0.39462734 -12.617838 -10.206533 0 1202700 -10.206605 -10.206605 0.055769134 -0.19691499 -0.050257269 0.41447966 -10.206605 0 1202800 -10.206608 -10.206608 0.11548957 0.14896393 0.028072655 0.16943213 -10.206608 0 1202900 -10.206608 -10.206608 -0.086958355 -0.15663767 -0.17487178 0.070634384 -10.206608 0 1203000 -10.206608 -10.206608 0.011568694 -0.020633731 -0.0046835738 0.060023386 -10.206608 0 1203100 -10.206608 -10.206608 0.0010595963 -0.00032741858 0.0013460572 0.0021601504 -10.206608 0 1203200 -10.206608 -10.206608 -1.8963348e-06 -4.5807947e-05 3.7446172e-05 2.6727701e-06 -10.206608 0 1203230 -10.206608 -10.206608 4.1326498e-05 -4.4828462e-05 9.4254115e-05 7.455384e-05 -10.206608 0 Loop time of 8.73493 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2065326011 -10.2066081788 -10.2066081788 Force two-norm initial, final = 0.0339408 4.17005e-07 Force max component initial, final = 0.033121 2.47369e-07 Final line search alpha, max atom move = 1 2.47369e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5391 | 8.5391 | 8.5391 | 0.0 | 97.76 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 0.22 Comm | 0.049285 | 0.049285 | 0.049285 | 0.0 | 0.56 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.01 Other | | 0.127 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 1196.87 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 : 1203230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203230 -10.209187 -10.209187 -5.3634304 1.5496679 -0.51148153 -17.128478 -10.209187 0 1203300 -10.209322 -10.209322 0.74009567 1.0128157 0.56187483 0.6455965 -10.209322 0 1203400 -10.209327 -10.209327 -0.33852935 -0.41287671 -0.12130344 -0.4814079 -10.209327 0 1203500 -10.209328 -10.209328 0.0729304 0.094316574 0.18926583 -0.064791206 -10.209328 0 1203600 -10.20933 -10.20933 0.035883821 0.014946194 0.11852006 -0.025814795 -10.20933 0 1203700 -10.20933 -10.20933 0.0079026277 0.037655621 -0.042797342 0.028849604 -10.20933 0 1203800 -10.20933 -10.20933 0.00033986993 -0.002055452 0.0049449684 -0.0018699066 -10.20933 0 1203900 -10.20933 -10.20933 -4.428545e-05 -1.5248837e-05 -0.00018236094 6.4753426e-05 -10.20933 0 1203936 -10.20933 -10.20933 -1.7241066e-07 2.3354652e-07 -3.4306361e-07 -4.0771489e-07 -10.20933 0 Loop time of 10.8942 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.20918727 -10.2093297165 -10.2093297165 Force two-norm initial, final = 0.0460649 1.20684e-07 Force max component initial, final = 0.0449528 2.66296e-08 Final line search alpha, max atom move = 0.5 1.33148e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 97.77 Neigh | 0.022898 | 0.022898 | 0.022898 | 0.0 | 0.21 Comm | 0.061251 | 0.061251 | 0.061251 | 0.0 | 0.56 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 1196.71 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 : 1203936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203936 -10.212623 -10.212623 -6.8387256 1.7505958 -0.62985152 -21.636921 -10.212623 0 1204000 -10.212847 -10.212847 0.5710806 1.7226477 1.1580254 -1.1674313 -10.212847 0 1204100 -10.212854 -10.212854 0.02947604 0.078042998 -0.046295576 0.056680698 -10.212854 0 1204200 -10.212854 -10.212854 0.036208207 0.016215167 0.0053401862 0.087069267 -10.212854 0 1204300 -10.212854 -10.212854 -0.0070083839 0.0043118978 -0.01335501 -0.01198204 -10.212854 0 1204400 -10.212854 -10.212854 -0.0010397512 -0.0064635428 0.003439952 -9.5662892e-05 -10.212854 0 1204500 -10.212854 -10.212854 -0.0038602924 0.0017495179 -0.010256728 -0.0030736676 -10.212854 0 1204600 -10.212854 -10.212854 -0.00052613639 -0.002139022 0.0026590909 -0.0020984781 -10.212854 0 1204700 -10.212854 -10.212854 0.00094022556 -3.5402127e-05 0.0019811851 0.0008748937 -10.212854 0 1204800 -10.212854 -10.212854 0.00013004215 4.7214658e-05 0.00021013926 0.00013277252 -10.212854 0 1204900 -10.212854 -10.212854 3.561351e-05 5.8279983e-05 1.1302631e-05 3.7257915e-05 -10.212854 0 1204991 -10.212854 -10.212854 8.0765947e-06 2.6688498e-05 -1.1620504e-05 9.1617897e-06 -10.212854 0 Loop time of 16.3328 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.212623171 -10.2128539037 -10.2128539037 Force two-norm initial, final = 0.0581342 9.97923e-08 Force max component initial, final = 0.0567704 6.99994e-08 Final line search alpha, max atom move = 0.5 3.49997e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.96 | 15.96 | 15.96 | 0.0 | 97.72 Neigh | 0.04165 | 0.04165 | 0.04165 | 0.0 | 0.26 Comm | 0.092312 | 0.092312 | 0.092312 | 0.0 | 0.57 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.2369 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138964 ave 138964 max 138964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138964 Ave neighs/atom = 1197.97 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 : 1204991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204991 -10.216868 -10.216868 -8.2430235 1.8671323 -0.72787953 -25.868323 -10.216868 0 1205000 -10.217123 -10.217123 -12.013111 -6.5399206 -9.0305009 -20.468912 -10.217123 0 1205100 -10.217203 -10.217203 -0.47499848 -1.1296685 -0.77667793 0.48135098 -10.217203 0 1205200 -10.217205 -10.217205 -0.16079195 -0.24037913 -0.20802085 -0.033975862 -10.217205 0 1205300 -10.217205 -10.217205 -0.071891006 -0.022112387 -0.0045609125 -0.18899972 -10.217205 0 1205400 -10.217205 -10.217205 0.079236515 0.10152532 0.2431274 -0.10694317 -10.217205 0 1205500 -10.217205 -10.217205 -0.010235475 0.029944633 -0.07980026 0.019149202 -10.217205 0 1205600 -10.217205 -10.217205 0.00056902366 0.0043585358 0.0034427694 -0.0060942342 -10.217205 0 1205700 -10.217205 -10.217205 -0.00065455097 0.0042255128 -0.005188108 -0.0010010578 -10.217205 0 1205800 -10.217205 -10.217205 -1.5524151e-05 -0.00023829951 -0.00028047964 0.0004722067 -10.217205 0 1205900 -10.217205 -10.217205 3.6630703e-06 1.0181357e-07 2.0239624e-07 1.0685001e-05 -10.217205 0 1206000 -10.217205 -10.217205 5.1017764e-07 -1.8329205e-07 -2.7917146e-07 1.9929964e-06 -10.217205 0 1206092 -10.217205 -10.217205 -1.7664097e-08 -1.9978412e-08 -2.8986122e-09 -3.0115267e-08 -10.217205 0 Loop time of 17.0148 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2168675579 -10.217205444 -10.217205444 Force two-norm initial, final = 0.0694607 1.46937e-10 Force max component initial, final = 0.0678505 7.89904e-11 Final line search alpha, max atom move = 0.5 3.94952e-11 Iterations, force evaluations = 1101 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 97.75 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 0.22 Comm | 0.095552 | 0.095552 | 0.095552 | 0.0 | 0.56 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.248 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 1197.76 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 : 1206092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206092 -10.22193 -10.22193 -9.631659 1.7983502 -0.80746847 -29.885859 -10.22193 0 1206100 -10.222253 -10.222253 -3.6730452 0.4250803 -19.947389 8.5031731 -10.222253 0 1206200 -10.222389 -10.222389 -0.12175687 -0.18592513 0.0064500839 -0.18579556 -10.222389 0 1206300 -10.22239 -10.22239 0.13067005 -0.021804378 0.20775055 0.20606396 -10.22239 0 1206400 -10.22239 -10.22239 0.00045521356 0.0003986973 0.00050737919 0.00045956418 -10.22239 0 1206447 -10.22239 -10.22239 2.5512699e-07 1.6083371e-08 4.5064639e-06 -3.7571663e-06 -10.22239 0 Loop time of 5.52777 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2219300075 -10.2223901429 -10.2223901429 Force two-norm initial, final = 0.0801806 2.98515e-07 Force max component initial, final = 0.0783577 7.12928e-08 Final line search alpha, max atom move = 0.5 3.56464e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3655 | 5.3655 | 5.3655 | 0.0 | 97.06 Neigh | 0.049092 | 0.049092 | 0.049092 | 0.0 | 0.89 Comm | 0.033031 | 0.033031 | 0.033031 | 0.0 | 0.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Other | | 0.0797 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138790 ave 138790 max 138790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138790 Ave neighs/atom = 1196.47 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 : 1206447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206447 -10.227785 -10.227785 -10.846844 1.5929497 -0.79193887 -33.341542 -10.227785 0 1206500 -10.228353 -10.228353 0.37181988 -0.16047411 0.83292101 0.44301274 -10.228353 0 1206600 -10.228367 -10.228367 0.073637879 -0.30631276 0.16244845 0.36477795 -10.228367 0 1206700 -10.228369 -10.228369 0.073783716 -0.0052754055 0.18440101 0.042225547 -10.228369 0 1206800 -10.22837 -10.22837 0.051761253 -0.28848363 0.35166984 0.092097553 -10.22837 0 1206900 -10.228371 -10.228371 -0.0032905795 -0.0027647193 0.012441168 -0.019548187 -10.228371 0 1207000 -10.228371 -10.228371 0.029859812 0.00080817961 0.06142398 0.027347276 -10.228371 0 1207100 -10.228371 -10.228371 0.0043335324 0.0042477238 0.001350493 0.0074023804 -10.228371 0 1207200 -10.228371 -10.228371 -0.00045613247 -0.00031966951 -0.00055594358 -0.00049278433 -10.228371 0 1207300 -10.228371 -10.228371 0.00036694751 0.00035865013 7.9000016e-05 0.00066319237 -10.228371 0 1207341 -10.228371 -10.228371 0.00084084394 0.0012839397 0.00067591497 0.00056267712 -10.228371 0 Loop time of 13.8741 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 = -10.2277848913 -10.2283711287 -10.2283711287 Force two-norm initial, final = 0.08939 4.08884e-06 Force max component initial, final = 0.0873789 3.36289e-06 Final line search alpha, max atom move = 1 3.36289e-06 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 97.62 Neigh | 0.04904 | 0.04904 | 0.04904 | 0.0 | 0.35 Comm | 0.078927 | 0.078927 | 0.078927 | 0.0 | 0.57 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.2017 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138874 ave 138874 max 138874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138874 Ave neighs/atom = 1197.19 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207341 -10.234329 -10.234329 -11.841147 1.0960776 -0.69734365 -35.922176 -10.234329 0 1207400 -10.234992 -10.234992 -5.5569193 -0.97183225 -2.1691102 -13.529816 -10.234992 0 1207500 -10.235025 -10.235025 0.064055435 0.076579945 0.049118309 0.066468051 -10.235025 0 1207600 -10.235025 -10.235025 0.017310239 -0.056075538 0.070777536 0.037228718 -10.235025 0 1207700 -10.235025 -10.235025 -0.041031732 0.0071040182 -0.075214315 -0.054984901 -10.235025 0 1207800 -10.235025 -10.235025 -0.017186606 -0.019297346 -0.036385246 0.0041227743 -10.235025 0 1207900 -10.235025 -10.235025 0.0064186865 0.0074897042 0.0057435737 0.0060227816 -10.235025 0 1208000 -10.235025 -10.235025 0.00029730464 -0.00022037912 0.0005858113 0.00052648175 -10.235025 0 1208100 -10.235025 -10.235025 -8.2355748e-05 -0.00017092097 -0.00018078868 0.0001046424 -10.235025 0 1208145 -10.235025 -10.235025 -3.9042954e-05 -6.2138181e-05 -6.02704e-05 5.2797205e-06 -10.235025 0 Loop time of 12.4711 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 = -10.2343294054 -10.2350248888 -10.2350248888 Force two-norm initial, final = 0.0962415 2.34325e-07 Force max component initial, final = 0.0940951 1.62663e-07 Final line search alpha, max atom move = 1 1.62663e-07 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 97.32 Neigh | 0.079607 | 0.079607 | 0.079607 | 0.0 | 0.64 Comm | 0.072783 | 0.072783 | 0.072783 | 0.0 | 0.58 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.01 Other | | 0.1803 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 1197.95 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 : 1208145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208145 -10.241328 -10.241328 -12.349971 0.33006585 -0.41264491 -36.967334 -10.241328 0 1208200 -10.242052 -10.242052 -0.18383339 0.10054835 0.15985763 -0.81190615 -10.242052 0 1208300 -10.24208 -10.24208 -0.03405541 -0.075713821 0.029751624 -0.056204035 -10.24208 0 1208400 -10.24208 -10.24208 -0.18635742 -0.26201626 -0.045024814 -0.25203118 -10.24208 0 1208500 -10.24208 -10.24208 0.0086351629 0.0065044622 0.011078737 0.0083222895 -10.24208 0 1208600 -10.24208 -10.24208 -0.00028071663 -0.00090988082 2.6795311e-05 4.0935606e-05 -10.24208 0 1208700 -10.24208 -10.24208 -0.00041259175 -0.00055927315 -0.00057553314 -0.00010296897 -10.24208 0 1208800 -10.24208 -10.24208 -0.00030068186 -0.00022880353 -0.00022289825 -0.00045034381 -10.24208 0 1208851 -10.24208 -10.24208 -5.0922307e-08 7.5639013e-09 1.7021384e-07 -3.3054467e-07 -10.24208 0 Loop time of 11.0133 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.241327554 -10.2420802077 -10.2420802077 Force two-norm initial, final = 0.0990007 3.34044e-08 Force max component initial, final = 0.0967817 6.74627e-09 Final line search alpha, max atom move = 0.5 3.37313e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.21 Neigh | 0.081624 | 0.081624 | 0.081624 | 0.0 | 0.74 Comm | 0.065055 | 0.065055 | 0.065055 | 0.0 | 0.59 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.01 Other | | 0.1592 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 1199.13 Neighbor list builds = 43 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 : 1208851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208851 -10.248329 -10.248329 -12.127714 -0.82001223 0.1272385 -35.690369 -10.248329 0 1208900 -10.249001 -10.249001 0.71017005 -2.6083802 4.475408 0.26348239 -10.249001 0 1209000 -10.249035 -10.249035 -0.63726475 0.13957892 -0.84972005 -1.2016531 -10.249035 0 1209100 -10.249037 -10.249037 0.34407726 0.10101519 0.72917126 0.20204534 -10.249037 0 1209200 -10.249039 -10.249039 -0.10631193 0.13466585 -0.44455143 -0.0090502167 -10.249039 0 1209300 -10.24904 -10.24904 0.0014564582 -0.020054284 -0.0040179715 0.02844163 -10.24904 0 1209400 -10.24904 -10.24904 -0.0028864507 -0.009422506 -0.023631424 0.024394578 -10.24904 0 1209500 -10.24904 -10.24904 -0.0073155156 -0.011330038 -0.02238378 0.011767271 -10.24904 0 1209600 -10.24904 -10.24904 -0.0013007589 -0.0059113985 -0.003099417 0.0051085387 -10.24904 0 1209700 -10.24904 -10.24904 -0.0057541753 -0.0034740756 -0.0022394713 -0.011548979 -10.24904 0 1209800 -10.24904 -10.24904 0.003350466 0.0042259131 0.0056496984 0.00017578654 -10.24904 0 1209900 -10.24904 -10.24904 0.00096807047 -0.00072281587 -0.001718192 0.0053452193 -10.24904 0 1210000 -10.24904 -10.24904 0.00024679188 0.0016513225 0.00072560357 -0.0016365504 -10.24904 0 1210100 -10.24904 -10.24904 -6.1171069e-05 0.0001695615 2.934022e-06 -0.00035600873 -10.24904 0 1210200 -10.24904 -10.24904 -0.00068022248 -6.3561384e-05 -0.00049451054 -0.0014825955 -10.24904 0 1210259 -10.24904 -10.24904 -4.6870414e-07 4.0399547e-07 -3.7902833e-06 1.9801754e-06 -10.24904 0 Loop time of 21.9326 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2483289477 -10.2490396338 -10.2490396338 Force two-norm initial, final = 0.0956057 2.52773e-07 Force max component initial, final = 0.0933884 4.68617e-08 Final line search alpha, max atom move = 0.5 2.34309e-08 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 97.66 Neigh | 0.068034 | 0.068034 | 0.068034 | 0.0 | 0.31 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.57 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.01 Other | | 0.3184 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139239 ave 139239 max 139239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139239 Ave neighs/atom = 1200.34 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 : 1210259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210259 -10.254605 -10.254605 -10.687529 -2.1946262 1.0593459 -30.927307 -10.254605 0 1210300 -10.255113 -10.255113 -0.2509474 -0.17266153 0.021937389 -0.60211804 -10.255113 0 1210400 -10.255142 -10.255142 0.1238538 0.47837918 0.00082152235 -0.10763931 -10.255142 0 1210500 -10.255143 -10.255143 -0.091767918 -0.19809498 0.14602032 -0.2232291 -10.255143 0 1210600 -10.255143 -10.255143 0.035735534 0.0035625529 0.059207593 0.044436455 -10.255143 0 1210700 -10.255143 -10.255143 -0.036251765 -0.030662907 -0.026156663 -0.051935726 -10.255143 0 1210800 -10.255143 -10.255143 0.010338514 0.00050628516 0.017516178 0.012993079 -10.255143 0 1210900 -10.255143 -10.255143 -0.01384238 -0.015708974 -0.0075572006 -0.018260965 -10.255143 0 1210979 -10.255143 -10.255143 -1.380311e-05 -6.5688321e-05 -2.6274086e-05 5.0553076e-05 -10.255143 0 Loop time of 11.183 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2546053032 -10.2551430271 -10.2551430271 Force two-norm initial, final = 0.0830913 5.47468e-07 Force max component initial, final = 0.0808844 1.71707e-07 Final line search alpha, max atom move = 0.5 8.58536e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 97.59 Neigh | 0.042295 | 0.042295 | 0.042295 | 0.0 | 0.38 Comm | 0.063873 | 0.063873 | 0.063873 | 0.0 | 0.57 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.1623 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139352 ave 139352 max 139352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139352 Ave neighs/atom = 1201.31 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210979 -10.259204 -10.259204 -7.7726376 -3.6731668 2.370379 -22.015125 -10.259204 0 1211000 -10.259445 -10.259445 -7.3342053 -9.0621305 -0.37021904 -12.570266 -10.259445 0 1211100 -10.25947 -10.25947 -0.21918374 -0.14892256 -0.68770343 0.17907477 -10.25947 0 1211200 -10.259474 -10.259474 0.29751434 0.29839724 0.27393373 0.32021206 -10.259474 0 1211300 -10.259475 -10.259475 -0.088117068 0.034523472 -0.41411031 0.11523563 -10.259475 0 1211400 -10.259478 -10.259478 -0.0062909044 -0.0078370305 -0.0039061282 -0.0071295545 -10.259478 0 1211500 -10.259478 -10.259478 0.003848843 0.012689885 0.0019106467 -0.0030540032 -10.259478 0 1211600 -10.259478 -10.259478 -5.6627343e-07 -3.3789659e-06 -1.9041432e-06 3.5842888e-06 -10.259478 0 1211685 -10.259478 -10.259478 2.2719888e-09 -9.4053457e-09 1.1750829e-08 4.4704827e-09 -10.259478 0 Loop time of 10.9379 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2592042982 -10.2594776219 -10.2594776219 Force two-norm initial, final = 0.0601002 1.00261e-09 Force max component initial, final = 0.0575519 2.21777e-10 Final line search alpha, max atom move = 0.5 1.10889e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.63 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.35 Comm | 0.061999 | 0.061999 | 0.061999 | 0.0 | 0.57 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.01 Other | | 0.1585 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139399 ave 139399 max 139399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139399 Ave neighs/atom = 1201.72 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 : 1211685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211685 -10.261264 -10.261264 -3.4768009 -4.9988009 3.9532331 -9.3848349 -10.261264 0 1211700 -10.261311 -10.261311 0.12387007 -2.735643 0.51205657 2.5951966 -10.261311 0 1211800 -10.261319 -10.261319 -0.34979151 -0.2827457 -0.3830617 -0.38356714 -10.261319 0 1211900 -10.26132 -10.26132 -0.091217087 -0.028733221 -0.10689132 -0.13802672 -10.26132 0 1212000 -10.26132 -10.26132 0.19561654 0.13779212 0.27876711 0.17029038 -10.26132 0 1212100 -10.26132 -10.26132 -0.0048126939 -0.016727163 0.0089569574 -0.0066678758 -10.26132 0 1212200 -10.26132 -10.26132 0.00037025062 0.0022785686 -0.00038887443 -0.00077894233 -10.26132 0 1212300 -10.26132 -10.26132 -6.7946428e-05 8.1284235e-05 -6.9936309e-05 -0.00021518721 -10.26132 0 1212390 -10.26132 -10.26132 3.6912413e-06 -3.9422873e-05 3.1769678e-05 1.8726919e-05 -10.26132 0 Loop time of 10.9388 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2612637519 -10.2613203799 -10.2613203799 Force two-norm initial, final = 0.030249 1.7201e-07 Force max component initial, final = 0.0245267 1.03025e-07 Final line search alpha, max atom move = 0.5 5.15123e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.707 | 10.707 | 10.707 | 0.0 | 97.88 Neigh | 0.01208 | 0.01208 | 0.01208 | 0.0 | 0.11 Comm | 0.060437 | 0.060437 | 0.060437 | 0.0 | 0.55 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139465 ave 139465 max 139465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139465 Ave neighs/atom = 1202.28 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212390 -10.260519 -10.260519 1.3837819 -5.8536877 5.4719945 4.533039 -10.260519 0 1212400 -10.260534 -10.260534 0.95550861 -0.40665661 4.5713062 -1.2981237 -10.260534 0 1212500 -10.260538 -10.260538 0.066509623 0.067423457 0.053501209 0.078604204 -10.260538 0 1212600 -10.260538 -10.260538 -0.033135753 -0.049798203 -0.048339691 -0.0012693646 -10.260538 0 1212700 -10.260539 -10.260539 0.0014814856 0.0032652405 0.0029554023 -0.001776186 -10.260539 0 1212800 -10.260539 -10.260539 -0.0024950001 9.6259496e-06 -0.00097338489 -0.0065212414 -10.260539 0 1212886 -10.260539 -10.260539 2.5500938e-05 3.698615e-05 7.8813149e-06 3.1635347e-05 -10.260539 0 Loop time of 7.66355 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2605185256 -10.2605385392 -10.2605385392 Force two-norm initial, final = 0.0243138 1.29028e-07 Force max component initial, final = 0.0152964 9.6669e-08 Final line search alpha, max atom move = 1 9.6669e-08 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5063 | 7.5063 | 7.5063 | 0.0 | 97.95 Neigh | 0.0037458 | 0.0037458 | 0.0037458 | 0.0 | 0.05 Comm | 0.042051 | 0.042051 | 0.042051 | 0.0 | 0.55 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.01 Other | | 0.1108 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139489 ave 139489 max 139489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139489 Ave neighs/atom = 1202.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212886 -10.257522 -10.257522 5.5809966 -6.1459311 6.4570797 16.431841 -10.257522 0 1212900 -10.257633 -10.257633 -0.41447199 -0.33428731 -0.19829924 -0.71082943 -10.257633 0 1213000 -10.257659 -10.257659 -0.11453401 0.13920192 -0.27553724 -0.20726671 -10.257659 0 1213100 -10.25766 -10.25766 -0.0019508369 0.0066180084 0.014186053 -0.026656572 -10.25766 0 1213200 -10.25766 -10.25766 -0.0023974984 -0.0092812009 -0.0023408621 0.0044295678 -10.25766 0 1213300 -10.25766 -10.25766 -4.2120728e-05 0.0015727836 -0.0003370225 -0.0013621232 -10.25766 0 1213400 -10.25766 -10.25766 0.00011968985 0.0022983006 -0.0015427256 -0.0003965054 -10.25766 0 1213500 -10.25766 -10.25766 -5.2953357e-05 -0.00010782053 -3.6670919e-05 -1.436862e-05 -10.25766 0 1213598 -10.25766 -10.25766 9.9375752e-07 -3.673683e-05 3.2763947e-06 3.6441707e-05 -10.25766 0 Loop time of 11.0123 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2575220784 -10.2576596817 -10.2576596817 Force two-norm initial, final = 0.0498357 1.88015e-07 Force max component initial, final = 0.0429404 9.60387e-08 Final line search alpha, max atom move = 1 9.60387e-08 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 97.86 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 0.14 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 0.55 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.1589 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 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 : 1213598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213598 -10.253268 -10.253268 8.1960357 -6.011515 6.6966442 23.902978 -10.253268 0 1213600 -10.253285 -10.253285 -0.13048591 1.8069708 0.99355456 -3.1919831 -10.253285 0 1213700 -10.253537 -10.253537 0.22747882 -0.77245447 0.41514971 1.0397412 -10.253537 0 1213800 -10.253539 -10.253539 -0.16376455 -0.054998032 -0.15043246 -0.28586315 -10.253539 0 1213900 -10.25354 -10.25354 0.03219636 0.0074805066 0.085192422 0.0039161528 -10.25354 0 1214000 -10.25354 -10.25354 0.017461596 0.096045953 -0.035901269 -0.0077598962 -10.25354 0 1214100 -10.25354 -10.25354 0.0012968343 -0.014269128 0.00020717603 0.017952455 -10.25354 0 1214200 -10.25354 -10.25354 -4.6761891e-05 -4.542889e-05 4.7063707e-05 -0.00014192049 -10.25354 0 1214300 -10.25354 -10.25354 3.6519103e-07 6.3405126e-07 3.8451643e-07 7.7005392e-08 -10.25354 0 1214400 -10.25354 -10.25354 -2.5143634e-08 -7.6061358e-08 -8.2413722e-08 8.3044177e-08 -10.25354 0 1214448 -10.25354 -10.25354 -4.4942299e-09 4.6663545e-09 6.7341803e-09 -2.4883225e-08 -10.25354 0 Loop time of 13.3123 on 1 procs for 850 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2532679101 -10.2535400322 -10.2535400322 Force two-norm initial, final = 0.0682325 9.77283e-11 Force max component initial, final = 0.0624758 6.50335e-11 Final line search alpha, max atom move = 1 6.50335e-11 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.007 | 13.007 | 13.007 | 0.0 | 97.71 Neigh | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.28 Comm | 0.074499 | 0.074499 | 0.074499 | 0.0 | 0.56 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.01 Other | | 0.1916 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139533 ave 139533 max 139533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139533 Ave neighs/atom = 1202.87 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 : 1214448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214448 -10.248651 -10.248651 9.2458796 -5.5177914 6.3517229 26.903707 -10.248651 0 1214500 -10.248974 -10.248974 -1.0436224 -0.39626273 -1.696047 -1.0385574 -10.248974 0 1214600 -10.248984 -10.248984 0.043906391 -0.067866037 0.12058282 0.079002386 -10.248984 0 1214700 -10.248984 -10.248984 0.031415388 0.05653265 0.01791439 0.019799123 -10.248984 0 1214800 -10.248984 -10.248984 0.001240931 0.0053675812 -0.0050544227 0.0034096346 -10.248984 0 1214900 -10.248984 -10.248984 0.0018754374 0.001785328 0.00050587871 0.0033351055 -10.248984 0 1215000 -10.248984 -10.248984 -0.00029548858 -0.00013101203 -0.00046680473 -0.00028864899 -10.248984 0 1215100 -10.248984 -10.248984 -2.9976162e-08 9.7282899e-07 -4.3575083e-07 -6.2700664e-07 -10.248984 0 1215105 -10.248984 -10.248984 3.1108795e-07 4.0511914e-06 -7.6879418e-06 4.5700143e-06 -10.248984 0 Loop time of 10.1879 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2486506976 -10.2489842815 -10.2489842815 Force two-norm initial, final = 0.0753554 2.57624e-08 Force max component initial, final = 0.0703383 2.01043e-08 Final line search alpha, max atom move = 1 2.01043e-08 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9528 | 9.9528 | 9.9528 | 0.0 | 97.69 Neigh | 0.026513 | 0.026513 | 0.026513 | 0.0 | 0.26 Comm | 0.057428 | 0.057428 | 0.057428 | 0.0 | 0.56 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.1502 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 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 : 1215105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215105 -10.244259 -10.244259 9.0702862 -4.8214379 5.6189785 26.413318 -10.244259 0 1215200 -10.244574 -10.244574 0.067795347 -0.0098111525 0.080047122 0.13315007 -10.244574 0 1215300 -10.244574 -10.244574 -0.0086998362 -0.013940699 -0.029354035 0.017195225 -10.244574 0 1215400 -10.244574 -10.244574 -0.0073240791 -0.034353435 0.024857337 -0.012476139 -10.244574 0 1215500 -10.244574 -10.244574 -0.0028617507 0.0011807652 -0.0034036777 -0.0063623395 -10.244574 0 1215600 -10.244574 -10.244574 0.00023116282 0.00071115697 -0.00067702652 0.00065935802 -10.244574 0 1215700 -10.244574 -10.244574 -0.00021034794 -0.00069944245 0.00028534573 -0.00021694711 -10.244574 0 1215800 -10.244574 -10.244574 0.00024819685 0.00049828295 0.00014812053 9.818706e-05 -10.244574 0 1215818 -10.244574 -10.244574 4.9273721e-05 7.7507438e-05 -2.385953e-05 9.4173254e-05 -10.244574 0 Loop time of 10.8362 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2442585259 -10.2445742698 -10.2445742698 Force two-norm initial, final = 0.0733471 3.62937e-07 Force max component initial, final = 0.0690782 2.46278e-07 Final line search alpha, max atom move = 0.5 1.23139e-07 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 97.62 Neigh | 0.029378 | 0.029378 | 0.029378 | 0.0 | 0.27 Comm | 0.061123 | 0.061123 | 0.061123 | 0.0 | 0.56 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.01 Other | | 0.1668 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139290 ave 139290 max 139290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139290 Ave neighs/atom = 1200.78 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 : 1215818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215818 -10.240415 -10.240415 8.0708413 -4.021325 4.6678568 23.565992 -10.240415 0 1215900 -10.240663 -10.240663 -0.28736343 -0.39245546 0.056274316 -0.52590916 -10.240663 0 1216000 -10.240665 -10.240665 0.0066505193 0.01042527 0.045949537 -0.036423248 -10.240665 0 1216100 -10.240665 -10.240665 -0.0069286511 -0.0066531407 0.0073570331 -0.021489846 -10.240665 0 1216200 -10.240665 -10.240665 0.0033851975 0.0034811856 0.0037147714 0.0029596355 -10.240665 0 1216300 -10.240665 -10.240665 -0.00077953371 0.0012206217 0.0013037474 -0.0048629703 -10.240665 0 1216400 -10.240665 -10.240665 -0.00048749593 -0.00061029494 -0.00056056518 -0.00029162768 -10.240665 0 1216500 -10.240665 -10.240665 -5.4574279e-06 -7.8275061e-05 -7.0861776e-05 0.00013276455 -10.240665 0 1216600 -10.240665 -10.240665 1.811408e-06 2.3177688e-06 -7.0082634e-07 3.8172816e-06 -10.240665 0 1216700 -10.240665 -10.240665 -1.6767941e-08 3.0031892e-08 -3.6779016e-08 -4.3556698e-08 -10.240665 0 1216769 -10.240665 -10.240665 1.2798793e-09 1.0775274e-09 1.547321e-09 1.2147893e-09 -10.240665 0 Loop time of 14.3584 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2404145392 -10.2406652121 -10.2406652121 Force two-norm initial, final = 0.0651418 6.07766e-12 Force max component initial, final = 0.0616513 4.04896e-12 Final line search alpha, max atom move = 1 4.04896e-12 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 97.70 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.18 Comm | 0.079953 | 0.079953 | 0.079953 | 0.0 | 0.56 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Other | | 0.2225 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139238 ave 139238 max 139238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139238 Ave neighs/atom = 1200.33 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 : 1216769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216769 -10.237281 -10.237281 6.6214969 -3.2103146 3.6610998 19.413706 -10.237281 0 1216800 -10.237441 -10.237441 0.13674516 0.2503884 0.18084126 -0.020994191 -10.237441 0 1216900 -10.237451 -10.237451 0.12950899 0.05224016 0.30864472 0.027642094 -10.237451 0 1217000 -10.237452 -10.237452 0.091961249 -0.03043626 0.23516182 0.071158183 -10.237452 0 1217100 -10.237452 -10.237452 0.04712125 0.10299953 -0.050101808 0.088466031 -10.237452 0 1217200 -10.237452 -10.237452 -6.5869395e-05 0.0010506885 -0.00092071991 -0.00032757681 -10.237452 0 1217300 -10.237452 -10.237452 0.0006113187 -0.0021266457 0.0029157471 0.0010448546 -10.237452 0 1217379 -10.237452 -10.237452 -1.6049698e-07 -2.3449029e-05 5.4133062e-06 1.7554232e-05 -10.237452 0 Loop time of 9.20201 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.237281105 -10.2374522375 -10.2374522375 Force two-norm initial, final = 0.0535342 9.00487e-08 Force max component initial, final = 0.0508033 6.13816e-08 Final line search alpha, max atom move = 0.5 3.06908e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9889 | 8.9889 | 8.9889 | 0.0 | 97.68 Neigh | 0.018547 | 0.018547 | 0.018547 | 0.0 | 0.20 Comm | 0.05153 | 0.05153 | 0.05153 | 0.0 | 0.56 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.01 Other | | 0.1422 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139265 ave 139265 max 139265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139265 Ave neighs/atom = 1200.56 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 : 1217379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217379 -10.234934 -10.234934 4.9772876 -2.3519522 2.6575168 14.626298 -10.234934 0 1217400 -10.235019 -10.235019 -0.42621165 2.2704591 -2.9566543 -0.59243969 -10.235019 0 1217500 -10.235032 -10.235032 0.031536602 0.0069453456 0.013872538 0.073791921 -10.235032 0 1217600 -10.235032 -10.235032 0.037503626 0.041281563 0.08255248 -0.011323165 -10.235032 0 1217700 -10.235032 -10.235032 0.034811248 0.011661546 0.025212648 0.06755955 -10.235032 0 1217800 -10.235032 -10.235032 0.0096875272 0.0069363146 0.0018935946 0.020232672 -10.235032 0 1217900 -10.235032 -10.235032 -0.00017630549 -0.001070702 0.0011513529 -0.00060956741 -10.235032 0 1218000 -10.235032 -10.235032 -2.979854e-05 0.00054353443 -0.00073075981 9.7829765e-05 -10.235032 0 1218039 -10.235032 -10.235032 0.0002509935 -0.00035367149 0.0001038027 0.0010028493 -10.235032 0 Loop time of 9.9651 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 = -10.2349335987 -10.235031745 -10.235031745 Force two-norm initial, final = 0.0402604 2.83633e-06 Force max component initial, final = 0.0382846 2.62494e-06 Final line search alpha, max atom move = 1 2.62494e-06 Iterations, force evaluations = 660 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.728 | 9.728 | 9.728 | 0.0 | 97.62 Neigh | 0.025922 | 0.025922 | 0.025922 | 0.0 | 0.26 Comm | 0.056 | 0.056 | 0.056 | 0.0 | 0.56 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.01 Other | | 0.1543 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139204 ave 139204 max 139204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139204 Ave neighs/atom = 1200.03 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 : 1218039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218039 -10.233404 -10.233404 3.2473437 -1.5313872 1.7003507 9.5730678 -10.233404 0 1218100 -10.233445 -10.233445 -0.056743058 -0.066768182 0.033287815 -0.13674881 -10.233445 0 1218200 -10.233446 -10.233446 -0.0058416252 0.16637189 -0.036752585 -0.14714418 -10.233446 0 1218300 -10.233446 -10.233446 0.030094737 -0.014686749 0.037934411 0.06703655 -10.233446 0 1218400 -10.233447 -10.233447 0.015479822 0.0013263837 0.0064990157 0.038614066 -10.233447 0 1218500 -10.233447 -10.233447 -0.0088188469 -0.0028119229 -0.01425398 -0.0093906377 -10.233447 0 1218600 -10.233447 -10.233447 0.0064977782 0.01279675 -0.0023441354 0.0090407199 -10.233447 0 1218700 -10.233447 -10.233447 -0.00029520752 0.0001531434 -0.00052872989 -0.00051003608 -10.233447 0 1218781 -10.233447 -10.233447 0.00012551843 4.4824931e-05 7.662432e-05 0.00025510603 -10.233447 0 Loop time of 11.2 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 = -10.2334040649 -10.2334468607 -10.2334468607 Force two-norm initial, final = 0.026333 8.25869e-07 Force max component initial, final = 0.0250624 6.67866e-07 Final line search alpha, max atom move = 1 6.67866e-07 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 97.72 Neigh | 0.018299 | 0.018299 | 0.018299 | 0.0 | 0.16 Comm | 0.062257 | 0.062257 | 0.062257 | 0.0 | 0.56 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.1742 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139254 ave 139254 max 139254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139254 Ave neighs/atom = 1200.47 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 : 1218781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218781 -10.232704 -10.232704 1.4885872 -0.67861662 0.76947507 4.374903 -10.232704 0 1218800 -10.232713 -10.232713 0.096034805 0.28314663 -0.16902897 0.17398675 -10.232713 0 1218900 -10.232714 -10.232714 -0.006829119 0.011817562 0.03732436 -0.069629279 -10.232714 0 1219000 -10.232714 -10.232714 -0.062538926 -0.10998669 -0.13393808 0.056307991 -10.232714 0 1219100 -10.232714 -10.232714 -0.036449271 -0.02137382 -0.061275732 -0.026698261 -10.232714 0 1219200 -10.232714 -10.232714 0.008648315 0.0076127931 0.011396899 0.0069352529 -10.232714 0 1219300 -10.232714 -10.232714 -0.002640332 -0.0027285253 -0.0049477401 -0.00024473042 -10.232714 0 1219400 -10.232714 -10.232714 0.00042046287 0.0018651738 0.00087066155 -0.0014744468 -10.232714 0 1219500 -10.232714 -10.232714 -6.2430086e-07 -4.6881012e-07 -2.5423088e-06 1.1382163e-06 -10.232714 0 1219600 -10.232714 -10.232714 -1.2498711e-06 -5.8942225e-06 -5.5320198e-06 7.6766289e-06 -10.232714 0 1219700 -10.232714 -10.232714 4.2170208e-08 1.5313273e-07 -2.3780626e-07 2.1118415e-07 -10.232714 0 1219800 -10.232714 -10.232714 2.3586355e-08 2.1636418e-08 2.4893105e-09 4.6633336e-08 -10.232714 0 1219862 -10.232714 -10.232714 -1.7012639e-10 -2.8606893e-10 -5.4954024e-11 -1.693562e-10 -10.232714 0 Loop time of 16.2214 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2327042775 -10.2327141682 -10.2327141682 Force two-norm initial, final = 0.0120467 1.41907e-12 Force max component initial, final = 0.011455 7.49078e-13 Final line search alpha, max atom move = 1 7.49078e-13 Iterations, force evaluations = 1081 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.87 | 15.87 | 15.87 | 0.0 | 97.84 Neigh | 0.0074091 | 0.0074091 | 0.0074091 | 0.0 | 0.05 Comm | 0.089832 | 0.089832 | 0.089832 | 0.0 | 0.55 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.2522 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139206 ave 139206 max 139206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139206 Ave neighs/atom = 1200.05 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219862 -10.232837 -10.232837 -0.23525273 0.12114064 -0.11093575 -0.71596308 -10.232837 0 1219900 -10.232838 -10.232838 -0.028838543 -0.038332916 0.030009374 -0.078192087 -10.232838 0 1220000 -10.232838 -10.232838 -0.019552857 -0.061228007 -0.00063758842 0.0032070242 -10.232838 0 1220100 -10.232838 -10.232838 -0.0042251489 -0.0046450663 -0.0091524238 0.0011220433 -10.232838 0 1220200 -10.232838 -10.232838 -0.00081901738 -0.00022960379 -0.00030945932 -0.001917989 -10.232838 0 1220300 -10.232838 -10.232838 2.8232562e-05 -0.00010349786 0.00015496716 3.3228389e-05 -10.232838 0 1220400 -10.232838 -10.232838 2.8656035e-06 8.2113363e-06 -2.1664382e-06 2.5519125e-06 -10.232838 0 1220458 -10.232838 -10.232838 9.1863035e-07 1.3432049e-06 2.7827691e-07 1.1344092e-06 -10.232838 0 Loop time of 8.95744 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2328368467 -10.2328380536 -10.2328380536 Force two-norm initial, final = 0.00211931 4.66637e-09 Force max component initial, final = 0.00187475 3.51714e-09 Final line search alpha, max atom move = 1 3.51714e-09 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049173 | 0.049173 | 0.049173 | 0.0 | 0.55 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.01 Other | | 0.1389 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139213 ave 139213 max 139213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139213 Ave neighs/atom = 1200.11 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220458 -10.233802 -10.233802 -1.8796362 0.94915026 -0.97920155 -5.6088572 -10.233802 0 1220500 -10.233817 -10.233817 0.1829321 0.17260941 0.33504013 0.041146743 -10.233817 0 1220600 -10.233818 -10.233818 0.091314812 0.11314165 0.12259377 0.038209012 -10.233818 0 1220700 -10.233818 -10.233818 0.046360514 0.055689624 -0.052969849 0.13636177 -10.233818 0 1220800 -10.233818 -10.233818 -0.019405118 -0.015044111 0.022855474 -0.066026718 -10.233818 0 1220900 -10.233818 -10.233818 0.002000613 0.01429008 -0.0058886968 -0.0023995446 -10.233818 0 1221000 -10.233818 -10.233818 0.0031932279 -0.0038286137 0.0027327511 0.010675546 -10.233818 0 1221100 -10.233818 -10.233818 -0.0016325844 -0.001645757 -0.001737404 -0.0015145923 -10.233818 0 1221200 -10.233818 -10.233818 -0.0018338052 -0.0019955458 -0.0020243905 -0.0014814792 -10.233818 0 1221211 -10.233818 -10.233818 -0.00079524539 -0.001181374 -0.0012028555 -1.5066941e-06 -10.233818 0 Loop time of 11.3308 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2338015067 -10.2338179399 -10.2338179399 Force two-norm initial, final = 0.0154628 4.74736e-06 Force max component initial, final = 0.0146867 3.14943e-06 Final line search alpha, max atom move = 1 3.14943e-06 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 97.82 Neigh | 0.0074313 | 0.0074313 | 0.0074313 | 0.0 | 0.07 Comm | 0.062751 | 0.062751 | 0.062751 | 0.0 | 0.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.01 Other | | 0.1761 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139232 ave 139232 max 139232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139232 Ave neighs/atom = 1200.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221211 -10.235593 -10.235593 -3.5043102 1.6898967 -1.825781 -10.377046 -10.235593 0 1221300 -10.235647 -10.235647 -0.061337999 -0.19627537 0.017136444 -0.0048750698 -10.235647 0 1221400 -10.235647 -10.235647 0.012895115 0.009266012 -0.036864352 0.066283686 -10.235647 0 1221500 -10.235647 -10.235647 0.02431139 0.031429752 -0.022100164 0.063604581 -10.235647 0 1221600 -10.235647 -10.235647 0.0016170265 0.00678648 0.003448088 -0.0053834886 -10.235647 0 1221700 -10.235647 -10.235647 0.0013198322 0.0013824779 0.00095744276 0.001619576 -10.235647 0 1221800 -10.235647 -10.235647 0.00021979721 -0.00021845584 0.00010987421 0.00076797324 -10.235647 0 1221900 -10.235647 -10.235647 -3.2685257e-05 -5.3294165e-05 -5.093305e-05 6.1714434e-06 -10.235647 0 1221920 -10.235647 -10.235647 3.2443761e-07 -6.4005754e-06 -6.7353585e-06 1.4109247e-05 -10.235647 0 Loop time of 10.6878 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2355930773 -10.2356472971 -10.2356472971 Force two-norm initial, final = 0.0285522 1.31178e-07 Force max component initial, final = 0.0271699 3.76678e-08 Final line search alpha, max atom move = 0.5 1.88339e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 97.71 Neigh | 0.018385 | 0.018385 | 0.018385 | 0.0 | 0.17 Comm | 0.059351 | 0.059351 | 0.059351 | 0.0 | 0.56 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1662 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139266 ave 139266 max 139266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139266 Ave neighs/atom = 1200.57 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 : 1221920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221920 -10.238193 -10.238193 -5.0237489 2.413146 -2.6620045 -14.822388 -10.238193 0 1222000 -10.2383 -10.2383 -0.11451392 -0.32641101 0.025694496 -0.042825245 -10.2383 0 1222100 -10.238302 -10.238302 -0.13210265 -0.2064979 0.037045514 -0.22685556 -10.238302 0 1222200 -10.238303 -10.238303 -0.04194963 -0.073222078 -0.097664202 0.04503739 -10.238303 0 1222300 -10.238304 -10.238304 -0.05840064 -0.0030247468 0.11995778 -0.29213495 -10.238304 0 1222400 -10.238304 -10.238304 0.0076572316 -0.078458679 0.044519947 0.056910427 -10.238304 0 1222500 -10.238304 -10.238304 -0.034252195 -0.025899082 -0.053939867 -0.022917634 -10.238304 0 1222600 -10.238304 -10.238304 0.00053651411 0.0031749521 0.0007644722 -0.002329882 -10.238304 0 1222700 -10.238304 -10.238304 0.00014757329 8.4988726e-05 0.00015432341 0.00020340772 -10.238304 0 1222800 -10.238304 -10.238304 1.3068289e-06 -5.1070153e-06 1.4084007e-06 7.6191013e-06 -10.238304 0 1222900 -10.238304 -10.238304 -1.7452723e-07 5.263806e-09 -4.3590921e-07 -9.2936292e-08 -10.238304 0 1222991 -10.238304 -10.238304 -4.3628614e-09 -6.291034e-09 -9.8760338e-09 3.0784837e-09 -10.238304 0 Loop time of 16.139 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2381925693 -10.2383038348 -10.2383038348 Force two-norm initial, final = 0.0407952 3.69043e-11 Force max component initial, final = 0.0388035 2.58497e-11 Final line search alpha, max atom move = 0.5 1.29249e-11 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 97.74 Neigh | 0.02239 | 0.02239 | 0.02239 | 0.0 | 0.14 Comm | 0.089717 | 0.089717 | 0.089717 | 0.0 | 0.56 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.01 Other | | 0.2507 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139348 ave 139348 max 139348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139348 Ave neighs/atom = 1201.28 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 : 1222991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222991 -10.241551 -10.241551 -6.3757558 3.1080796 -3.4952576 -18.740089 -10.241551 0 1223000 -10.241673 -10.241673 -1.097081 0.19126281 0.00061931734 -3.4831251 -10.241673 0 1223100 -10.24173 -10.24173 -0.093498575 0.091908628 -0.012597373 -0.35980698 -10.24173 0 1223200 -10.241731 -10.241731 -0.04378527 -0.20096933 -0.028519763 0.098133278 -10.241731 0 1223300 -10.241731 -10.241731 0.17436463 0.13095543 0.20397988 0.18815859 -10.241731 0 1223400 -10.241732 -10.241732 -0.0099712125 -0.01402172 0.0013055448 -0.017197463 -10.241732 0 1223500 -10.241732 -10.241732 -0.0017609592 0.0011877171 -0.0043420404 -0.0021285544 -10.241732 0 1223600 -10.241732 -10.241732 -8.6644829e-05 0.0010429803 -0.00092303169 -0.00037988306 -10.241732 0 1223700 -10.241732 -10.241732 6.8419137e-07 -3.0419632e-05 3.5849397e-05 -3.3771912e-06 -10.241732 0 1223771 -10.241732 -10.241732 1.0086385e-06 1.1352793e-06 8.8336036e-07 1.007276e-06 -10.241732 0 Loop time of 11.786 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2415512128 -10.2417321759 -10.2417321759 Force two-norm initial, final = 0.0516572 5.04085e-09 Force max component initial, final = 0.0490496 2.97048e-09 Final line search alpha, max atom move = 0.5 1.48524e-09 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 97.53 Neigh | 0.040745 | 0.040745 | 0.040745 | 0.0 | 0.35 Comm | 0.06675 | 0.06675 | 0.06675 | 0.0 | 0.57 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.01 Other | | 0.1829 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 1223771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223771 -10.245563 -10.245563 -7.4488526 3.7762021 -4.3001205 -21.822639 -10.245563 0 1223800 -10.245791 -10.245791 0.13066536 -0.064595108 -0.18359299 0.64018417 -10.245791 0 1223900 -10.245813 -10.245813 -0.04166098 -0.024764868 0.023358235 -0.12357631 -10.245813 0 1224000 -10.245813 -10.245813 -0.014064596 0.026204041 -0.11306783 0.044669996 -10.245813 0 1224100 -10.245813 -10.245813 -0.016831879 0.00138978 -0.029007268 -0.022878148 -10.245813 0 1224200 -10.245813 -10.245813 0.013268421 0.019180238 0.011423745 0.0092012788 -10.245813 0 1224300 -10.245813 -10.245813 0.0041856452 0.0016393724 0.0067979941 0.0041195691 -10.245813 0 1224367 -10.245813 -10.245813 0.001371955 0.0015214523 0.00092704893 0.0016673639 -10.245813 0 Loop time of 8.98111 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2455627823 -10.2458133171 -10.2458133171 Force two-norm initial, final = 0.0603327 6.70036e-06 Force max component initial, final = 0.0571029 4.36312e-06 Final line search alpha, max atom move = 1 4.36312e-06 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7587 | 8.7587 | 8.7587 | 0.0 | 97.52 Neigh | 0.031783 | 0.031783 | 0.031783 | 0.0 | 0.35 Comm | 0.051154 | 0.051154 | 0.051154 | 0.0 | 0.57 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.01 Other | | 0.1387 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139397 ave 139397 max 139397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139397 Ave neighs/atom = 1201.7 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224367 -10.250014 -10.250014 -8.1136198 4.3646551 -5.04678 -23.658735 -10.250014 0 1224400 -10.250287 -10.250287 2.7443864 1.1214243 1.9894355 5.1222993 -10.250287 0 1224500 -10.250307 -10.250307 -0.63619007 -0.83770166 -0.85204749 -0.21882106 -10.250307 0 1224600 -10.25031 -10.25031 -0.31391173 -0.24711746 -0.38377729 -0.31084043 -10.25031 0 1224700 -10.250312 -10.250312 0.009223668 -0.27887537 0.01756326 0.28898312 -10.250312 0 1224800 -10.250313 -10.250313 -0.12550707 -0.24463739 -0.15225629 0.020372466 -10.250313 0 1224900 -10.250313 -10.250313 -0.0015973778 -0.022306696 0.044157137 -0.026642574 -10.250313 0 1225000 -10.250313 -10.250313 0.017864707 0.0076895629 0.019689849 0.026214708 -10.250313 0 1225100 -10.250313 -10.250313 0.0015519689 -0.00069372881 0.0030273748 0.0023222606 -10.250313 0 1225200 -10.250313 -10.250313 0.00033940058 -0.00025691636 0.0009565817 0.0003185364 -10.250313 0 1225205 -10.250313 -10.250313 -0.00050651837 0.0003736661 -0.0011865406 -0.00070668058 -10.250313 0 Loop time of 12.6405 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2500135616 -10.2503130181 -10.2503130181 Force two-norm initial, final = 0.0657217 3.77722e-06 Force max component initial, final = 0.0618887 3.10308e-06 Final line search alpha, max atom move = 1 3.10308e-06 Iterations, force evaluations = 838 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 97.61 Neigh | 0.033415 | 0.033415 | 0.033415 | 0.0 | 0.26 Comm | 0.071549 | 0.071549 | 0.071549 | 0.0 | 0.57 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.01 Other | | 0.1957 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139454 ave 139454 max 139454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139454 Ave neighs/atom = 1202.19 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 : 1225205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225205 -10.254519 -10.254519 -8.0181608 4.9311309 -5.6203725 -23.365241 -10.254519 0 1225300 -10.254816 -10.254816 0.069495928 -0.19287859 0.20828872 0.19307766 -10.254816 0 1225400 -10.254816 -10.254816 -0.092353217 -0.097773688 0.019483782 -0.19876975 -10.254816 0 1225500 -10.254816 -10.254816 -0.053178412 -0.050784431 -0.052973598 -0.055777208 -10.254816 0 1225600 -10.254816 -10.254816 0.010078021 -0.0037076221 0.018022685 0.015919 -10.254816 0 1225700 -10.254816 -10.254816 -0.0044230504 -0.0022814398 0.019171007 -0.030158718 -10.254816 0 1225800 -10.254816 -10.254816 -0.00059075336 -0.0013002651 0.0014226081 -0.0018946031 -10.254816 0 1225900 -10.254816 -10.254816 -0.00078950026 -0.0016994892 0.0010942867 -0.0017632983 -10.254816 0 1226000 -10.254816 -10.254816 -2.6675424e-06 0.00014991618 -0.00019498051 3.7061704e-05 -10.254816 0 1226100 -10.254816 -10.254816 5.2189683e-05 0.00020653331 0.00044931824 -0.00049928251 -10.254816 0 1226200 -10.254816 -10.254816 1.5339136e-05 -7.7821034e-05 5.7721853e-05 6.6116589e-05 -10.254816 0 1226262 -10.254816 -10.254816 -5.0114383e-07 -7.0580355e-07 -4.6339785e-07 -3.342301e-07 -10.254816 0 Loop time of 15.9429 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2545190603 -10.2548164382 -10.2548164382 Force two-norm initial, final = 0.0655683 6.53043e-08 Force max component initial, final = 0.0611013 1.3276e-08 Final line search alpha, max atom move = 0.5 6.638e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 97.65 Neigh | 0.036675 | 0.036675 | 0.036675 | 0.0 | 0.23 Comm | 0.089551 | 0.089551 | 0.089551 | 0.0 | 0.56 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.2464 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139435 ave 139435 max 139435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139435 Ave neighs/atom = 1202.03 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 : 1226262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226262 -10.258452 -10.258452 -6.8532504 5.402586 -5.942109 -20.020228 -10.258452 0 1226300 -10.258659 -10.258659 -0.14675153 -0.52938774 0.53914941 -0.45001626 -10.258659 0 1226400 -10.258672 -10.258672 -0.20729125 -0.2857078 -0.55688095 0.22071501 -10.258672 0 1226500 -10.258673 -10.258673 -0.040965537 -0.043689735 -0.073915273 -0.0052916021 -10.258673 0 1226600 -10.258673 -10.258673 0.020239696 0.026402295 0.016070082 0.018246712 -10.258673 0 1226700 -10.258673 -10.258673 0.00029267854 0.026955085 -0.022588239 -0.00348881 -10.258673 0 1226800 -10.258673 -10.258673 0.00084087934 0.0021230353 -0.0054887455 0.0058883482 -10.258673 0 1226900 -10.258673 -10.258673 -0.0024987941 -0.0050220401 -0.0020375682 -0.00043677397 -10.258673 0 1227000 -10.258673 -10.258673 0.0021526514 0.0036625609 0.0040887766 -0.0012933833 -10.258673 0 1227075 -10.258673 -10.258673 -6.5202452e-07 -1.7948752e-06 3.2925899e-06 -3.4537882e-06 -10.258673 0 Loop time of 12.2356 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2584521204 -10.258673372 -10.258673372 Force two-norm initial, final = 0.0575974 3.8811e-07 Force max component initial, final = 0.0523377 9.54938e-08 Final line search alpha, max atom move = 0.5 4.77469e-08 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.942 | 11.942 | 11.942 | 0.0 | 97.60 Neigh | 0.033138 | 0.033138 | 0.033138 | 0.0 | 0.27 Comm | 0.069292 | 0.069292 | 0.069292 | 0.0 | 0.57 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.1903 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139341 ave 139341 max 139341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139341 Ave neighs/atom = 1201.22 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 : 1227075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227075 -10.260945 -10.260945 -4.204355 5.6850868 -5.8072621 -12.49089 -10.260945 0 1227100 -10.261022 -10.261022 0.95721324 1.2591769 1.0680964 0.54436646 -10.261022 0 1227200 -10.261031 -10.261031 -0.30509638 -0.2350541 -0.071420819 -0.60881421 -10.261031 0 1227300 -10.261034 -10.261034 -0.27299048 -0.2207678 -0.17601593 -0.42218771 -10.261034 0 1227400 -10.261035 -10.261035 0.060221131 0.16149054 0.2127474 -0.19357454 -10.261035 0 1227500 -10.261036 -10.261036 -0.010727575 -0.027431058 -0.012944129 0.0081924619 -10.261036 0 1227600 -10.261036 -10.261036 -0.0030054011 0.00120077 -0.0092869869 -0.00092998655 -10.261036 0 1227700 -10.261036 -10.261036 -0.0013958625 0.0013053239 -0.0037140706 -0.0017788407 -10.261036 0 1227778 -10.261036 -10.261036 -0.00019641251 0.00010417013 -0.00078970786 9.6300189e-05 -10.261036 0 Loop time of 10.6071 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 = -10.2609445865 -10.2610355282 -10.2610355282 Force two-norm initial, final = 0.0396683 2.32599e-06 Force max component initial, final = 0.0326458 2.06393e-06 Final line search alpha, max atom move = 1 2.06393e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 97.75 Neigh | 0.014537 | 0.014537 | 0.014537 | 0.0 | 0.14 Comm | 0.058832 | 0.058832 | 0.058832 | 0.0 | 0.55 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 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 : 1227778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227778 -10.261086 -10.261086 -0.018267871 5.5827014 -5.0604906 -0.57701439 -10.261086 0 1227800 -10.261095 -10.261095 0.11087223 0.12964644 0.1034684 0.099501845 -10.261095 0 1227900 -10.261096 -10.261096 0.010944161 0.037249406 -0.039436795 0.035019873 -10.261096 0 1228000 -10.261096 -10.261096 0.0094892902 -0.0074237516 -0.016925789 0.052817411 -10.261096 0 1228100 -10.261096 -10.261096 0.0034346203 0.0041139748 0.0016297363 0.0045601498 -10.261096 0 1228200 -10.261096 -10.261096 0.0023334943 0.00076818276 -0.00077272342 0.0070050234 -10.261096 0 1228300 -10.261096 -10.261096 -0.000501073 -0.00069024582 -0.00029737503 -0.00051559816 -10.261096 0 1228400 -10.261096 -10.261096 0.00031414462 0.00013340272 0.00047081561 0.00033821554 -10.261096 0 1228484 -10.261096 -10.261096 -1.2868174e-06 -1.349987e-06 -1.5138531e-06 -9.9661203e-07 -10.261096 0 Loop time of 10.6056 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610858661 -10.2610959664 -10.2610959664 Force two-norm initial, final = 0.0198871 1.06565e-07 Force max component initial, final = 0.0145886 2.25348e-08 Final line search alpha, max atom move = 0.5 1.12674e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 0.55 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228484 -10.258385 -10.258385 5.161213 4.9887072 -3.7841828 14.279115 -10.258385 0 1228500 -10.258481 -10.258481 -0.46032013 -0.77159129 -0.60635882 -0.0030102815 -10.258481 0 1228600 -10.258494 -10.258494 -0.1120593 -0.023800694 0.19160871 -0.5039859 -10.258494 0 1228700 -10.258494 -10.258494 -0.038689577 -0.0033920953 0.015153555 -0.12783019 -10.258494 0 1228800 -10.258495 -10.258495 -0.021769477 -0.0086265675 -0.01720136 -0.039480502 -10.258495 0 1228900 -10.258495 -10.258495 -0.00049405186 -0.002113616 -0.00026079898 0.00089225947 -10.258495 0 1229000 -10.258495 -10.258495 -5.2392993e-05 -8.0838607e-05 -5.8400473e-05 -1.7939898e-05 -10.258495 0 1229037 -10.258495 -10.258495 -1.4264812e-05 -4.2467881e-05 -7.8742136e-06 7.54766e-06 -10.258495 0 Loop time of 8.33325 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583846143 -10.2584945267 -10.2584945267 Force two-norm initial, final = 0.041693 1.7863e-07 Force max component initial, final = 0.0373137 1.10989e-07 Final line search alpha, max atom move = 1 1.10989e-07 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1386 | 8.1386 | 8.1386 | 0.0 | 97.66 Neigh | 0.018307 | 0.018307 | 0.018307 | 0.0 | 0.22 Comm | 0.046625 | 0.046625 | 0.046625 | 0.0 | 0.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.01 Other | | 0.129 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139398 ave 139398 max 139398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139398 Ave neighs/atom = 1201.71 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 : 1229037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229037 -10.253173 -10.253173 10.03776 3.7597903 -2.2856127 28.639102 -10.253173 0 1229100 -10.253553 -10.253553 -2.4584923 -3.7408624 -1.2340317 -2.4005829 -10.253553 0 1229200 -10.253561 -10.253561 0.23798425 0.24885626 0.21971454 0.24538196 -10.253561 0 1229300 -10.253561 -10.253561 -0.0097230428 -0.029625769 -0.014176088 0.014632729 -10.253561 0 1229400 -10.253561 -10.253561 -0.020542046 -0.19236532 0.12446816 0.0062710218 -10.253561 0 1229500 -10.253561 -10.253561 -0.0014483459 -0.018572334 0.0024405425 0.011786754 -10.253561 0 1229600 -10.253561 -10.253561 0.00047247022 0.0013932224 -0.0009073363 0.00093152455 -10.253561 0 1229700 -10.253561 -10.253561 -0.00017101031 -1.7163925e-05 -4.6966688e-05 -0.00044890032 -10.253561 0 1229757 -10.253561 -10.253561 3.5875536e-07 3.1019308e-06 -2.8542654e-06 8.2860066e-07 -10.253561 0 Loop time of 10.8232 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2531727304 -10.2535610124 -10.2535610124 Force two-norm initial, final = 0.0776191 1.36712e-07 Force max component initial, final = 0.0748517 2.76536e-08 Final line search alpha, max atom move = 0.5 1.38268e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 97.64 Neigh | 0.025673 | 0.025673 | 0.025673 | 0.0 | 0.24 Comm | 0.060791 | 0.060791 | 0.060791 | 0.0 | 0.56 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Other | | 0.1675 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139253 ave 139253 max 139253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139253 Ave neighs/atom = 1200.46 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 : 1229757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229757 -10.246435 -10.246435 13.490642 2.1850254 -0.89496688 39.181867 -10.246435 0 1229800 -10.247087 -10.247087 0.65744493 -2.4991706 -0.32138548 4.7928908 -10.247087 0 1229900 -10.24711 -10.24711 -0.32151224 -0.83345861 0.35209178 -0.48316991 -10.24711 0 1230000 -10.247114 -10.247114 0.35020745 0.60293036 0.3840977 0.063594312 -10.247114 0 1230100 -10.247116 -10.247116 -0.21526347 -0.12952769 -0.43802434 -0.078238399 -10.247116 0 1230200 -10.247119 -10.247119 -0.00052988031 -0.0053357496 -0.0016588861 0.0054049947 -10.247119 0 1230300 -10.247119 -10.247119 0.0046799252 0.0033735794 0.0038945022 0.0067716941 -10.247119 0 1230400 -10.247119 -10.247119 8.3183383e-05 0.00023627945 9.9655264e-05 -8.6384569e-05 -10.247119 0 1230500 -10.247119 -10.247119 -2.0414334e-06 -1.9451003e-06 -1.9294186e-06 -2.2497813e-06 -10.247119 0 1230502 -10.247119 -10.247119 1.520637e-06 1.5515002e-06 6.17744e-07 2.3926668e-06 -10.247119 0 Loop time of 11.2096 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2464354672 -10.2471185511 -10.2471185511 Force two-norm initial, final = 0.105155 1.11263e-08 Force max component initial, final = 0.102441 6.25506e-09 Final line search alpha, max atom move = 0.5 3.12753e-09 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 97.55 Neigh | 0.036317 | 0.036317 | 0.036317 | 0.0 | 0.32 Comm | 0.063341 | 0.063341 | 0.063341 | 0.0 | 0.57 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.01 Other | | 0.1736 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139206 ave 139206 max 139206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139206 Ave neighs/atom = 1200.05 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 : 1230502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230502 -10.239213 -10.239213 15.102059 0.58220302 0.087526266 44.636448 -10.239213 0 1230600 -10.240059 -10.240059 0.56112226 -0.23831212 0.45036078 1.4713181 -10.240059 0 1230700 -10.240061 -10.240061 0.05277163 0.046222558 0.19578856 -0.08369623 -10.240061 0 1230800 -10.240062 -10.240062 -0.056367297 -0.058064977 0.061530746 -0.17256766 -10.240062 0 1230900 -10.240062 -10.240062 0.035371981 0.078925121 -0.010895112 0.038085934 -10.240062 0 1231000 -10.240062 -10.240062 2.0250701e-05 0.0016805644 5.3222119e-05 -0.0016730344 -10.240062 0 1231100 -10.240062 -10.240062 8.3913715e-05 0.00029728528 -0.00055175544 0.0005062113 -10.240062 0 1231192 -10.240062 -10.240062 6.16566e-05 8.4028334e-05 -9.5418932e-06 0.00011048336 -10.240062 0 Loop time of 10.3932 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.239212636 -10.2400623214 -10.2400623214 Force two-norm initial, final = 0.119562 3.69432e-07 Force max component initial, final = 0.116754 2.88966e-07 Final line search alpha, max atom move = 1 2.88966e-07 Iterations, force evaluations = 690 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 97.48 Neigh | 0.040056 | 0.040056 | 0.040056 | 0.0 | 0.39 Comm | 0.059087 | 0.059087 | 0.059087 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Other | | 0.162 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139152 ave 139152 max 139152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139152 Ave neighs/atom = 1199.59 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231192 -10.232218 -10.232218 15.118324 -0.73209881 0.63274717 45.454322 -10.232218 0 1231200 -10.232803 -10.232803 -1.8897138 0.22773335 0.73446718 -6.6313419 -10.232803 0 1231300 -10.233075 -10.233075 -0.36974873 -0.25311195 -0.57195243 -0.28418181 -10.233075 0 1231400 -10.233079 -10.233079 0.068959074 0.25017957 -0.060518391 0.01721605 -10.233079 0 1231500 -10.233079 -10.233079 0.019128888 0.035247781 0.02917916 -0.0070402775 -10.233079 0 1231600 -10.233079 -10.233079 0.0078222732 -0.0022653915 0.031404423 -0.0056722118 -10.233079 0 1231700 -10.233079 -10.233079 -0.015885502 -0.020451045 -0.021307158 -0.0058983029 -10.233079 0 1231800 -10.233079 -10.233079 0.00010734171 7.8940947e-05 -0.00083062601 0.0010737102 -10.233079 0 1231900 -10.233079 -10.233079 3.63226e-06 -3.056745e-05 -5.5100988e-05 9.6565219e-05 -10.233079 0 1232000 -10.233079 -10.233079 0.00046158433 -0.00052298327 0.0014669417 0.00044079452 -10.233079 0 1232100 -10.233079 -10.233079 7.0853556e-05 0.00067216886 -0.00050459292 4.498473e-05 -10.233079 0 1232121 -10.233079 -10.233079 0.00014439159 0.00069983481 -0.00042943026 0.0001627702 -10.233079 0 Loop time of 14.0003 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2322178733 -10.2330794664 -10.2330794664 Force two-norm initial, final = 0.121756 2.19802e-06 Force max component initial, final = 0.118955 1.83269e-06 Final line search alpha, max atom move = 1 1.83269e-06 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 97.51 Neigh | 0.051272 | 0.051272 | 0.051272 | 0.0 | 0.37 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.57 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.01 Other | | 0.2173 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 1197.63 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 : 1232121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232121 -10.225827 -10.225827 14.168968 -1.6211277 0.90025831 43.227775 -10.225827 0 1232200 -10.226584 -10.226584 -0.95831181 1.6748512 -1.5139103 -3.0358763 -10.226584 0 1232300 -10.226591 -10.226591 0.052051983 0.099073737 -0.042975184 0.1000574 -10.226591 0 1232400 -10.226593 -10.226593 -0.0055424977 -0.034970286 -0.11733493 0.13567773 -10.226593 0 1232500 -10.226595 -10.226595 0.022853249 0.232505 -0.1121725 -0.051772749 -10.226595 0 1232600 -10.226596 -10.226596 0.0012694028 0.057899187 -0.07031113 0.016220151 -10.226596 0 1232700 -10.226596 -10.226596 0.062932046 0.083973335 0.050119132 0.054703669 -10.226596 0 1232800 -10.226596 -10.226596 0.0062271848 -0.0051988526 0.0082698118 0.015610595 -10.226596 0 1232900 -10.226596 -10.226596 0.00022750912 -0.0012607802 -0.00050034162 0.0024436492 -10.226596 0 1233000 -10.226596 -10.226596 2.468542e-06 -2.8577959e-06 -9.2094632e-06 1.9472885e-05 -10.226596 0 1233011 -10.226596 -10.226596 -5.9950717e-06 -1.8154991e-06 -4.0598945e-06 -1.2109822e-05 -10.226596 0 Loop time of 13.3926 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.225827184 -10.2265956034 -10.2265956034 Force two-norm initial, final = 0.115849 3.44709e-08 Force max component initial, final = 0.113189 3.17075e-08 Final line search alpha, max atom move = 1 3.17075e-08 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 97.63 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 0.24 Comm | 0.075452 | 0.075452 | 0.075452 | 0.0 | 0.56 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01 Other | | 0.2084 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138937 ave 138937 max 138937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138937 Ave neighs/atom = 1197.73 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 : 1233011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233011 -10.228606 -10.228606 -4.0050052 -0.90560606 1.1423127 -12.251722 -10.228606 0 1233100 -10.228678 -10.228678 -0.13822101 0.070947559 -0.13768557 -0.34792503 -10.228678 0 1233200 -10.228679 -10.228679 -0.038053212 -0.14401904 0.07397022 -0.04411081 -10.228679 0 1233300 -10.228679 -10.228679 0.12732344 0.10729449 0.10139156 0.17328427 -10.228679 0 1233400 -10.228679 -10.228679 0.0090646733 0.014179622 -0.013244403 0.026258801 -10.228679 0 1233500 -10.228679 -10.228679 0.0007482528 -0.0022095867 -0.0024011587 0.0068555037 -10.228679 0 1233569 -10.228679 -10.228679 -0.00048800002 3.0996475e-05 -0.00063518518 -0.00085981137 -10.228679 0 Loop time of 8.39677 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2286061312 -10.2286793256 -10.2286793256 Force two-norm initial, final = 0.0330237 3.19924e-06 Force max component initial, final = 0.0320971 2.25256e-06 Final line search alpha, max atom move = 1 2.25256e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2077 | 8.2077 | 8.2077 | 0.0 | 97.75 Neigh | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.13 Comm | 0.046571 | 0.046571 | 0.046571 | 0.0 | 0.55 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.01 Other | | 0.1307 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 1197.84 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233569 -10.222321 -10.222321 12.506984 -2.304629 1.2864762 38.539104 -10.222321 0 1233600 -10.222888 -10.222888 -0.098882294 3.0630056 -5.3187729 1.9591204 -10.222888 0 1233700 -10.222934 -10.222934 -0.0041200325 0.025178653 0.013206172 -0.050744922 -10.222934 0 1233800 -10.222934 -10.222934 0.006153342 -0.010770981 0.019662849 0.0095681587 -10.222934 0 1233900 -10.222934 -10.222934 0.0072133213 8.955543e-05 0.022678734 -0.0011283256 -10.222934 0 1234000 -10.222934 -10.222934 0.00016351634 0.00050196183 0.0011902927 -0.0012017055 -10.222934 0 1234100 -10.222934 -10.222934 0.0017310649 0.0019760021 0.0016441778 0.0015730148 -10.222934 0 1234200 -10.222934 -10.222934 3.8683769e-05 0.00026059017 -0.00029951141 0.00015497255 -10.222934 0 1234275 -10.222934 -10.222934 -2.0483245e-07 2.9280716e-07 -4.0805436e-07 -4.9925013e-07 -10.222934 0 Loop time of 10.6435 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2223205236 -10.222934407 -10.222934407 Force two-norm initial, final = 0.103423 9.47637e-08 Force max component initial, final = 0.100947 2.2768e-08 Final line search alpha, max atom move = 0.5 1.1384e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 97.38 Neigh | 0.051497 | 0.051497 | 0.051497 | 0.0 | 0.48 Comm | 0.06098 | 0.06098 | 0.06098 | 0.0 | 0.57 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139149 ave 139149 max 139149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139149 Ave neighs/atom = 1199.56 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234275 -10.217496 -10.217496 10.828097 -2.4196816 1.1837678 33.720204 -10.217496 0 1234300 -10.217911 -10.217911 4.0246852 4.688183 -0.38570591 7.7715784 -10.217911 0 1234400 -10.217966 -10.217966 0.16553538 0.17261208 -0.39618557 0.72017961 -10.217966 0 1234500 -10.217967 -10.217967 -0.006438974 0.11724582 -0.078239031 -0.058323715 -10.217967 0 1234600 -10.217967 -10.217967 0.0056296642 -0.053284942 0.10369755 -0.033523617 -10.217967 0 1234700 -10.217967 -10.217967 -0.0058029866 0.037929636 -0.014324849 -0.041013746 -10.217967 0 1234800 -10.217967 -10.217967 -8.2151462e-05 -0.00032288486 -0.00052513871 0.00060156919 -10.217967 0 1234871 -10.217967 -10.217967 -6.37198e-05 -8.6754699e-05 -0.00010847569 4.0709903e-06 -10.217967 0 Loop time of 8.97101 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2174957815 -10.2179674876 -10.2179674876 Force two-norm initial, final = 0.0905628 4.51178e-07 Force max component initial, final = 0.0883672 2.8438e-07 Final line search alpha, max atom move = 0.5 1.4219e-07 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7431 | 8.7431 | 8.7431 | 0.0 | 97.46 Neigh | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.42 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 0.57 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.1387 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139069 ave 139069 max 139069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139069 Ave neighs/atom = 1198.87 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 : 1234871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234871 -10.213484 -10.213484 9.0306262 -2.3338239 1.0163379 28.409365 -10.213484 0 1234900 -10.213791 -10.213791 -0.21120474 -0.29480247 -1.0928658 0.75405406 -10.213791 0 1235000 -10.213811 -10.213811 0.37506952 -0.27401239 -0.063926538 1.4631475 -10.213811 0 1235100 -10.213821 -10.213821 -0.010260306 -0.0042070187 -0.04280321 0.016229309 -10.213821 0 1235200 -10.213821 -10.213821 0.040407079 0.034045776 0.080262139 0.0069133213 -10.213821 0 1235300 -10.213821 -10.213821 -0.0063744624 -0.017884381 -0.020653497 0.019414491 -10.213821 0 1235400 -10.213821 -10.213821 -0.0024118671 -0.00066274892 -0.0022724466 -0.0043004056 -10.213821 0 1235500 -10.213821 -10.213821 0.0011154694 0.0027577547 0.0014170349 -0.00082838139 -10.213821 0 1235577 -10.213821 -10.213821 -2.5612245e-08 8.598326e-08 -1.7525734e-07 1.2437339e-08 -10.213821 0 Loop time of 10.6143 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2134841545 -10.2138209533 -10.2138209533 Force two-norm initial, final = 0.0763562 2.91164e-08 Force max component initial, final = 0.0744815 6.65213e-09 Final line search alpha, max atom move = 0.5 3.32606e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.60 Neigh | 0.029022 | 0.029022 | 0.029022 | 0.0 | 0.27 Comm | 0.059831 | 0.059831 | 0.059831 | 0.0 | 0.56 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.01 Other | | 0.1652 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139066 ave 139066 max 139066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139066 Ave neighs/atom = 1198.84 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 : 1235577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235577 -10.210272 -10.210272 7.2409455 -2.0244368 0.84234666 22.904927 -10.210272 0 1235600 -10.210466 -10.210466 -0.58974852 -0.4918673 -0.37399239 -0.90338586 -10.210466 0 1235700 -10.210492 -10.210492 -0.0048847878 0.26957574 -0.65705067 0.37282057 -10.210492 0 1235800 -10.210493 -10.210493 0.005031683 -0.21090604 0.012392838 0.21360825 -10.210493 0 1235900 -10.210493 -10.210493 0.022402112 -0.09465101 0.087795563 0.074061784 -10.210493 0 1236000 -10.210493 -10.210493 0.046080098 0.057021177 0.016224047 0.064995071 -10.210493 0 1236100 -10.210493 -10.210493 0.052444358 0.050043387 0.06838422 0.038905465 -10.210493 0 1236200 -10.210493 -10.210493 0.022159169 0.021373165 0.027642598 0.017461742 -10.210493 0 1236300 -10.210493 -10.210493 -0.0062543404 -0.0058049352 -0.0057924593 -0.0071656267 -10.210493 0 1236400 -10.210493 -10.210493 -2.8485057e-05 4.8928112e-05 -0.00047034636 0.00033596308 -10.210493 0 1236500 -10.210493 -10.210493 -1.5042168e-05 -1.3410627e-05 -3.6999122e-05 5.2832458e-06 -10.210493 0 1236600 -10.210493 -10.210493 -2.8198479e-06 -3.1569436e-06 -3.5184073e-06 -1.7841929e-06 -10.210493 0 1236634 -10.210493 -10.210493 1.2933062e-09 -4.8014938e-10 8.1461702e-09 -3.7861023e-09 -10.210493 0 Loop time of 15.9031 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.210271738 -10.2104932207 -10.2104932207 Force two-norm initial, final = 0.0615962 2.46598e-09 Force max component initial, final = 0.0600726 5.72909e-10 Final line search alpha, max atom move = 0.5 2.86454e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 97.81 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 0.07 Comm | 0.087902 | 0.087902 | 0.087902 | 0.0 | 0.55 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.248 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138942 ave 138942 max 138942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138942 Ave neighs/atom = 1197.78 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236634 -10.207834 -10.207834 5.4680563 -1.6591872 0.64987839 17.413478 -10.207834 0 1236700 -10.20796 -10.20796 0.42040791 0.18386093 0.37291366 0.70444915 -10.20796 0 1236800 -10.207963 -10.207963 0.15591089 -0.06711701 0.31610769 0.21874198 -10.207963 0 1236900 -10.207963 -10.207963 0.11139518 -0.033142045 0.22951833 0.13780927 -10.207963 0 1237000 -10.207964 -10.207964 0.0021140019 0.0027698657 0.0050574388 -0.0014852986 -10.207964 0 1237100 -10.207964 -10.207964 -0.0035915826 -0.015973583 -0.015378268 0.020577103 -10.207964 0 1237200 -10.207964 -10.207964 0.0049877837 0.0065479177 0.012829318 -0.0044138849 -10.207964 0 1237300 -10.207964 -10.207964 -0.0046069923 -0.0039459282 -0.0061143688 -0.0037606799 -10.207964 0 1237400 -10.207964 -10.207964 0.00045390788 -0.0011315488 0.00022090688 0.0022723656 -10.207964 0 1237500 -10.207964 -10.207964 1.0600225e-05 2.6181509e-05 9.5696018e-06 -3.9504353e-06 -10.207964 0 1237600 -10.207964 -10.207964 1.777742e-05 2.9920679e-05 3.00759e-05 -6.6643188e-06 -10.207964 0 1237684 -10.207964 -10.207964 1.39155e-07 6.1394013e-07 2.3919525e-07 -4.3567038e-07 -10.207964 0 Loop time of 15.7709 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2078341988 -10.2079642574 -10.2079642574 Force two-norm initial, final = 0.0468612 2.14027e-09 Force max component initial, final = 0.0456841 1.61108e-09 Final line search alpha, max atom move = 1 1.61108e-09 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 97.69 Neigh | 0.029607 | 0.029607 | 0.029607 | 0.0 | 0.19 Comm | 0.087812 | 0.087812 | 0.087812 | 0.0 | 0.56 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.2452 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139002 ave 139002 max 139002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139002 Ave neighs/atom = 1198.29 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 : 1237684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237684 -10.206146 -10.206146 3.7816334 -1.1694327 0.45128311 12.06305 -10.206146 0 1237700 -10.2062 -10.2062 0.96540615 2.1071258 -0.93813001 1.7272226 -10.2062 0 1237800 -10.206208 -10.206208 0.17046976 0.27398134 0.030054941 0.20737301 -10.206208 0 1237900 -10.206209 -10.206209 0.09237663 0.092643474 -0.00087599671 0.18536241 -10.206209 0 1238000 -10.206209 -10.206209 0.071238863 0.13775979 -0.031837177 0.10779398 -10.206209 0 1238100 -10.20621 -10.20621 -0.0063086604 0.003536193 -0.0099298219 -0.012532352 -10.20621 0 1238200 -10.20621 -10.20621 -0.0032906591 -0.002502943 0.0049986286 -0.012367663 -10.20621 0 1238300 -10.20621 -10.20621 0.0001205566 -0.0015072298 0.00012802849 0.0017408711 -10.20621 0 1238400 -10.20621 -10.20621 0.00041299521 -0.00024320993 0.0002920779 0.0011901176 -10.20621 0 1238500 -10.20621 -10.20621 0.0005255508 -0.00049415624 0.00089944866 0.00117136 -10.20621 0 1238600 -10.20621 -10.20621 0.00012913608 -0.00029942826 0.00029055122 0.00039628526 -10.20621 0 1238627 -10.20621 -10.20621 -3.506956e-05 -7.4619499e-05 5.6129688e-05 -8.6718869e-05 -10.20621 0 Loop time of 14.1289 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2061462843 -10.2062099514 -10.2062099514 Force two-norm initial, final = 0.0324712 3.75592e-07 Force max component initial, final = 0.0316548 2.2756e-07 Final line search alpha, max atom move = 1 2.2756e-07 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 97.77 Neigh | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.11 Comm | 0.078697 | 0.078697 | 0.078697 | 0.0 | 0.56 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.01 Other | | 0.2198 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 1198.1 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238627 -10.205188 -10.205188 2.1291986 -0.67370714 0.24383281 6.8174701 -10.205188 0 1238700 -10.205208 -10.205208 0.25179689 0.64537858 -0.095193693 0.20520578 -10.205208 0 1238800 -10.205209 -10.205209 0.041814171 0.21066801 -0.094489527 0.0092640329 -10.205209 0 1238900 -10.205209 -10.205209 -0.0086842964 0.01895423 0.0064663931 -0.051473513 -10.205209 0 1239000 -10.205209 -10.205209 -0.0026691694 0.018089843 0.031824146 -0.057921496 -10.205209 0 1239100 -10.205209 -10.205209 0.0036149307 0.0028476421 0.0048791617 0.0031179882 -10.205209 0 1239200 -10.205209 -10.205209 -0.00028723458 0.00059806942 -0.0021328812 0.00067310803 -10.205209 0 1239298 -10.205209 -10.205209 0.00018601224 -1.0007607e-05 0.00012986179 0.00043818254 -10.205209 0 Loop time of 10.0599 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2051878567 -10.205209188 -10.205209188 Force two-norm initial, final = 0.0183661 1.20082e-06 Force max component initial, final = 0.0178928 1.15003e-06 Final line search alpha, max atom move = 1 1.15003e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8351 | 9.8351 | 9.8351 | 0.0 | 97.77 Neigh | 0.010956 | 0.010956 | 0.010956 | 0.0 | 0.11 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 0.55 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.1572 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138919 ave 138919 max 138919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138919 Ave neighs/atom = 1197.58 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 : 1239298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239298 -10.204947 -10.204947 0.55218215 -0.1634042 0.057987986 1.7619627 -10.204947 0 1239300 -10.204947 -10.204947 0.11227673 0.26694304 0.2391571 -0.16926995 -10.204947 0 1239400 -10.204949 -10.204949 -0.062575006 -0.037551276 0.047629871 -0.19780361 -10.204949 0 1239500 -10.204949 -10.204949 -0.0031398407 -0.0086948874 -0.023440519 0.022715885 -10.204949 0 1239600 -10.204949 -10.204949 0.0005655238 0.00081437736 0.0010525318 -0.00017033776 -10.204949 0 1239700 -10.204949 -10.204949 -4.7925197e-05 -6.8971527e-05 -4.9974851e-05 -2.4829214e-05 -10.204949 0 1239800 -10.204949 -10.204949 -5.5811625e-06 -6.5688783e-06 -5.6128696e-06 -4.5617395e-06 -10.204949 0 1239900 -10.204949 -10.204949 -2.0071415e-07 -1.6716828e-07 -2.2351007e-07 -2.1146411e-07 -10.204949 0 1239987 -10.204949 -10.204949 -1.1338859e-10 2.4612252e-11 -2.5198903e-11 -3.3957911e-10 -10.204949 0 Loop time of 10.3276 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2049467872 -10.2049490472 -10.2049490472 Force two-norm initial, final = 0.00479719 1.02824e-12 Force max component initial, final = 0.0046248 8.91327e-13 Final line search alpha, max atom move = 1 8.91327e-13 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.109 | 10.109 | 10.109 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056612 | 0.056612 | 0.056612 | 0.0 | 0.55 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1607 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239987 -10.20542 -10.20542 -0.98669154 0.33433805 -0.13470571 -3.159707 -10.20542 0 1240000 -10.205425 -10.205425 -0.028113088 -0.23183346 0.081063188 0.066431009 -10.205425 0 1240100 -10.205426 -10.205426 -0.015109529 -0.045087549 -0.042945455 0.042704417 -10.205426 0 1240200 -10.205426 -10.205426 -0.0079863029 -0.014701622 -0.016931447 0.0076741604 -10.205426 0 1240300 -10.205426 -10.205426 -0.0015046758 -0.0021129302 -0.00069000217 -0.001711095 -10.205426 0 1240400 -10.205426 -10.205426 0.0011009128 0.0015035249 0.0017468815 5.2332139e-05 -10.205426 0 1240444 -10.205426 -10.205426 1.1486477e-05 -6.3975418e-05 -2.1924901e-06 0.00010062734 -10.205426 0 Loop time of 6.86066 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2054204696 -10.2054258988 -10.2054258988 Force two-norm initial, final = 0.00854349 3.16988e-07 Force max component initial, final = 0.0082938 2.64133e-07 Final line search alpha, max atom move = 1 2.64133e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7114 | 6.7114 | 6.7114 | 0.0 | 97.82 Neigh | 0.0037291 | 0.0037291 | 0.0037291 | 0.0 | 0.05 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 0.55 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Other | | 0.107 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240444 -10.206616 -10.206616 -2.4925209 0.80118928 -0.30540593 -7.973346 -10.206616 0 1240500 -10.206645 -10.206645 0.08257344 0.088541964 -0.43403798 0.59321634 -10.206645 0 1240600 -10.206646 -10.206646 -0.10346096 -0.23547403 -0.1316959 0.05678707 -10.206646 0 1240700 -10.206646 -10.206646 0.036992799 0.024672949 -0.144293 0.23059845 -10.206646 0 1240800 -10.206646 -10.206646 0.0015516881 0.0080037376 0.012352753 -0.015701426 -10.206646 0 1240900 -10.206646 -10.206646 -0.0052064272 -0.001179684 -0.004896169 -0.0095434286 -10.206646 0 1241000 -10.206646 -10.206646 0.00010650066 0.00076024268 0.002474729 -0.0029154697 -10.206646 0 1241100 -10.206646 -10.206646 0.0020822591 0.011368086 0.0068714103 -0.011992718 -10.206646 0 1241200 -10.206646 -10.206646 -0.00051136692 -0.0023062059 0.00047769171 0.00029441348 -10.206646 0 1241300 -10.206646 -10.206646 -2.5986244e-05 0.0004187183 -0.00032363936 -0.00017303767 -10.206646 0 1241400 -10.206646 -10.206646 1.182651e-06 8.7029213e-06 2.5347791e-06 -7.6897474e-06 -10.206646 0 1241500 -10.206646 -10.206646 -7.5353716e-10 -1.8719709e-09 4.9411581e-10 -8.8275642e-10 -10.206646 0 1241501 -10.206646 -10.206646 -7.5353716e-10 -1.8719709e-09 4.9411581e-10 -8.8275642e-10 -10.206646 0 Loop time of 15.854 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2066160328 -10.2066463783 -10.2066463783 Force two-norm initial, final = 0.0214765 1.12564e-09 Force max component initial, final = 0.020928 1.96631e-10 Final line search alpha, max atom move = 0.5 9.83155e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 97.80 Neigh | 0.011191 | 0.011191 | 0.011191 | 0.0 | 0.07 Comm | 0.087975 | 0.087975 | 0.087975 | 0.0 | 0.55 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.2475 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138856 ave 138856 max 138856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138856 Ave neighs/atom = 1197.03 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241501 -10.208549 -10.208549 -3.9738397 1.2336596 -0.48467002 -12.670509 -10.208549 0 1241600 -10.208626 -10.208626 0.020225298 0.062286535 0.0012363123 -0.0028469546 -10.208626 0 1241700 -10.208626 -10.208626 -0.0031466085 -0.0018909254 -0.0035745714 -0.0039743287 -10.208626 0 1241800 -10.208626 -10.208626 -0.0047434324 -0.0037952126 -0.0065694358 -0.0038656488 -10.208626 0 1241843 -10.208626 -10.208626 3.3088251e-05 6.3303726e-05 0.0010275846 -0.00099162354 -10.208626 0 Loop time of 5.14797 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2085493776 -10.2086260832 -10.2086260832 Force two-norm initial, final = 0.0341062 4.02467e-06 Force max component initial, final = 0.033253 2.69638e-06 Final line search alpha, max atom move = 1 2.69638e-06 Iterations, force evaluations = 342 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0198 | 5.0198 | 5.0198 | 0.0 | 97.51 Neigh | 0.018452 | 0.018452 | 0.018452 | 0.0 | 0.36 Comm | 0.029184 | 0.029184 | 0.029184 | 0.0 | 0.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Other | | 0.08008 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 1197.53 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 : 1241843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241843 -10.211243 -10.211243 -5.4214762 1.5939666 -0.64217832 -17.216217 -10.211243 0 1241900 -10.211383 -10.211383 0.040409765 -0.78755284 -0.064973428 0.97375557 -10.211383 0 1242000 -10.211387 -10.211387 -0.074819941 -0.096140218 -0.026434401 -0.10188521 -10.211387 0 1242100 -10.211387 -10.211387 -0.072345523 -0.16480007 0.0081929279 -0.060429424 -10.211387 0 1242200 -10.211387 -10.211387 0.0012872478 0.0011405718 0.00097842406 0.0017427474 -10.211387 0 1242300 -10.211387 -10.211387 0.005841315 0.0040484239 0.002744319 0.010731202 -10.211387 0 1242400 -10.211387 -10.211387 0.00025398232 -6.9013907e-05 5.1791605e-05 0.00077916926 -10.211387 0 1242500 -10.211387 -10.211387 9.8247837e-05 0.0001984902 -0.00018205419 0.0002783075 -10.211387 0 1242554 -10.211387 -10.211387 3.6824062e-07 -3.5880512e-06 -6.480849e-06 1.1173622e-05 -10.211387 0 Loop time of 10.6843 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2112427664 -10.2113869852 -10.2113869852 Force two-norm initial, final = 0.0463191 8.69579e-08 Force max component initial, final = 0.0451744 2.9319e-08 Final line search alpha, max atom move = 0.5 1.46595e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 97.74 Neigh | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.14 Comm | 0.059294 | 0.059294 | 0.059294 | 0.0 | 0.55 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.1668 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138985 ave 138985 max 138985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138985 Ave neighs/atom = 1198.15 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 : 1242554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242554 -10.214721 -10.214721 -6.8908451 1.8245424 -0.79282415 -21.704254 -10.214721 0 1242600 -10.214944 -10.214944 -0.11198385 0.97928635 -1.5455704 0.23033252 -10.214944 0 1242700 -10.214953 -10.214953 0.13928654 0.20550886 -0.032637107 0.24498786 -10.214953 0 1242800 -10.214954 -10.214954 0.0188007 0.013518409 0.029957972 0.01292572 -10.214954 0 1242900 -10.214954 -10.214954 -0.0028368994 -0.010652962 -0.018884304 0.021026568 -10.214954 0 1243000 -10.214954 -10.214954 -0.0052948976 -0.0036859296 -0.0036698483 -0.008528915 -10.214954 0 1243100 -10.214954 -10.214954 -0.010094832 -0.0087191596 -0.0086193597 -0.012945978 -10.214954 0 1243200 -10.214954 -10.214954 -0.0058347499 -0.008009754 -0.0080661245 -0.001428371 -10.214954 0 1243300 -10.214954 -10.214954 -0.0034051828 -0.00098450986 -0.0048042309 -0.0044268078 -10.214954 0 1243400 -10.214954 -10.214954 -7.3585242e-06 -1.590056e-05 -2.4344961e-06 -3.740517e-06 -10.214954 0 1243500 -10.214954 -10.214954 -5.9213176e-08 -9.9115016e-08 -3.577714e-07 2.7924689e-07 -10.214954 0 1243572 -10.214954 -10.214954 -7.9097909e-09 -1.7061473e-08 -6.5957047e-09 -7.2195353e-11 -10.214954 0 Loop time of 15.2967 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2147210708 -10.2149536341 -10.2149536341 Force two-norm initial, final = 0.0583411 4.80813e-11 Force max component initial, final = 0.0569362 4.47408e-11 Final line search alpha, max atom move = 1 4.47408e-11 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 97.71 Neigh | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.17 Comm | 0.08512 | 0.08512 | 0.08512 | 0.0 | 0.56 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.01 Other | | 0.2385 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139060 ave 139060 max 139060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139060 Ave neighs/atom = 1198.79 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243572 -10.219004 -10.219004 -8.277866 1.9600508 -0.92941096 -25.864238 -10.219004 0 1243600 -10.219312 -10.219312 -0.59676885 0.31129646 -1.3070364 -0.79456657 -10.219312 0 1243700 -10.219336 -10.219336 0.0014708158 0.1359608 -0.29327226 0.1617239 -10.219336 0 1243800 -10.219339 -10.219339 0.11194572 0.14786864 0.045179919 0.14278862 -10.219339 0 1243900 -10.219342 -10.219342 0.017132879 0.0082659314 0.012175367 0.030957338 -10.219342 0 1244000 -10.219342 -10.219342 -0.0016156211 0.0065804203 -0.004013046 -0.0074142376 -10.219342 0 1244100 -10.219342 -10.219342 -0.00018442774 -1.0553198e-06 -0.000269688 -0.00028253991 -10.219342 0 1244200 -10.219342 -10.219342 -0.00014125739 -8.0826927e-05 -1.5252905e-05 -0.00032769233 -10.219342 0 1244300 -10.219342 -10.219342 1.1680244e-05 6.9097369e-05 4.4690896e-05 -7.8747534e-05 -10.219342 0 1244400 -10.219342 -10.219342 1.0572802e-07 -1.6115718e-07 9.5911093e-07 -4.8076969e-07 -10.219342 0 1244500 -10.219342 -10.219342 4.8434249e-08 2.5731004e-08 1.3256979e-07 -1.2998043e-08 -10.219342 0 1244600 -10.219342 -10.219342 5.6553515e-08 4.536065e-08 1.0134981e-07 2.2950081e-08 -10.219342 0 1244630 -10.219342 -10.219342 6.3008262e-09 6.673581e-09 6.1994027e-09 6.0294949e-09 -10.219342 0 Loop time of 15.9056 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2190035162 -10.219341937 -10.219341937 Force two-norm initial, final = 0.0694826 3.43433e-11 Force max component initial, final = 0.067827 1.74933e-11 Final line search alpha, max atom move = 0.5 8.74666e-12 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 97.61 Neigh | 0.043065 | 0.043065 | 0.043065 | 0.0 | 0.27 Comm | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.56 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.2469 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138944 ave 138944 max 138944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138944 Ave neighs/atom = 1197.79 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244630 -10.224087 -10.224087 -9.6197348 1.9220575 -1.0446683 -29.736593 -10.224087 0 1244700 -10.224532 -10.224532 0.38486142 0.003533573 0.25596887 0.89508182 -10.224532 0 1244800 -10.22454 -10.22454 0.15933916 -0.018728034 0.023090221 0.47365528 -10.22454 0 1244900 -10.224542 -10.224542 0.15532435 0.17317912 0.43044929 -0.13765535 -10.224542 0 1245000 -10.224543 -10.224543 -0.36640899 -0.46380919 -0.34026937 -0.29514841 -10.224543 0 1245100 -10.224544 -10.224544 -0.03686814 -0.031726629 -0.041411306 -0.037466487 -10.224544 0 1245200 -10.224544 -10.224544 0.026283654 0.033912134 0.015800022 0.029138804 -10.224544 0 1245300 -10.224544 -10.224544 0.0019948341 0.0029968438 0.0018581549 0.0011295036 -10.224544 0 1245400 -10.224544 -10.224544 6.7427263e-05 0.00052200046 -0.0009883512 0.00066863253 -10.224544 0 1245500 -10.224544 -10.224544 6.8929819e-05 2.9245194e-06 0.00010779301 9.6071927e-05 -10.224544 0 1245600 -10.224544 -10.224544 0.00013714967 0.00018560904 0.00015335434 7.2485626e-05 -10.224544 0 1245601 -10.224544 -10.224544 1.3083185e-05 0.00011842327 -0.00021569257 0.00013651886 -10.224544 0 Loop time of 14.6248 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2240869444 -10.2245438017 -10.2245438017 Force two-norm initial, final = 0.0798211 7.42538e-07 Force max component initial, final = 0.0779518 5.65196e-07 Final line search alpha, max atom move = 1 5.65196e-07 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.261 | 14.261 | 14.261 | 0.0 | 97.51 Neigh | 0.051868 | 0.051868 | 0.051868 | 0.0 | 0.35 Comm | 0.082995 | 0.082995 | 0.082995 | 0.0 | 0.57 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.01 Other | | 0.2274 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138870 ave 138870 max 138870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138870 Ave neighs/atom = 1197.16 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 : 1245601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245601 -10.229923 -10.229923 -10.771657 1.733951 -1.0763531 -32.972568 -10.229923 0 1245700 -10.230483 -10.230483 -0.28187568 0.56001245 -0.603247 -0.80239249 -10.230483 0 1245800 -10.230497 -10.230497 0.35273197 0.43776379 0.28433286 0.33609926 -10.230497 0 1245900 -10.230497 -10.230497 -0.0062745583 -0.0029283459 0.0010816938 -0.016977023 -10.230497 0 1246000 -10.230497 -10.230497 -0.0041770933 -0.003605005 -0.0024432012 -0.0064830736 -10.230497 0 1246076 -10.230497 -10.230497 0.002838019 0.0029016477 0.0035652181 0.0020471913 -10.230497 0 Loop time of 7.2003 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2299227997 -10.2304969554 -10.2304969554 Force two-norm initial, final = 0.0884415 1.32475e-05 Force max component initial, final = 0.0863962 9.33772e-06 Final line search alpha, max atom move = 1 9.33772e-06 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9749 | 6.9749 | 6.9749 | 0.0 | 96.87 Neigh | 0.070237 | 0.070237 | 0.070237 | 0.0 | 0.98 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 0.60 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.01 Other | | 0.1114 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 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 : 1246076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246076 -10.23637 -10.23637 -11.616967 1.287282 -0.99757653 -35.140607 -10.23637 0 1246100 -10.236957 -10.236957 -0.60799851 0.82672311 0.33337098 -2.9840896 -10.236957 0 1246200 -10.237032 -10.237032 0.094266238 -0.17369269 -0.28963712 0.74612852 -10.237032 0 1246300 -10.237036 -10.237036 -0.0076260694 -0.013405613 -0.004199934 -0.0052726614 -10.237036 0 1246400 -10.237036 -10.237036 0.072034518 0.11834006 0.022839333 0.074924164 -10.237036 0 1246500 -10.237036 -10.237036 -0.0059374683 -0.00053019345 -0.0069188242 -0.010363387 -10.237036 0 1246600 -10.237036 -10.237036 0.0033964526 0.0083639822 -0.0012238447 0.0030492202 -10.237036 0 1246700 -10.237036 -10.237036 0.00043932072 0.00045773346 0.0035467945 -0.0026865658 -10.237036 0 1246782 -10.237036 -10.237036 -2.3562177e-06 -3.9437811e-06 -2.5884485e-06 -5.3642364e-07 -10.237036 0 Loop time of 10.6477 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2363700898 -10.2370360833 -10.2370360833 Force two-norm initial, final = 0.0941851 3.3227e-07 Force max component initial, final = 0.0920321 8.71566e-08 Final line search alpha, max atom move = 0.5 4.35783e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.45 Neigh | 0.044689 | 0.044689 | 0.044689 | 0.0 | 0.42 Comm | 0.06088 | 0.06088 | 0.06088 | 0.0 | 0.57 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1651 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139006 ave 139006 max 139006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139006 Ave neighs/atom = 1198.33 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 : 1246782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246782 -10.243132 -10.243132 -11.888144 0.57441391 -0.72605824 -35.512789 -10.243132 0 1246800 -10.243716 -10.243716 0.84835077 0.29102442 2.0348843 0.21914356 -10.243716 0 1246900 -10.243812 -10.243812 0.4266494 0.38965097 0.11706551 0.77323174 -10.243812 0 1247000 -10.243818 -10.243818 0.25897535 0.45787806 0.09108395 0.22796404 -10.243818 0 1247100 -10.243822 -10.243822 0.47156942 0.64603413 -0.15006125 0.91873538 -10.243822 0 1247200 -10.243826 -10.243826 -0.027861443 -0.0083503319 -0.08868794 0.013453944 -10.243826 0 1247300 -10.243826 -10.243826 0.0089832664 0.0017459939 0.0063572444 0.018846561 -10.243826 0 1247400 -10.243826 -10.243826 -0.00051938507 0.0016017396 0.0027076051 -0.0058675 -10.243826 0 1247500 -10.243826 -10.243826 0.00092047064 -0.00098612316 0.0023411557 0.0014063794 -10.243826 0 1247600 -10.243826 -10.243826 -0.0002553392 0.00041620604 -0.00087089736 -0.00031132629 -10.243826 0 1247700 -10.243826 -10.243826 2.3807026e-05 2.2854361e-05 3.3150585e-05 1.5416131e-05 -10.243826 0 1247800 -10.243826 -10.243826 -1.3588227e-07 -2.0934791e-07 -1.5067073e-07 -4.7628163e-08 -10.243826 0 1247900 -10.243826 -10.243826 -5.066756e-09 -1.5016331e-08 -1.5914398e-08 1.5730461e-08 -10.243826 0 1248000 -10.243826 -10.243826 3.2771706e-08 2.8765002e-08 2.5424955e-08 4.4125161e-08 -10.243826 0 1248100 -10.243826 -10.243826 3.619248e-10 1.3631365e-09 1.2657449e-09 -1.543107e-09 -10.243826 0 1248182 -10.243826 -10.243826 -3.5839009e-10 -6.615277e-10 -8.4141871e-10 4.2777615e-10 -10.243826 0 Loop time of 21.1341 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2431315817 -10.2438255996 -10.2438255996 Force two-norm initial, final = 0.0951287 3.12522e-12 Force max component initial, final = 0.0929592 2.20152e-12 Final line search alpha, max atom move = 1 2.20152e-12 Iterations, force evaluations = 1400 2797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.638 | 20.638 | 20.638 | 0.0 | 97.65 Neigh | 0.048534 | 0.048534 | 0.048534 | 0.0 | 0.23 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.56 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.3276 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 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 : 1248182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248182 -10.249675 -10.249675 -11.294217 -0.49742034 -0.19100311 -33.194229 -10.249675 0 1248200 -10.250195 -10.250195 -0.58860762 -3.2912668 0.26478708 1.2606568 -10.250195 0 1248300 -10.250286 -10.250286 0.15316593 0.42788228 0.1268998 -0.095284281 -10.250286 0 1248400 -10.250288 -10.250288 -0.065544566 -0.066014879 0.015766986 -0.14638581 -10.250288 0 1248500 -10.250288 -10.250288 -0.027221316 -0.085391841 -0.025852806 0.0295807 -10.250288 0 1248600 -10.250288 -10.250288 0.00095330243 0.0041769014 0.055226887 -0.056543881 -10.250288 0 1248700 -10.250288 -10.250288 0.0012199214 -5.3226128e-05 0.0020317751 0.0016812151 -10.250288 0 1248800 -10.250288 -10.250288 -0.00028047159 -0.00048211212 -0.00012903983 -0.00023026283 -10.250288 0 1248813 -10.250288 -10.250288 -0.00033032867 -0.00023750615 -0.001111001 0.00035752115 -10.250288 0 Loop time of 9.58612 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 = -10.2496745104 -10.2502880751 -10.2502880751 Force two-norm initial, final = 0.0889146 3.13604e-06 Force max component initial, final = 0.0868458 2.90547e-06 Final line search alpha, max atom move = 1 2.90547e-06 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2956 | 9.2956 | 9.2956 | 0.0 | 96.97 Neigh | 0.085426 | 0.085426 | 0.085426 | 0.0 | 0.89 Comm | 0.056903 | 0.056903 | 0.056903 | 0.0 | 0.59 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.1473 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139251 ave 139251 max 139251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139251 Ave neighs/atom = 1200.44 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 : 1248813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248813 -10.255188 -10.255188 -9.3904554 -1.7735886 0.73232656 -27.130104 -10.255188 0 1248900 -10.255598 -10.255598 -0.01132739 0.21452732 -0.032074222 -0.21643526 -10.255598 0 1249000 -10.255599 -10.255599 0.041661186 -0.030295143 -0.041432409 0.19671111 -10.255599 0 1249100 -10.255599 -10.255599 -0.042116443 -0.04677841 -0.03782931 -0.041741609 -10.255599 0 1249200 -10.255599 -10.255599 -0.0031811761 0.015601039 0.0087593644 -0.033903932 -10.255599 0 1249300 -10.255599 -10.255599 -0.0040020246 -0.0034686561 -0.0037634795 -0.0047739382 -10.255599 0 1249400 -10.255599 -10.255599 -0.00032542567 -0.00050348261 -0.00036937161 -0.00010342278 -10.255599 0 1249500 -10.255599 -10.255599 -2.9109933e-05 -0.00013421473 -1.2699859e-05 5.9584795e-05 -10.255599 0 1249519 -10.255599 -10.255599 -1.8586246e-08 -5.7784943e-07 -1.483416e-06 2.0055067e-06 -10.255599 0 Loop time of 10.6898 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2551878517 -10.2555992517 -10.2555992517 Force two-norm initial, final = 0.0728561 4.13154e-08 Force max component initial, final = 0.0709474 8.03794e-09 Final line search alpha, max atom move = 0.5 4.01897e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 97.46 Neigh | 0.044414 | 0.044414 | 0.044414 | 0.0 | 0.42 Comm | 0.060688 | 0.060688 | 0.060688 | 0.0 | 0.57 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Other | | 0.1651 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139328 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 1201.1 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 : 1249519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249519 -10.258711 -10.258711 -5.9672479 -3.1003248 2.0555387 -16.856958 -10.258711 0 1249600 -10.25886 -10.25886 0.48002201 0.23096543 -0.16025519 1.3693558 -10.25886 0 1249700 -10.258868 -10.258868 0.2794056 0.28233852 -0.13565972 0.69153801 -10.258868 0 1249800 -10.25887 -10.25887 -0.043728856 0.14188774 0.092325752 -0.36540006 -10.25887 0 1249900 -10.258872 -10.258872 -0.030601424 -0.0044172428 0.0069151135 -0.094302142 -10.258872 0 1250000 -10.258872 -10.258872 0.010700038 0.048523505 0.00017328146 -0.016596673 -10.258872 0 1250100 -10.258872 -10.258872 0.0060646496 0.0046274551 0.0094531246 0.0041133692 -10.258872 0 1250200 -10.258872 -10.258872 -0.00093387628 0.0019841668 -0.0012580142 -0.0035277814 -10.258872 0 1250300 -10.258872 -10.258872 3.9358463e-05 0.00052430437 0.0001165488 -0.00052277778 -10.258872 0 1250302 -10.258872 -10.258872 7.5845853e-05 -0.00046117859 -3.2978165e-05 0.00072169431 -10.258872 0 Loop time of 11.834 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2587107328 -10.2588717138 -10.2588717138 Force two-norm initial, final = 0.0462352 2.38719e-06 Force max component initial, final = 0.0440662 1.8867e-06 Final line search alpha, max atom move = 1 1.8867e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.554 | 11.554 | 11.554 | 0.0 | 97.63 Neigh | 0.029555 | 0.029555 | 0.029555 | 0.0 | 0.25 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 0.56 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.1835 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 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 : 1250302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250302 -10.259531 -10.259531 -1.3554707 -4.2636824 3.574809 -3.3775388 -10.259531 0 1250400 -10.259546 -10.259546 0.25133611 0.012338505 0.36385889 0.37781092 -10.259546 0 1250500 -10.259546 -10.259546 -0.08073591 -0.13956439 -0.024290482 -0.078352862 -10.259546 0 1250600 -10.259547 -10.259547 0.049898868 -0.078660129 0.19114374 0.037212991 -10.259547 0 1250700 -10.259547 -10.259547 -0.010014634 -0.096175554 -0.0099336324 0.076065284 -10.259547 0 1250800 -10.259547 -10.259547 -0.045864985 -0.064157902 -0.030001464 -0.043435588 -10.259547 0 1250877 -10.259547 -10.259547 0.001453288 0.001217197 0.0011476288 0.0019950382 -10.259547 0 Loop time of 8.67554 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.259531395 -10.2595467956 -10.2595467956 Force two-norm initial, final = 0.0172905 6.82578e-06 Force max component initial, final = 0.0111433 5.21415e-06 Final line search alpha, max atom move = 1 5.21415e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4851 | 8.4851 | 8.4851 | 0.0 | 97.80 Neigh | 0.0074091 | 0.0074091 | 0.0074091 | 0.0 | 0.09 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.55 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.01 Other | | 0.1345 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139449 ave 139449 max 139449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139449 Ave neighs/atom = 1202.15 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250877 -10.257664 -10.257664 3.4132822 -5.0279551 4.9110599 10.356742 -10.257664 0 1250900 -10.257719 -10.257719 0.19011809 0.22518673 0.23367823 0.1114893 -10.257719 0 1251000 -10.257724 -10.257724 -0.17809674 -0.51880987 -0.11946785 0.1039875 -10.257724 0 1251100 -10.257724 -10.257724 0.048781345 -0.054117092 0.075081864 0.12537926 -10.257724 0 1251200 -10.257725 -10.257725 0.048248288 0.070372992 0.17464678 -0.10027491 -10.257725 0 1251300 -10.257725 -10.257725 0.023933682 0.037136856 -0.0084117941 0.043075984 -10.257725 0 1251400 -10.257725 -10.257725 -0.029102848 -0.043672525 -0.025544094 -0.018091926 -10.257725 0 1251500 -10.257725 -10.257725 -0.0020632067 -0.034800556 0.0086524525 0.019958483 -10.257725 0 1251600 -10.257725 -10.257725 0.0019698447 0.0013216577 0.0068166094 -0.002228733 -10.257725 0 1251700 -10.257725 -10.257725 -0.00045700422 0.00020016813 0.00077808637 -0.0023492672 -10.257725 0 1251800 -10.257725 -10.257725 3.1635129e-07 1.5331309e-06 8.385797e-07 -1.4226567e-06 -10.257725 0 1251900 -10.257725 -10.257725 1.3921514e-09 2.4744692e-08 -1.2712373e-08 -7.8558643e-09 -10.257725 0 1251976 -10.257725 -10.257725 2.7927275e-10 3.8551811e-10 2.4285405e-10 2.094461e-10 -10.257725 0 Loop time of 16.5454 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576639978 -10.2577254745 -10.2577254745 Force two-norm initial, final = 0.0333484 5.87752e-12 Force max component initial, final = 0.0270666 1.49207e-12 Final line search alpha, max atom move = 0.5 7.46033e-13 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.185 | 16.185 | 16.185 | 0.0 | 97.82 Neigh | 0.011096 | 0.011096 | 0.011096 | 0.0 | 0.07 Comm | 0.091377 | 0.091377 | 0.091377 | 0.0 | 0.55 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.256 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139417 ave 139417 max 139417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139417 Ave neighs/atom = 1201.87 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251976 -10.253873 -10.253873 7.1777873 -5.3088179 5.7086934 21.133486 -10.253873 0 1252000 -10.254068 -10.254068 0.17055193 0.34795556 0.29912745 -0.13542721 -10.254068 0 1252100 -10.254087 -10.254087 0.16426297 0.16578499 0.086614315 0.24038959 -10.254087 0 1252200 -10.254088 -10.254088 -0.08238225 -0.29313855 -0.073309373 0.11930118 -10.254088 0 1252300 -10.254089 -10.254089 0.013287365 0.015342758 0.095883568 -0.07136423 -10.254089 0 1252400 -10.254089 -10.254089 -0.029767556 0.0014826331 -0.029652832 -0.06113247 -10.254089 0 1252500 -10.254089 -10.254089 0.008609123 0.024902518 0.014686393 -0.013761542 -10.254089 0 1252600 -10.254089 -10.254089 0.002853061 0.00025709682 0.0013394039 0.0069626824 -10.254089 0 1252700 -10.254089 -10.254089 0.0014592037 -0.0031603171 0.0008654539 0.0066724744 -10.254089 0 1252800 -10.254089 -10.254089 1.8177361e-05 7.4863754e-06 -5.8590611e-05 0.00010563632 -10.254089 0 1252839 -10.254089 -10.254089 8.8605517e-07 1.8766142e-06 1.9405463e-06 -1.158995e-06 -10.254089 0 Loop time of 13.0383 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2538730574 -10.2540893434 -10.2540893434 Force two-norm initial, final = 0.0601872 1.0774e-08 Force max component initial, final = 0.0552372 5.0727e-09 Final line search alpha, max atom move = 1 5.0727e-09 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 97.63 Neigh | 0.033319 | 0.033319 | 0.033319 | 0.0 | 0.26 Comm | 0.07336 | 0.07336 | 0.07336 | 0.0 | 0.56 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.2007 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139269 ave 139269 max 139269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139269 Ave neighs/atom = 1200.59 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 : 1252839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252839 -10.249167 -10.249167 9.251503 -5.2558774 5.8487164 27.16167 -10.249167 0 1252900 -10.249502 -10.249502 -0.83376708 -0.80759979 -1.4251265 -0.26857493 -10.249502 0 1253000 -10.249508 -10.249508 -0.010715399 -0.0049725152 -0.028696309 0.0015226271 -10.249508 0 1253100 -10.249508 -10.249508 -0.0067969489 -0.026061344 0.012445261 -0.0067747631 -10.249508 0 1253200 -10.249508 -10.249508 0.014620364 0.011265865 0.026679093 0.005916135 -10.249508 0 1253300 -10.249508 -10.249508 -0.00080839015 -0.0021352815 -0.00022313109 -6.6757849e-05 -10.249508 0 1253400 -10.249508 -10.249508 0.0001323429 -4.1708041e-05 0.00016446367 0.00027427306 -10.249508 0 1253500 -10.249508 -10.249508 -5.1929447e-07 -5.2990342e-06 -3.9161553e-06 7.6573061e-06 -10.249508 0 1253545 -10.249508 -10.249508 -7.9703054e-09 -1.5216608e-08 -1.777678e-09 -6.9166303e-09 -10.249508 0 Loop time of 10.6756 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2491674126 -10.2495084125 -10.2495084125 Force two-norm initial, final = 0.0756139 1.89678e-09 Force max component initial, final = 0.0710104 3.64433e-10 Final line search alpha, max atom move = 0.5 1.82217e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 97.61 Neigh | 0.029482 | 0.029482 | 0.029482 | 0.0 | 0.28 Comm | 0.059881 | 0.059881 | 0.059881 | 0.0 | 0.56 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.1651 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139437 ave 139437 max 139437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139437 Ave neighs/atom = 1202.04 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 : 1253545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253545 -10.244342 -10.244342 9.8418966 -4.8793412 5.4931851 28.911846 -10.244342 0 1253600 -10.244704 -10.244704 0.12233035 -0.47014246 0.6920492 0.1450843 -10.244704 0 1253700 -10.244719 -10.244719 -0.14304817 0.0554727 -0.17206267 -0.31255454 -10.244719 0 1253800 -10.244719 -10.244719 -0.033742268 -0.048113575 -0.027836731 -0.0252765 -10.244719 0 1253900 -10.244719 -10.244719 -0.06560222 -0.081362208 -0.086653025 -0.028791428 -10.244719 0 1254000 -10.244719 -10.244719 -0.0069487966 -0.0054319013 0.000701988 -0.016116477 -10.244719 0 1254100 -10.244719 -10.244719 0.00070865143 0.0069989171 -0.0056173112 0.00074434839 -10.244719 0 1254200 -10.244719 -10.244719 0.0010596304 -0.0046835174 -0.001435439 0.0092978476 -10.244719 0 1254300 -10.244719 -10.244719 4.7799114e-05 0.00016968312 0.00029604747 -0.00032233325 -10.244719 0 1254400 -10.244719 -10.244719 0.00034616933 0.00075441439 0.00036786072 -8.3767132e-05 -10.244719 0 1254500 -10.244719 -10.244719 0.00012623246 0.00014595982 -3.2247664e-05 0.00026498523 -10.244719 0 1254600 -10.244719 -10.244719 3.0541646e-08 4.0957561e-07 -1.129157e-06 8.1120628e-07 -10.244719 0 1254602 -10.244719 -10.244719 5.7501162e-09 3.5874738e-09 8.82994e-09 4.8329349e-09 -10.244719 0 Loop time of 15.9519 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2443424964 -10.2447191169 -10.2447191169 Force two-norm initial, final = 0.0797871 1.39523e-09 Force max component initial, final = 0.0756099 3.02236e-10 Final line search alpha, max atom move = 0.5 1.51118e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 97.68 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 0.21 Comm | 0.089253 | 0.089253 | 0.089253 | 0.0 | 0.56 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.2469 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139353 ave 139353 max 139353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139353 Ave neighs/atom = 1201.32 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 : 1254602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254602 -10.239883 -10.239883 9.2947156 -4.3585089 4.793461 27.449195 -10.239883 0 1254700 -10.240219 -10.240219 0.038633847 0.061252351 0.12841184 -0.073762652 -10.240219 0 1254800 -10.240219 -10.240219 0.01234076 -0.022140522 0.027488584 0.031674217 -10.240219 0 1254900 -10.240219 -10.240219 0.017930408 0.0050155954 -0.013179637 0.061955267 -10.240219 0 1255000 -10.240219 -10.240219 0.012827807 0.024662347 0.0068845318 0.0069365419 -10.240219 0 1255100 -10.240219 -10.240219 -0.00061741928 -0.00086845262 -6.6621794e-05 -0.00091718342 -10.240219 0 1255200 -10.240219 -10.240219 5.2522161e-06 6.2735774e-06 -2.9610428e-05 3.9093499e-05 -10.240219 0 1255204 -10.240219 -10.240219 6.4205252e-07 -5.9731442e-07 1.0338219e-06 1.48965e-06 -10.240219 0 Loop time of 9.08799 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2398831991 -10.2402194905 -10.2402194905 Force two-norm initial, final = 0.0754466 1.06458e-08 Force max component initial, final = 0.0718096 3.89689e-09 Final line search alpha, max atom move = 0.5 1.94845e-09 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8698 | 8.8698 | 8.8698 | 0.0 | 97.60 Neigh | 0.025764 | 0.025764 | 0.025764 | 0.0 | 0.28 Comm | 0.051135 | 0.051135 | 0.051135 | 0.0 | 0.56 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.01 Other | | 0.1404 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139270 ave 139270 max 139270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139270 Ave neighs/atom = 1200.6 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 : 1255204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255204 -10.236041 -10.236041 8.1371807 -3.6494068 3.974062 24.086887 -10.236041 0 1255300 -10.236294 -10.236294 -0.086136496 -0.57581853 0.52827108 -0.21086204 -10.236294 0 1255400 -10.236297 -10.236297 -0.021307347 0.16208711 -0.16608289 -0.059926263 -10.236297 0 1255500 -10.236298 -10.236298 0.24973114 0.39240254 0.14426184 0.21252906 -10.236298 0 1255600 -10.2363 -10.2363 -0.0068366086 0.06957711 -0.12467944 0.034592503 -10.2363 0 1255700 -10.2363 -10.2363 -0.0248675 -0.017911761 -0.015774081 -0.040916657 -10.2363 0 1255800 -10.2363 -10.2363 0.0013717758 0.0028558533 -0.015585148 0.016844622 -10.2363 0 1255900 -10.2363 -10.2363 0.0006858173 -0.0062772101 0.0065555001 0.0017791619 -10.2363 0 1256000 -10.2363 -10.2363 -1.2569001e-05 -1.0595244e-05 -1.5307161e-05 -1.1804599e-05 -10.2363 0 1256019 -10.2363 -10.2363 7.4911251e-06 -1.1414754e-05 8.1919304e-06 2.5696198e-05 -10.2363 0 Loop time of 12.2693 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 = -10.2360409832 -10.2362996358 -10.2362996358 Force two-norm initial, final = 0.0660354 9.90251e-08 Force max component initial, final = 0.0630345 6.72441e-08 Final line search alpha, max atom move = 1 6.72441e-08 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 97.80 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 0.09 Comm | 0.067877 | 0.067877 | 0.067877 | 0.0 | 0.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.01 Other | | 0.1902 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256019 -10.232939 -10.232939 6.5809753 -2.956666 3.094589 19.605003 -10.232939 0 1256100 -10.233109 -10.233109 -0.21073607 0.073642331 -0.71819823 0.012347696 -10.233109 0 1256200 -10.23311 -10.23311 -0.078936821 -0.022545322 -0.25698151 0.042716372 -10.23311 0 1256300 -10.233111 -10.233111 0.066289493 0.080832887 -0.067040225 0.18507582 -10.233111 0 1256400 -10.233112 -10.233112 0.036415757 -0.0056141968 0.057173778 0.057687688 -10.233112 0 1256500 -10.233112 -10.233112 0.003381732 0.0043424618 0.0039550864 0.0018476478 -10.233112 0 1256600 -10.233112 -10.233112 0.00041342116 -0.00025409353 -0.00028657145 0.0017809285 -10.233112 0 1256700 -10.233112 -10.233112 0.00045304011 0.0013879385 0.00048105046 -0.00050986866 -10.233112 0 1256800 -10.233112 -10.233112 9.4729808e-05 0.00062395877 0.00017826428 -0.00051803363 -10.233112 0 1256900 -10.233112 -10.233112 0.0016187891 0.0022432404 0.002136691 0.00047643605 -10.233112 0 1257000 -10.233112 -10.233112 4.5106474e-05 1.9467038e-05 4.7579312e-05 6.8273072e-05 -10.233112 0 1257100 -10.233112 -10.233112 5.1252577e-05 4.3544524e-05 1.701309e-05 9.3200118e-05 -10.233112 0 1257117 -10.233112 -10.233112 -3.5190551e-06 -5.9457945e-06 3.5472833e-06 -8.1586541e-06 -10.233112 0 Loop time of 16.5365 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2329389002 -10.2331118796 -10.2331118796 Force two-norm initial, final = 0.0536906 3.20405e-08 Force max component initial, final = 0.051321 2.13569e-08 Final line search alpha, max atom move = 0.5 1.06785e-08 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 97.77 Neigh | 0.018321 | 0.018321 | 0.018321 | 0.0 | 0.11 Comm | 0.091621 | 0.091621 | 0.091621 | 0.0 | 0.55 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.2568 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 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 : 1257117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257117 -10.230629 -10.230629 4.921012 -2.177386 2.2444808 14.695941 -10.230629 0 1257200 -10.230726 -10.230726 -0.092875214 0.08734376 -0.17628528 -0.18968412 -10.230726 0 1257300 -10.230727 -10.230727 -0.097054586 -0.14886398 -0.063249212 -0.079050569 -10.230727 0 1257400 -10.230727 -10.230727 0.0380112 0.058220282 -0.015932175 0.071745493 -10.230727 0 1257500 -10.230727 -10.230727 0.033571294 0.033356442 0.031378537 0.035978903 -10.230727 0 1257600 -10.230727 -10.230727 -0.0010872081 -0.00085186461 -0.00093834462 -0.0014714149 -10.230727 0 1257700 -10.230727 -10.230727 0.0018849902 0.0021349292 0.0020328437 0.0014871976 -10.230727 0 1257800 -10.230727 -10.230727 -8.0051312e-05 -7.3144977e-05 -7.8350733e-05 -8.8658226e-05 -10.230727 0 1257823 -10.230727 -10.230727 -2.4391877e-08 -2.5543519e-06 2.4700183e-06 1.115797e-08 -10.230727 0 Loop time of 10.6506 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2306290693 -10.2307270307 -10.2307270307 Force two-norm initial, final = 0.0402007 3.62573e-08 Force max component initial, final = 0.03848 7.27421e-09 Final line search alpha, max atom move = 0.5 3.63711e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 97.64 Neigh | 0.02596 | 0.02596 | 0.02596 | 0.0 | 0.24 Comm | 0.059597 | 0.059597 | 0.059597 | 0.0 | 0.56 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1645 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139120 ave 139120 max 139120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139120 Ave neighs/atom = 1199.31 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257823 -10.229131 -10.229131 3.1784898 -1.4128207 1.4281775 9.5201125 -10.229131 0 1257900 -10.229173 -10.229173 -0.067005746 -0.067886267 -0.091189819 -0.041941152 -10.229173 0 1258000 -10.229173 -10.229173 0.0036203474 0.0042051988 -0.0065378556 0.013193699 -10.229173 0 1258100 -10.229173 -10.229173 0.0075243847 0.0099719006 0.0078952964 0.0047059572 -10.229173 0 1258178 -10.229173 -10.229173 -3.2957574e-07 -1.2166897e-07 -1.2592091e-05 1.1725032e-05 -10.229173 0 Loop time of 5.34375 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2291312377 -10.2291734787 -10.2291734787 Force two-norm initial, final = 0.0260416 4.35035e-07 Force max component initial, final = 0.0249323 8.51159e-08 Final line search alpha, max atom move = 0.5 4.25579e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.212 | 5.212 | 5.212 | 0.0 | 97.53 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.35 Comm | 0.030937 | 0.030937 | 0.030937 | 0.0 | 0.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.08192 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139131 ave 139131 max 139131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139131 Ave neighs/atom = 1199.41 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 : 1258178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258178 -10.228451 -10.228451 1.4762089 -0.6188739 0.66335101 4.3841497 -10.228451 0 1258200 -10.22846 -10.22846 -0.078989089 -0.57488532 0.1783821 0.15953596 -10.22846 0 1258300 -10.22846 -10.22846 -0.0050193758 0.028488724 -0.0040522116 -0.03949464 -10.22846 0 1258400 -10.22846 -10.22846 0.0012935508 0.0036723814 0.0020868945 -0.0018786236 -10.22846 0 1258500 -10.22846 -10.22846 0.0017644768 0.0012472074 0.001625144 0.0024210789 -10.22846 0 1258600 -10.22846 -10.22846 2.514488e-05 9.2215213e-05 6.7595778e-05 -8.4376351e-05 -10.22846 0 1258653 -10.22846 -10.22846 1.4270416e-05 7.9978504e-05 5.4675304e-06 -4.2634786e-05 -10.22846 0 Loop time of 7.1344 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.228450617 -10.228460325 -10.228460325 Force two-norm initial, final = 0.0119999 2.38122e-07 Force max component initial, final = 0.0114831 2.09497e-07 Final line search alpha, max atom move = 1 2.09497e-07 Iterations, force evaluations = 475 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9759 | 6.9759 | 6.9759 | 0.0 | 97.78 Neigh | 0.0075629 | 0.0075629 | 0.0075629 | 0.0 | 0.11 Comm | 0.039283 | 0.039283 | 0.039283 | 0.0 | 0.55 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Other | | 0.1111 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139122 ave 139122 max 139122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139122 Ave neighs/atom = 1199.33 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258653 -10.228588 -10.228588 -0.2498365 0.12372161 -0.11069728 -0.76253384 -10.228588 0 1258700 -10.228589 -10.228589 0.025490861 -0.00028730754 -0.0075155567 0.084275447 -10.228589 0 1258800 -10.228589 -10.228589 0.010157684 -0.00041160533 0.016217356 0.014667301 -10.228589 0 1258900 -10.228589 -10.228589 5.4244092e-05 7.0102458e-05 0.00014417987 -5.1550049e-05 -10.228589 0 1258934 -10.228589 -10.228589 1.276275e-05 2.5995991e-05 1.3741491e-05 -1.4492306e-06 -10.228589 0 Loop time of 4.23156 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2285878354 -10.2285890618 -10.2285890618 Force two-norm initial, final = 0.00223117 1.11456e-07 Force max component initial, final = 0.00199738 6.8093e-08 Final line search alpha, max atom move = 1 6.8093e-08 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1423 | 4.1423 | 4.1423 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 0.55 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Other | | 0.06565 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139137 ave 139137 max 139137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139137 Ave neighs/atom = 1199.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258934 -10.229543 -10.229543 -1.8834057 0.88071343 -0.83696002 -5.6939705 -10.229543 0 1259000 -10.229559 -10.229559 0.097912124 0.13326839 -0.20283518 0.36330316 -10.229559 0 1259100 -10.22956 -10.22956 -0.25340577 -0.34543392 -0.14020989 -0.2745735 -10.22956 0 1259200 -10.22956 -10.22956 0.029588364 0.079391972 0.013991573 -0.0046184544 -10.22956 0 1259300 -10.22956 -10.22956 0.0033513992 0.057294676 -0.054977981 0.0077375032 -10.22956 0 1259400 -10.22956 -10.22956 0.014367282 0.006579052 0.0033443984 0.033178394 -10.22956 0 1259500 -10.22956 -10.22956 3.5976432e-05 -2.3322157e-05 2.8191373e-05 0.00010306008 -10.22956 0 1259600 -10.22956 -10.22956 -2.399465e-06 -1.7514992e-06 -3.6661598e-06 -1.7807361e-06 -10.22956 0 1259640 -10.22956 -10.22956 -6.6478752e-10 1.6711026e-10 -1.987693e-09 -1.7377988e-10 -10.22956 0 Loop time of 10.6285 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2295431849 -10.2295597811 -10.2295597811 Force two-norm initial, final = 0.0155962 1.0101e-09 Force max component initial, final = 0.0149146 2.28838e-10 Final line search alpha, max atom move = 0.5 1.14419e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.397 | 10.397 | 10.397 | 0.0 | 97.82 Neigh | 0.0073259 | 0.0073259 | 0.0073259 | 0.0 | 0.07 Comm | 0.058246 | 0.058246 | 0.058246 | 0.0 | 0.55 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139108 ave 139108 max 139108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139108 Ave neighs/atom = 1199.21 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259640 -10.231315 -10.231315 -3.472511 1.5862578 -1.5438031 -10.459988 -10.231315 0 1259700 -10.231367 -10.231367 0.12709834 0.34121086 0.41278928 -0.37270512 -10.231367 0 1259800 -10.231368 -10.231368 -0.1885051 -0.2032711 -0.16708419 -0.19516 -10.231368 0 1259900 -10.231369 -10.231369 0.12274671 0.057407064 0.062637989 0.24819507 -10.231369 0 1260000 -10.231369 -10.231369 0.19049049 0.038880194 -0.023076092 0.55566738 -10.231369 0 1260100 -10.231369 -10.231369 -0.00086108433 0.00099792099 -0.0016790957 -0.0019020783 -10.231369 0 1260200 -10.231369 -10.231369 -0.0020411511 -0.0018639241 -0.0061868813 0.001927352 -10.231369 0 1260300 -10.231369 -10.231369 -0.00033848592 -0.00060136015 -0.00031163172 -0.00010246591 -10.231369 0 1260356 -10.231369 -10.231369 4.5604488e-05 -6.1315808e-05 8.1356163e-05 0.00011677311 -10.231369 0 Loop time of 10.7825 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2313149389 -10.2313694928 -10.2313694928 Force two-norm initial, final = 0.0286133 5.36135e-07 Force max component initial, final = 0.0273964 3.0585e-07 Final line search alpha, max atom move = 0.5 1.52925e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.71 Neigh | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.17 Comm | 0.060312 | 0.060312 | 0.060312 | 0.0 | 0.56 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1678 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 1200.02 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 : 1260356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260356 -10.233893 -10.233893 -5.0140529 2.2049088 -2.2727215 -14.974346 -10.233893 0 1260400 -10.234002 -10.234002 0.038133336 0.019860054 0.21410089 -0.11956094 -10.234002 0 1260500 -10.234005 -10.234005 -0.13232145 -0.21877962 -0.10692498 -0.071259765 -10.234005 0 1260600 -10.234005 -10.234005 0.030213966 0.010723379 0.0053767432 0.074541777 -10.234005 0 1260700 -10.234005 -10.234005 -0.034763568 -0.079591449 0.036433432 -0.061132686 -10.234005 0 1260800 -10.234005 -10.234005 -0.00031460979 -0.028499348 0.00749421 0.020061308 -10.234005 0 1260900 -10.234005 -10.234005 0.0016233379 0.0015438723 -0.014034766 0.017360907 -10.234005 0 1261000 -10.234005 -10.234005 -0.0048241293 -0.0045922275 -0.018566323 0.0086861625 -10.234005 0 1261100 -10.234005 -10.234005 0.0014486863 0.0030182873 0.0015292825 -0.00020151103 -10.234005 0 1261200 -10.234005 -10.234005 0.00015950322 0.00025664647 0.00014910624 7.2756963e-05 -10.234005 0 1261300 -10.234005 -10.234005 0.00054366458 0.00025137695 0.00064750763 0.00073210916 -10.234005 0 1261400 -10.234005 -10.234005 7.0089897e-06 7.0593312e-06 -6.581269e-06 2.0548907e-05 -10.234005 0 1261413 -10.234005 -10.234005 -6.5582438e-10 -1.7210667e-08 2.7309257e-08 -1.2066063e-08 -10.234005 0 Loop time of 15.9337 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.233892627 -10.2340051392 -10.2340051392 Force two-norm initial, final = 0.0409492 7.12453e-09 Force max component initial, final = 0.0392145 1.40169e-09 Final line search alpha, max atom move = 0.5 7.00847e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 97.69 Neigh | 0.029548 | 0.029548 | 0.029548 | 0.0 | 0.19 Comm | 0.08941 | 0.08941 | 0.08941 | 0.0 | 0.56 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.248 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139244 ave 139244 max 139244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139244 Ave neighs/atom = 1200.38 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 : 1261413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261413 -10.237243 -10.237243 -6.3671568 2.8662859 -2.9677496 -19.000007 -10.237243 0 1261500 -10.237427 -10.237427 -0.2302056 0.26460718 -0.81502406 -0.1401999 -10.237427 0 1261600 -10.237428 -10.237428 0.009590399 0.0079393699 0.019978992 0.00085283531 -10.237428 0 1261700 -10.237428 -10.237428 0.0092612903 0.00061082903 0.0098131558 0.017359886 -10.237428 0 1261800 -10.237428 -10.237428 -0.00034737114 -0.00024389073 -0.00030864955 -0.00048957314 -10.237428 0 1261900 -10.237428 -10.237428 1.4005765e-05 0.00035985284 -0.00014431378 -0.00017352176 -10.237428 0 1261987 -10.237428 -10.237428 -1.1897436e-06 1.0551081e-06 -2.6348824e-06 -1.9894564e-06 -10.237428 0 Loop time of 8.65913 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2372427288 -10.2374275569 -10.2374275569 Force two-norm initial, final = 0.0520164 1.11788e-07 Force max component initial, final = 0.0497464 2.53346e-08 Final line search alpha, max atom move = 0.5 1.26673e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4416 | 8.4416 | 8.4416 | 0.0 | 97.49 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 0.38 Comm | 0.049307 | 0.049307 | 0.049307 | 0.0 | 0.57 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.01 Other | | 0.1341 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139337 ave 139337 max 139337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139337 Ave neighs/atom = 1201.18 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 : 1261987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261987 -10.241286 -10.241286 -7.555166 3.3909296 -3.6660495 -22.390378 -10.241286 0 1262000 -10.241499 -10.241499 -0.42436138 -1.8060111 1.4087947 -0.87586769 -10.241499 0 1262100 -10.241544 -10.241544 -0.17161052 -0.13281505 -0.31514232 -0.066874191 -10.241544 0 1262200 -10.241546 -10.241546 0.068752069 -0.023618307 0.4484806 -0.21860609 -10.241546 0 1262300 -10.241546 -10.241546 0.015035738 -0.045215624 -0.10309949 0.19342233 -10.241546 0 1262400 -10.241547 -10.241547 -0.026675409 -0.022602513 -0.020427961 -0.036995752 -10.241547 0 1262500 -10.241547 -10.241547 -0.0012250898 0.00010639806 0.00015068288 -0.0039323504 -10.241547 0 1262600 -10.241547 -10.241547 0.00044229826 0.00077013253 0.00068483467 -0.00012807241 -10.241547 0 1262699 -10.241547 -10.241547 -2.4907613e-07 -1.4483467e-07 -2.7929082e-07 -3.2310291e-07 -10.241547 0 Loop time of 10.7473 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2412857783 -10.2415469897 -10.2415469897 Force two-norm initial, final = 0.0613678 5.08735e-08 Force max component initial, final = 0.0586076 1.13776e-08 Final line search alpha, max atom move = 0.5 5.68881e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.494 | 10.494 | 10.494 | 0.0 | 97.64 Neigh | 0.025835 | 0.025835 | 0.025835 | 0.0 | 0.24 Comm | 0.060133 | 0.060133 | 0.060133 | 0.0 | 0.56 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.01 Other | | 0.1668 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139337 ave 139337 max 139337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139337 Ave neighs/atom = 1201.18 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 : 1262699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262699 -10.245853 -10.245853 -8.3281299 3.9162622 -4.2691283 -24.631524 -10.245853 0 1262700 -10.245867 -10.245867 3.6297776 7.0126943 3.8412997 0.035338889 -10.245867 0 1262800 -10.24617 -10.24617 -0.063395337 -0.29900427 0.11206518 -0.0032469228 -10.24617 0 1262900 -10.246175 -10.246175 -0.081960354 0.30862556 -0.35977034 -0.19473628 -10.246175 0 1263000 -10.246175 -10.246175 0.06424209 -0.0037974476 0.088521307 0.10800241 -10.246175 0 1263100 -10.246176 -10.246176 -0.0010874921 0.011579853 -0.036092113 0.021249784 -10.246176 0 1263200 -10.246176 -10.246176 -0.0059501125 -0.012956847 0.0099129634 -0.014806454 -10.246176 0 1263300 -10.246176 -10.246176 0.01427052 0.032410002 0.0043200129 0.0060815445 -10.246176 0 1263400 -10.246176 -10.246176 0.0072390428 6.3330789e-05 0.014871326 0.0067824713 -10.246176 0 1263500 -10.246176 -10.246176 -2.3744041e-06 0.0018378047 -0.0016696054 -0.00017532253 -10.246176 0 1263600 -10.246176 -10.246176 0.00030922981 0.0011040993 -5.4917601e-05 -0.00012149233 -10.246176 0 1263700 -10.246176 -10.246176 -9.2377757e-06 3.5148804e-07 -1.7491778e-05 -1.0573037e-05 -10.246176 0 1263712 -10.246176 -10.246176 5.5400953e-06 9.9454993e-06 5.5104531e-06 1.1643335e-06 -10.246176 0 Loop time of 15.2852 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2458531107 -10.2461756372 -10.2461756372 Force two-norm initial, final = 0.0676851 3.84102e-08 Force max component initial, final = 0.0644537 2.60129e-08 Final line search alpha, max atom move = 1 2.60129e-08 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 97.66 Neigh | 0.033011 | 0.033011 | 0.033011 | 0.0 | 0.22 Comm | 0.085239 | 0.085239 | 0.085239 | 0.0 | 0.56 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.01 Other | | 0.2383 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139386 ave 139386 max 139386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139386 Ave neighs/atom = 1201.6 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 : 1263712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263712 -10.250626 -10.250626 -8.5259122 4.3095371 -4.8002831 -25.08699 -10.250626 0 1263800 -10.250963 -10.250963 -0.10035705 -0.1402122 -0.71243174 0.55157278 -10.250963 0 1263900 -10.250966 -10.250966 0.002593628 0.21589945 -0.044191589 -0.16392698 -10.250966 0 1264000 -10.250966 -10.250966 -0.010440115 0.018062969 -0.22465738 0.17527407 -10.250966 0 1264100 -10.250967 -10.250967 0.0054049659 0.028515111 -0.013702109 0.0014018961 -10.250967 0 1264200 -10.250967 -10.250967 0.0036960669 0.0084483527 -0.0017218846 0.0043617327 -10.250967 0 1264300 -10.250967 -10.250967 0.0015979216 0.0026719425 0.0044401753 -0.0023183529 -10.250967 0 1264400 -10.250967 -10.250967 0.000754995 -0.00084918309 0.0020637096 0.0010504585 -10.250967 0 1264500 -10.250967 -10.250967 0.00012448436 0.00034210043 -0.00013774518 0.00016909781 -10.250967 0 1264600 -10.250967 -10.250967 -2.8745609e-05 2.4738321e-05 -5.8968326e-05 -5.2006822e-05 -10.250967 0 1264700 -10.250967 -10.250967 1.0163266e-06 1.7644051e-06 9.0574131e-07 3.7883348e-07 -10.250967 0 1264754 -10.250967 -10.250967 -1.0857978e-08 -4.5507755e-08 1.7292667e-08 -4.3588471e-09 -10.250967 0 Loop time of 15.7192 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 = -10.2506262121 -10.2509668827 -10.2509668827 Force two-norm initial, final = 0.0692788 1.64424e-10 Force max component initial, final = 0.0656232 1.18983e-10 Final line search alpha, max atom move = 1 1.18983e-10 Iterations, force evaluations = 1042 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.353 | 15.353 | 15.353 | 0.0 | 97.67 Neigh | 0.033541 | 0.033541 | 0.033541 | 0.0 | 0.21 Comm | 0.088134 | 0.088134 | 0.088134 | 0.0 | 0.56 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.2433 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139387 ave 139387 max 139387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139387 Ave neighs/atom = 1201.61 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264754 -10.255065 -10.255065 -7.7412421 4.6518212 -5.0855596 -22.789988 -10.255065 0 1264800 -10.255339 -10.255339 1.3089141 0.62497435 2.4900564 0.81171161 -10.255339 0 1264900 -10.255349 -10.255349 -0.30403585 -0.64142371 0.49272621 -0.76341003 -10.255349 0 1265000 -10.25535 -10.25535 -0.11398296 -0.043357499 0.0035814679 -0.30217284 -10.25535 0 1265100 -10.255351 -10.255351 -0.034140099 -0.04193324 0.045165155 -0.10565221 -10.255351 0 1265200 -10.255351 -10.255351 -0.064831831 -0.0029832979 -0.064510029 -0.12700217 -10.255351 0 1265300 -10.255351 -10.255351 0.044275804 0.054387987 0.07756109 0.00087833587 -10.255351 0 1265400 -10.255351 -10.255351 -0.0015809451 0.0072566389 -0.020667595 0.008668121 -10.255351 0 1265500 -10.255351 -10.255351 0.0020773392 0.0017572405 0.0077417725 -0.0032669953 -10.255351 0 1265600 -10.255351 -10.255351 0.0024834104 0.0026624644 0.0026736274 0.0021141395 -10.255351 0 1265700 -10.255351 -10.255351 0.0038054325 0.002980887 0.0019126349 0.0065227755 -10.255351 0 1265800 -10.255351 -10.255351 -0.0015109752 0.00056733903 -0.0011729565 -0.0039273082 -10.255351 0 1265900 -10.255351 -10.255351 5.5021773e-05 7.5912734e-05 0.00011164687 -2.2494282e-05 -10.255351 0 1266000 -10.255351 -10.255351 -1.9702166e-06 9.0427298e-06 8.5399788e-06 -2.3493358e-05 -10.255351 0 1266100 -10.255351 -10.255351 -1.8601362e-05 -2.2956666e-05 4.1085311e-06 -3.695595e-05 -10.255351 0 1266162 -10.255351 -10.255351 -6.9751734e-08 6.8922028e-07 -6.9869622e-07 -1.9977927e-07 -10.255351 0 Loop time of 21.1755 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2550653891 -10.2553507492 -10.2553507492 Force two-norm initial, final = 0.0636562 5.80703e-08 Force max component initial, final = 0.0595944 1.49025e-08 Final line search alpha, max atom move = 0.5 7.45124e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 97.75 Neigh | 0.029075 | 0.029075 | 0.029075 | 0.0 | 0.14 Comm | 0.11777 | 0.11777 | 0.11777 | 0.0 | 0.56 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.3286 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139305 ave 139305 max 139305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139305 Ave neighs/atom = 1200.91 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 : 1266162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266162 -10.258373 -10.258373 -5.6519996 4.7763043 -5.0224512 -16.709852 -10.258373 0 1266200 -10.258522 -10.258522 1.1709955 -0.25106442 1.7776637 1.9863873 -10.258522 0 1266300 -10.258529 -10.258529 0.02398183 -0.097797927 0.11741973 0.052323682 -10.258529 0 1266400 -10.25853 -10.25853 0.012820357 0.020455235 -0.0067524371 0.024758273 -10.25853 0 1266500 -10.25853 -10.25853 -0.0052104972 -0.0011614494 -0.0097851544 -0.0046848879 -10.25853 0 1266600 -10.25853 -10.25853 -0.00041441443 0.00022080119 0.001095115 -0.0025591595 -10.25853 0 1266700 -10.25853 -10.25853 0.00026286443 -0.00013467361 0.0002662354 0.0006570315 -10.25853 0 1266800 -10.25853 -10.25853 -0.00047208684 0.00013925081 -0.0005485098 -0.0010070015 -10.25853 0 1266860 -10.25853 -10.25853 -9.6220819e-06 -5.0754261e-06 -4.0356122e-05 1.6565303e-05 -10.25853 0 Loop time of 10.512 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583734567 -10.2585295367 -10.2585295367 Force two-norm initial, final = 0.0483094 1.50441e-07 Force max component initial, final = 0.0436821 1.05488e-07 Final line search alpha, max atom move = 1 1.05488e-07 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 97.59 Neigh | 0.029546 | 0.029546 | 0.029546 | 0.0 | 0.28 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.56 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.1636 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139397 ave 139397 max 139397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139397 Ave neighs/atom = 1201.7 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 : 1266860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266860 -10.259617 -10.259617 -1.9915397 4.6042363 -4.413594 -6.1652616 -10.259617 0 1266900 -10.259643 -10.259643 0.36649764 0.14389631 0.17830841 0.77728819 -10.259643 0 1267000 -10.259645 -10.259645 0.009422482 0.14765513 0.16221722 -0.28160491 -10.259645 0 1267100 -10.259645 -10.259645 -0.17769817 -0.22002975 -0.25136623 -0.06169853 -10.259645 0 1267200 -10.259646 -10.259646 0.042627397 0.013830504 0.0087828679 0.10526882 -10.259646 0 1267300 -10.259646 -10.259646 -0.0042913204 -0.013549552 0.0073386804 -0.00666309 -10.259646 0 1267400 -10.259646 -10.259646 0.0019129522 -0.00086997492 0.0063230387 0.00028579274 -10.259646 0 1267500 -10.259646 -10.259646 -0.0002307588 0.00081580067 -0.00025522246 -0.0012528546 -10.259646 0 1267600 -10.259646 -10.259646 -0.00080922782 -0.00011049815 -0.00090840418 -0.0014087811 -10.259646 0 1267695 -10.259646 -10.259646 3.7560653e-05 -2.7587705e-05 0.00010351348 3.6756181e-05 -10.259646 0 Loop time of 12.5337 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2596172055 -10.2596457337 -10.2596457337 Force two-norm initial, final = 0.0235585 4.46476e-07 Force max component initial, final = 0.0161136 2.70554e-07 Final line search alpha, max atom move = 1 2.70554e-07 Iterations, force evaluations = 835 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 97.82 Neigh | 0.0074508 | 0.0074508 | 0.0074508 | 0.0 | 0.06 Comm | 0.069696 | 0.069696 | 0.069696 | 0.0 | 0.56 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1948 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267695 -10.258118 -10.258118 2.9338196 4.0662691 -3.2610306 7.9962203 -10.258118 0 1267700 -10.258144 -10.258144 -4.0578604 2.3055725 -7.5084219 -6.9707319 -10.258144 0 1267800 -10.258158 -10.258158 -0.10944942 -0.38875945 0.099177013 -0.038765822 -10.258158 0 1267900 -10.258159 -10.258159 -0.013951196 -0.2449669 0.081250601 0.12186271 -10.258159 0 1268000 -10.258159 -10.258159 0.0814837 0.068703368 0.0094169474 0.16633078 -10.258159 0 1268100 -10.258159 -10.258159 0.060601037 0.05614689 0.10583299 0.019823235 -10.258159 0 1268200 -10.258159 -10.258159 0.0078664952 -0.016025948 0.024904149 0.014721285 -10.258159 0 1268300 -10.258159 -10.258159 -0.00032093346 -0.0064476625 -0.00057640626 0.0060612683 -10.258159 0 1268400 -10.258159 -10.258159 -0.00019361735 -8.357864e-05 -0.00028010786 -0.00021716554 -10.258159 0 1268441 -10.258159 -10.258159 0.0005441813 0.00041003487 0.00053074311 0.00069176591 -10.258159 0 Loop time of 11.1876 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2581179027 -10.2581594964 -10.2581594964 Force two-norm initial, final = 0.0255167 3.47259e-06 Force max component initial, final = 0.0208975 1.80784e-06 Final line search alpha, max atom move = 1 1.80784e-06 Iterations, force evaluations = 746 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 97.83 Neigh | 0.0074112 | 0.0074112 | 0.0074112 | 0.0 | 0.07 Comm | 0.061201 | 0.061201 | 0.061201 | 0.0 | 0.55 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.01 Other | | 0.1734 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139438 ave 139438 max 139438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139438 Ave neighs/atom = 1202.05 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268441 -10.25393 -10.25393 7.9984192 3.0197903 -1.808525 22.783992 -10.25393 0 1268500 -10.254177 -10.254177 0.095649976 -0.017794565 0.013276062 0.29146843 -10.254177 0 1268600 -10.254183 -10.254183 -0.083089443 -0.019418939 -0.11050894 -0.11934045 -10.254183 0 1268700 -10.254184 -10.254184 -0.15480868 -0.29664764 -0.056880187 -0.11089822 -10.254184 0 1268800 -10.254184 -10.254184 -0.015348576 -0.016550821 -0.013538313 -0.015956593 -10.254184 0 1268900 -10.254184 -10.254184 -0.00044097669 -0.0012963559 -0.00026624717 0.00023967296 -10.254184 0 1268979 -10.254184 -10.254184 -6.9095997e-05 5.2445506e-05 9.980018e-05 -0.00035953368 -10.254184 0 Loop time of 8.09999 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 = -10.2539304537 -10.2541836449 -10.2541836449 Force two-norm initial, final = 0.0617756 9.86354e-07 Force max component initial, final = 0.0595501 9.39647e-07 Final line search alpha, max atom move = 1 9.39647e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9102 | 7.9102 | 7.9102 | 0.0 | 97.66 Neigh | 0.018324 | 0.018324 | 0.018324 | 0.0 | 0.23 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 0.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.01 Other | | 0.1254 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 1268979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268979 -10.24788 -10.24788 11.916348 1.6198143 -0.47254777 34.601778 -10.24788 0 1269000 -10.248358 -10.248358 -1.1603664 -0.043509227 -2.535335 -0.90225483 -10.248358 0 1269100 -10.248423 -10.248423 -0.037052842 -0.28599857 -0.074550079 0.24939012 -10.248423 0 1269200 -10.248423 -10.248423 -0.016837906 -0.13850588 -0.14202451 0.23001668 -10.248423 0 1269300 -10.248423 -10.248423 -0.066158505 -0.026011354 -0.085885631 -0.08657853 -10.248423 0 1269400 -10.248423 -10.248423 -0.00045759159 -0.00089344412 -0.0012044899 0.00072515925 -10.248423 0 1269500 -10.248423 -10.248423 -0.0058495229 -0.0065273529 -0.0071230538 -0.0038981619 -10.248423 0 1269600 -10.248423 -10.248423 9.5978332e-05 0.00045244184 0.00058086176 -0.0007453686 -10.248423 0 1269690 -10.248423 -10.248423 -1.3513312e-07 -7.9938611e-06 2.5666369e-05 -1.8077907e-05 -10.248423 0 Loop time of 10.7665 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2478803695 -10.2484234899 -10.2484234899 Force two-norm initial, final = 0.0928147 2.04021e-07 Force max component initial, final = 0.0904622 6.71275e-08 Final line search alpha, max atom move = 0.5 3.35637e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 97.49 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 0.37 Comm | 0.061199 | 0.061199 | 0.061199 | 0.0 | 0.57 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.1674 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139238 ave 139238 max 139238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139238 Ave neighs/atom = 1200.33 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 : 1269690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269690 -10.241036 -10.241036 14.061719 0.19251431 0.49116121 41.501483 -10.241036 0 1269700 -10.24163 -10.24163 -12.15578 -5.5255765 -18.320224 -12.62154 -10.24163 0 1269800 -10.241781 -10.241781 0.23902399 0.25106969 0.21884434 0.24715795 -10.241781 0 1269900 -10.241782 -10.241782 0.056136875 0.040725563 0.087596392 0.040088669 -10.241782 0 1270000 -10.241782 -10.241782 0.017184879 -0.037403045 0.016987255 0.071970427 -10.241782 0 1270100 -10.241782 -10.241782 -0.014321644 -0.0080084926 -0.0071714786 -0.02778496 -10.241782 0 1270200 -10.241782 -10.241782 1.3978819e-05 0.0024711637 0.0017964156 -0.0042256428 -10.241782 0 1270300 -10.241782 -10.241782 0.00016138575 0.00032702721 0.00047971292 -0.00032258289 -10.241782 0 1270400 -10.241782 -10.241782 1.6123212e-05 1.9704721e-05 1.5877598e-05 1.2787316e-05 -10.241782 0 1270500 -10.241782 -10.241782 -3.433076e-07 -7.6061867e-06 -2.4255242e-06 9.0017881e-06 -10.241782 0 1270515 -10.241782 -10.241782 7.0719697e-06 -5.5886664e-06 3.9686169e-06 2.2835959e-05 -10.241782 0 Loop time of 12.4676 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 = -10.2410361823 -10.2417822819 -10.2417822819 Force two-norm initial, final = 0.111173 6.30669e-08 Force max component initial, final = 0.108544 5.97212e-08 Final line search alpha, max atom move = 1 5.97212e-08 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.158 | 12.158 | 12.158 | 0.0 | 97.52 Neigh | 0.044709 | 0.044709 | 0.044709 | 0.0 | 0.36 Comm | 0.070631 | 0.070631 | 0.070631 | 0.0 | 0.57 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.1933 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139160 ave 139160 max 139160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139160 Ave neighs/atom = 1199.66 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 : 1270515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270515 -10.234217 -10.234217 14.553512 -1.0169153 1.0545114 43.622941 -10.234217 0 1270600 -10.235012 -10.235012 0.39802302 -0.24554752 0.54953479 0.89008177 -10.235012 0 1270700 -10.235017 -10.235017 -0.05352495 -0.10157265 -0.077888608 0.018886406 -10.235017 0 1270800 -10.235017 -10.235017 0.079679905 0.093247971 0.084443036 0.061348708 -10.235017 0 1270900 -10.235017 -10.235017 -0.015131512 -0.016773496 0.00069645647 -0.029317497 -10.235017 0 1271000 -10.235017 -10.235017 0.0073131926 -0.00067382823 0.0071556852 0.015457721 -10.235017 0 1271100 -10.235017 -10.235017 -5.4273896e-05 0.0076748514 -0.0040065365 -0.0038311366 -10.235017 0 1271200 -10.235017 -10.235017 0.0028069757 0.0034433877 0.0053103105 -0.00033277104 -10.235017 0 1271300 -10.235017 -10.235017 0.0012544471 0.0015827492 0.0011591128 0.0010214794 -10.235017 0 1271400 -10.235017 -10.235017 -0.00097348851 -0.00089793156 0.00096200185 -0.0029845358 -10.235017 0 1271500 -10.235017 -10.235017 7.9328815e-05 -2.6361859e-05 -1.7363187e-05 0.00028171149 -10.235017 0 1271600 -10.235017 -10.235017 0.00014592055 0.00014830207 0.00031429116 -2.4831568e-05 -10.235017 0 1271700 -10.235017 -10.235017 -0.00022268537 -0.00035907 -0.00032614079 1.7154673e-05 -10.235017 0 1271800 -10.235017 -10.235017 3.2928477e-05 9.2301264e-05 4.6523933e-05 -4.0039766e-05 -10.235017 0 1271826 -10.235017 -10.235017 -7.1766039e-06 5.0159164e-05 3.1416514e-05 -0.00010310549 -10.235017 0 Loop time of 19.7213 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.234216782 -10.2350173011 -10.2350173011 Force two-norm initial, final = 0.116885 3.14288e-07 Force max component initial, final = 0.114148 2.69778e-07 Final line search alpha, max atom move = 1 2.69778e-07 Iterations, force evaluations = 1311 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 97.73 Neigh | 0.030127 | 0.030127 | 0.030127 | 0.0 | 0.15 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.56 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.3066 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 1198.1 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 : 1271826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271826 -10.22789 -10.22789 13.862319 -1.8350522 1.27315 42.14886 -10.22789 0 1271900 -10.228625 -10.228625 0.068943715 0.17156342 0.055215109 -0.019947387 -10.228625 0 1272000 -10.228627 -10.228627 -0.12975876 0.046344024 -0.30171715 -0.13390316 -10.228627 0 1272100 -10.228628 -10.228628 -0.00044970355 -0.0080220417 0.0089099243 -0.0022369933 -10.228628 0 1272200 -10.228628 -10.228628 0.0033360731 0.0090439178 -0.0042164094 0.0051807108 -10.228628 0 1272300 -10.228628 -10.228628 -0.0056386089 -0.0043827276 -0.0056307875 -0.0069023116 -10.228628 0 1272400 -10.228628 -10.228628 0.00085272404 0.00098428961 0.001002878 0.00057100449 -10.228628 0 1272500 -10.228628 -10.228628 -3.9399377e-05 -0.00012175969 -0.00010132118 0.00010488274 -10.228628 0 1272532 -10.228628 -10.228628 -2.3049107e-09 -8.4289955e-07 1.180262e-06 -3.4427714e-07 -10.228628 0 Loop time of 10.6557 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2278903068 -10.2286275358 -10.2286275358 Force two-norm initial, final = 0.113015 4.98295e-08 Force max component initial, final = 0.110347 1.15805e-08 Final line search alpha, max atom move = 0.5 5.79025e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 97.46 Neigh | 0.044077 | 0.044077 | 0.044077 | 0.0 | 0.41 Comm | 0.060882 | 0.060882 | 0.060882 | 0.0 | 0.57 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138949 ave 138949 max 138949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138949 Ave neighs/atom = 1197.84 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 : 1272532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272532 -10.230884 -10.230884 -4.482801 -1.0106962 1.2049208 -13.642628 -10.230884 0 1272600 -10.230975 -10.230975 -0.13601671 0.012582097 -0.049778562 -0.37085367 -10.230975 0 1272700 -10.230976 -10.230976 -0.0086524729 -0.0075473352 -0.05457009 0.036160006 -10.230976 0 1272800 -10.230976 -10.230976 0.04672051 0.016141539 0.042601628 0.081418362 -10.230976 0 1272900 -10.230976 -10.230976 -0.0062540395 0.0043776339 -0.023622825 0.00048307221 -10.230976 0 1273000 -10.230976 -10.230976 -0.00076663136 0.0013582934 -0.0030242861 -0.00063390142 -10.230976 0 1273029 -10.230976 -10.230976 0.0036548987 0.0036370692 0.0043870803 0.0029405467 -10.230976 0 Loop time of 7.49702 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2308844712 -10.2309759817 -10.2309759817 Force two-norm initial, final = 0.036757 1.6981e-05 Force max component initial, final = 0.035735 1.14889e-05 Final line search alpha, max atom move = 1 1.14889e-05 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3191 | 7.3191 | 7.3191 | 0.0 | 97.63 Neigh | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.25 Comm | 0.042002 | 0.042002 | 0.042002 | 0.0 | 0.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Other | | 0.1167 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 1197.32 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 : 1273029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273029 -10.224672 -10.224672 12.356361 -2.4850406 1.6806143 37.873509 -10.224672 0 1273100 -10.225244 -10.225244 0.5371866 -0.18455299 0.92001785 0.87609493 -10.225244 0 1273200 -10.225259 -10.225259 0.064355841 -0.8435629 0.34421418 0.69241624 -10.225259 0 1273300 -10.225264 -10.225264 0.03023732 0.4229312 0.15269748 -0.48491672 -10.225264 0 1273400 -10.225268 -10.225268 -0.097414462 -0.13005365 -0.15615743 -0.0060323003 -10.225268 0 1273500 -10.225269 -10.225269 0.027796057 0.033545997 0.03770473 0.012137444 -10.225269 0 1273600 -10.225269 -10.225269 0.0065675366 -0.0041773372 0.019267131 0.0046128164 -10.225269 0 1273700 -10.225269 -10.225269 -0.00014106161 0.0011396834 -0.0016127983 4.9930022e-05 -10.225269 0 1273745 -10.225269 -10.225269 1.0788511e-06 0.00016301919 0.00013020387 -0.00028998651 -10.225269 0 Loop time of 10.8151 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.224672165 -10.2252691134 -10.2252691134 Force two-norm initial, final = 0.101714 1.12521e-06 Force max component initial, final = 0.0991856 7.59412e-07 Final line search alpha, max atom move = 0.5 3.79706e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 97.60 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 0.27 Comm | 0.06093 | 0.06093 | 0.06093 | 0.0 | 0.56 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1682 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 1273745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273745 -10.219831 -10.219831 10.777158 -2.5781251 1.5118702 33.397728 -10.219831 0 1273800 -10.22028 -10.22028 0.086419373 -0.79917475 0.98264152 0.075791348 -10.22028 0 1273900 -10.220295 -10.220295 -0.42203794 -0.63610375 -1.0013205 0.37131046 -10.220295 0 1274000 -10.220296 -10.220296 -0.029636184 -0.024848371 -0.022423021 -0.041637161 -10.220296 0 1274100 -10.220296 -10.220296 -0.0099794303 -0.018678257 -0.022046129 0.010786095 -10.220296 0 1274200 -10.220296 -10.220296 -0.00025421518 -0.0032535667 0.00056112549 0.0019297957 -10.220296 0 1274300 -10.220296 -10.220296 7.0409967e-05 0.00026269336 -0.00038380053 0.00033233707 -10.220296 0 1274400 -10.220296 -10.220296 6.2087944e-05 -2.0515142e-05 6.8760433e-05 0.00013801854 -10.220296 0 1274451 -10.220296 -10.220296 1.5535872e-07 4.0246476e-07 -6.007493e-07 6.6436069e-07 -10.220296 0 Loop time of 10.6457 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2198308935 -10.2202961028 -10.2202961028 Force two-norm initial, final = 0.0897668 2.63247e-08 Force max component initial, final = 0.0875049 5.60498e-09 Final line search alpha, max atom move = 0.5 2.80249e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 97.59 Neigh | 0.029941 | 0.029941 | 0.029941 | 0.0 | 0.28 Comm | 0.059829 | 0.059829 | 0.059829 | 0.0 | 0.56 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 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 : 1274451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274451 -10.215789 -10.215789 9.0438129 -2.4341807 1.2923395 28.27328 -10.215789 0 1274500 -10.216113 -10.216113 -2.0566081 -3.6428948 -0.71950557 -1.8074239 -10.216113 0 1274600 -10.216124 -10.216124 0.024969037 -0.057349346 0.088745674 0.043510782 -10.216124 0 1274700 -10.216124 -10.216124 0.017516831 -0.023056765 0.054984595 0.020622663 -10.216124 0 1274800 -10.216124 -10.216124 0.0017243344 0.0019011213 0.0036793796 -0.00040749762 -10.216124 0 1274900 -10.216124 -10.216124 -0.0042094743 -0.01763538 0.014220913 -0.0092139556 -10.216124 0 1275000 -10.216124 -10.216124 0.00075847571 -0.00057087184 -0.00045674798 0.003303047 -10.216124 0 1275100 -10.216124 -10.216124 -0.00086090947 0.00097627412 -0.0021413314 -0.0014176711 -10.216124 0 1275200 -10.216124 -10.216124 3.0718591e-05 0.0004626788 5.4315463e-05 -0.00042483849 -10.216124 0 1275300 -10.216124 -10.216124 -3.879943e-05 -4.0765745e-05 -4.3815858e-05 -3.1816688e-05 -10.216124 0 1275400 -10.216124 -10.216124 -2.1426486e-07 -1.8616069e-06 -2.0823776e-06 3.3011899e-06 -10.216124 0 1275500 -10.216124 -10.216124 9.4487378e-06 1.2628094e-05 7.5588662e-06 8.1592531e-06 -10.216124 0 1275508 -10.216124 -10.216124 1.2886354e-09 -7.4715519e-09 1.6321815e-08 -4.9843566e-09 -10.216124 0 Loop time of 15.9172 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2157891532 -10.2161243553 -10.2161243553 Force two-norm initial, final = 0.0760439 2.07186e-09 Force max component initial, final = 0.0741097 5.12712e-10 Final line search alpha, max atom move = 0.5 2.56356e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.548 | 15.548 | 15.548 | 0.0 | 97.68 Neigh | 0.033029 | 0.033029 | 0.033029 | 0.0 | 0.21 Comm | 0.088874 | 0.088874 | 0.088874 | 0.0 | 0.56 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.01 Other | | 0.2463 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139055 ave 139055 max 139055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139055 Ave neighs/atom = 1198.75 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 : 1275508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275508 -10.212545 -10.212545 7.2572145 -2.1328231 1.0453821 22.859085 -10.212545 0 1275600 -10.212766 -10.212766 0.27041857 0.40846293 0.41214872 -0.0093559366 -10.212766 0 1275700 -10.212767 -10.212767 0.049494198 0.12400722 -0.029004705 0.053480078 -10.212767 0 1275800 -10.212767 -10.212767 0.0098187654 -0.0069392078 0.02477427 0.011621234 -10.212767 0 1275900 -10.212767 -10.212767 -0.0041036421 0.0029402833 -0.015649524 0.00039831465 -10.212767 0 1276000 -10.212767 -10.212767 -0.0015167904 -0.0024747913 -0.0023429529 0.00026737291 -10.212767 0 1276100 -10.212767 -10.212767 -2.6970728e-05 -5.4789234e-05 -1.211262e-05 -1.401033e-05 -10.212767 0 1276181 -10.212767 -10.212767 2.0104723e-07 3.983272e-06 -1.6451201e-06 -1.7350103e-06 -10.212767 0 Loop time of 10.1331 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2125451546 -10.2127666055 -10.2127666055 Force two-norm initial, final = 0.0615206 1.22268e-08 Force max component initial, final = 0.0599399 1.04482e-08 Final line search alpha, max atom move = 1 1.04482e-08 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.895 | 9.895 | 9.895 | 0.0 | 97.65 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 0.23 Comm | 0.056862 | 0.056862 | 0.056862 | 0.0 | 0.56 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Other | | 0.1571 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139046 ave 139046 max 139046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139046 Ave neighs/atom = 1198.67 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 : 1276181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276181 -10.210081 -10.210081 5.4906267 -1.7148378 0.79798431 17.388733 -10.210081 0 1276200 -10.210191 -10.210191 0.28503671 0.25710901 0.85872102 -0.26071988 -10.210191 0 1276300 -10.210205 -10.210205 -0.27903577 0.17693461 -0.6704524 -0.34358953 -10.210205 0 1276400 -10.210208 -10.210208 -0.092163696 -0.067464608 0.10022272 -0.30924919 -10.210208 0 1276500 -10.210209 -10.210209 0.26903624 0.10468417 0.38876112 0.31366345 -10.210209 0 1276600 -10.210211 -10.210211 -0.0014696751 -0.004804057 0.0041132873 -0.0037182556 -10.210211 0 1276700 -10.210211 -10.210211 -0.001261569 0.00015550852 -0.003449296 -0.00049091965 -10.210211 0 1276768 -10.210211 -10.210211 0.0017642981 0.0014471883 0.0031316383 0.00071406785 -10.210211 0 Loop time of 8.85018 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2100805711 -10.2102109536 -10.2102109536 Force two-norm initial, final = 0.0468263 9.64036e-06 Force max component initial, final = 0.0456096 8.21584e-06 Final line search alpha, max atom move = 1 8.21584e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6317 | 8.6317 | 8.6317 | 0.0 | 97.53 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 0.34 Comm | 0.049977 | 0.049977 | 0.049977 | 0.0 | 0.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.01 Other | | 0.1372 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139057 ave 139057 max 139057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139057 Ave neighs/atom = 1198.77 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 : 1276768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276768 -10.208374 -10.208374 3.7951651 -1.2214296 0.56606297 12.040862 -10.208374 0 1276800 -10.208431 -10.208431 -0.6359546 0.057939832 -1.1416224 -0.82418121 -10.208431 0 1276900 -10.208436 -10.208436 0.08537663 -0.30224077 0.34123305 0.21713761 -10.208436 0 1277000 -10.208437 -10.208437 -0.044355165 -0.18853608 0.079311344 -0.023840765 -10.208437 0 1277100 -10.208438 -10.208438 -0.086536666 -0.13468135 -0.032116305 -0.092812342 -10.208438 0 1277200 -10.208438 -10.208438 0.070216737 0.041499578 0.09264668 0.076503952 -10.208438 0 1277300 -10.208438 -10.208438 0.00035982465 3.0351573e-05 0.0014930369 -0.00044391451 -10.208438 0 1277400 -10.208438 -10.208438 -7.8064222e-06 -3.0145506e-05 5.9407777e-05 -5.2681537e-05 -10.208438 0 1277500 -10.208438 -10.208438 -6.4849746e-06 2.330736e-06 2.4241977e-06 -2.4209857e-05 -10.208438 0 1277600 -10.208438 -10.208438 3.3060985e-06 2.1009597e-06 2.1313516e-06 5.6859842e-06 -10.208438 0 1277698 -10.208438 -10.208438 1.3287416e-08 1.4742187e-08 1.469146e-08 1.0428603e-08 -10.208438 0 Loop time of 13.9651 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.208374147 -10.2084379204 -10.2084379204 Force two-norm initial, final = 0.0324392 6.92449e-11 Force max component initial, final = 0.0315899 3.8684e-11 Final line search alpha, max atom move = 1 3.8684e-11 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 97.77 Neigh | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.11 Comm | 0.077631 | 0.077631 | 0.077631 | 0.0 | 0.56 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.2177 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139044 ave 139044 max 139044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139044 Ave neighs/atom = 1198.66 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277698 -10.207407 -10.207407 2.1457905 -0.68576126 0.31293575 6.8101971 -10.207407 0 1277700 -10.207408 -10.207408 0.039637547 0.49821336 0.44063065 -0.81993137 -10.207408 0 1277800 -10.207428 -10.207428 0.17989298 0.20750554 0.2469388 0.085234608 -10.207428 0 1277900 -10.207428 -10.207428 -0.023947589 -0.0044588793 -0.055523959 -0.011859928 -10.207428 0 1278000 -10.207428 -10.207428 -0.025152615 -0.084713201 0.031848329 -0.022592974 -10.207428 0 1278100 -10.207428 -10.207428 -0.00077584676 -0.00057687479 0.0033292453 -0.0050799107 -10.207428 0 1278200 -10.207428 -10.207428 -0.00017771496 -0.0014844264 0.00077046108 0.00018082046 -10.207428 0 1278254 -10.207428 -10.207428 0.00027330962 0.00013476635 0.00055275143 0.00013241109 -10.207428 0 Loop time of 8.35984 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2074071086 -10.2074284443 -10.2074284443 Force two-norm initial, final = 0.0183562 1.64085e-06 Force max component initial, final = 0.0178699 1.45054e-06 Final line search alpha, max atom move = 1 1.45054e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.172 | 8.172 | 8.172 | 0.0 | 97.75 Neigh | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.13 Comm | 0.04636 | 0.04636 | 0.04636 | 0.0 | 0.55 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.01 Other | | 0.1296 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139003 ave 139003 max 139003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139003 Ave neighs/atom = 1198.3 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 : 1278254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278254 -10.207169 -10.207169 0.54424566 -0.16865675 0.080894719 1.720499 -10.207169 0 1278300 -10.207171 -10.207171 0.015287389 0.012473209 0.022379047 0.011009912 -10.207171 0 1278400 -10.207171 -10.207171 -0.0079157053 -0.0050956762 -0.015608072 -0.0030433677 -10.207171 0 1278500 -10.207171 -10.207171 -0.0027306625 -0.0035952084 -0.0010567638 -0.0035400154 -10.207171 0 1278600 -10.207171 -10.207171 -0.001813857 -0.002637641 0.00049916437 -0.0033030944 -10.207171 0 1278700 -10.207171 -10.207171 -4.7002652e-05 -0.00010965786 0.00038797173 -0.00041932183 -10.207171 0 1278800 -10.207171 -10.207171 4.6422355e-06 8.6190661e-06 -2.5821767e-05 3.1129407e-05 -10.207171 0 1278848 -10.207171 -10.207171 3.7048807e-06 4.2190205e-06 4.461121e-06 2.4345005e-06 -10.207171 0 Loop time of 8.91809 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 = -10.207168606 -10.2071708212 -10.2071708212 Force two-norm initial, final = 0.00469308 2.20501e-08 Force max component initial, final = 0.00451501 1.17073e-08 Final line search alpha, max atom move = 1 1.17073e-08 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7293 | 8.7293 | 8.7293 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04884 | 0.04884 | 0.04884 | 0.0 | 0.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.01 Other | | 0.1392 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138935 ave 138935 max 138935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138935 Ave neighs/atom = 1197.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278848 -10.207656 -10.207656 -1.0179055 0.3529412 -0.16540229 -3.2412554 -10.207656 0 1278900 -10.207661 -10.207661 0.029483289 0.04698011 0.035579755 0.0058900011 -10.207661 0 1279000 -10.207662 -10.207662 -0.080667878 -0.14177964 -0.049846205 -0.050377786 -10.207662 0 1279100 -10.207662 -10.207662 -0.00027435189 0.0034375562 -0.0010332595 -0.0032273524 -10.207662 0 1279164 -10.207662 -10.207662 -0.00010763071 -6.4696679e-05 -4.8182968e-05 -0.00021001249 -10.207662 0 Loop time of 4.75547 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2076560381 -10.2076616784 -10.2076616784 Force two-norm initial, final = 0.00876639 6.15057e-07 Force max component initial, final = 0.00850605 5.51137e-07 Final line search alpha, max atom move = 1 5.51137e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6508 | 4.6508 | 4.6508 | 0.0 | 97.80 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.08 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.55 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Other | | 0.07431 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138904 ave 138904 max 138904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138904 Ave neighs/atom = 1197.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279164 -10.208877 -10.208877 -2.5414146 0.83366282 -0.37476365 -8.0831429 -10.208877 0 1279200 -10.208906 -10.208906 -0.0065718307 0.08620469 -0.12642343 0.02050325 -10.208906 0 1279300 -10.208907 -10.208907 -0.1415084 -0.075933434 -0.31575808 -0.03283368 -10.208907 0 1279400 -10.208907 -10.208907 -0.035348472 0.04869015 -0.092802155 -0.06193341 -10.208907 0 1279500 -10.208908 -10.208908 -0.058894745 -0.060819872 -0.0013672262 -0.11449714 -10.208908 0 1279600 -10.208908 -10.208908 0.00023497121 -0.0048439466 0.0035151998 0.0020336604 -10.208908 0 1279700 -10.208908 -10.208908 -3.0085117e-06 -2.0705291e-05 4.1827655e-05 -3.0147899e-05 -10.208908 0 1279800 -10.208908 -10.208908 -5.8032765e-07 -4.9380298e-06 -1.0444069e-05 1.3641116e-05 -10.208908 0 1279875 -10.208908 -10.208908 -1.7162478e-09 3.8609859e-07 -2.7380097e-07 -1.1744636e-07 -10.208908 0 Loop time of 10.6936 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2088767409 -10.2089077803 -10.2089077803 Force two-norm initial, final = 0.0217807 1.686e-09 Force max component initial, final = 0.0212117 1.01306e-09 Final line search alpha, max atom move = 0.5 5.06532e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 97.78 Neigh | 0.01113 | 0.01113 | 0.01113 | 0.0 | 0.10 Comm | 0.059396 | 0.059396 | 0.059396 | 0.0 | 0.56 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.01 Other | | 0.1657 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138954 ave 138954 max 138954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138954 Ave neighs/atom = 1197.88 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279875 -10.210845 -10.210845 -3.9984836 1.3006302 -0.57885285 -12.717228 -10.210845 0 1279900 -10.210916 -10.210916 0.031505171 -0.066442353 0.049750684 0.11120718 -10.210916 0 1280000 -10.210922 -10.210922 -0.033691791 0.09333202 -0.12611384 -0.068293552 -10.210922 0 1280100 -10.210922 -10.210922 0.078128632 0.030311408 0.077737084 0.12633741 -10.210922 0 1280200 -10.210922 -10.210922 -0.037918035 0.040640755 -0.052814319 -0.10158054 -10.210922 0 1280300 -10.210923 -10.210923 0.0027692071 -0.031347868 0.016148281 0.023507208 -10.210923 0 1280400 -10.210923 -10.210923 0.0010515505 0.0014836253 0.00081039252 0.00086063362 -10.210923 0 1280474 -10.210923 -10.210923 5.8247307e-05 -4.4998071e-05 3.3780664e-05 0.00018595933 -10.210923 0 Loop time of 9.01941 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2108446952 -10.2109225351 -10.2109225351 Force two-norm initial, final = 0.0342611 5.18988e-07 Force max component initial, final = 0.0333684 4.87934e-07 Final line search alpha, max atom move = 1 4.87934e-07 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8098 | 8.8098 | 8.8098 | 0.0 | 97.68 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 0.20 Comm | 0.050444 | 0.050444 | 0.050444 | 0.0 | 0.56 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.01 Other | | 0.14 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138999 ave 138999 max 138999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138999 Ave neighs/atom = 1198.27 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 : 1280474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280474 -10.21358 -10.21358 -5.4980985 1.6568067 -0.80478514 -17.346317 -10.21358 0 1280500 -10.213713 -10.213713 0.9462832 -1.323095 2.8352033 1.3267413 -10.213713 0 1280600 -10.213726 -10.213726 0.067844663 0.25694112 -0.13275474 0.079347611 -10.213726 0 1280700 -10.213726 -10.213726 0.0134586 0.0030033889 0.012520212 0.024852198 -10.213726 0 1280800 -10.213726 -10.213726 0.0062242471 0.0048184563 0.00086596009 0.012988325 -10.213726 0 1280900 -10.213726 -10.213726 -0.002992753 -0.011530179 0.010979035 -0.0084271148 -10.213726 0 1281000 -10.213726 -10.213726 -0.00089216009 0.0059014466 -0.0020506637 -0.0065272631 -10.213726 0 1281100 -10.213726 -10.213726 -0.00057423116 0.0007586798 -0.00067264358 -0.0018087297 -10.213726 0 1281195 -10.213726 -10.213726 9.8498466e-07 -1.9556556e-06 -3.476e-06 8.3866096e-06 -10.213726 0 Loop time of 10.8709 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2135798562 -10.2137259991 -10.2137259991 Force two-norm initial, final = 0.0466921 5.02387e-08 Force max component initial, final = 0.0455061 2.20013e-08 Final line search alpha, max atom move = 0.5 1.10007e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 97.64 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.24 Comm | 0.060738 | 0.060738 | 0.060738 | 0.0 | 0.56 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1687 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139048 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 1198.69 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 : 1281195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281195 -10.217103 -10.217103 -6.9150359 1.9198894 -0.97658716 -21.68841 -10.217103 0 1281200 -10.217258 -10.217258 -3.5838927 -1.0725147 -0.84709874 -8.8320646 -10.217258 0 1281300 -10.217335 -10.217335 -0.20238363 -0.37142942 -0.074622847 -0.16109862 -10.217335 0 1281400 -10.217336 -10.217336 0.093374041 0.11151441 0.099572677 0.069035035 -10.217336 0 1281500 -10.217336 -10.217336 0.013161722 -0.0039345476 0.013162781 0.030256933 -10.217336 0 1281600 -10.217336 -10.217336 0.00025956061 -0.01039191 -0.0099943566 0.021164949 -10.217336 0 1281700 -10.217336 -10.217336 0.00048855676 -0.0013791014 0.0024724847 0.00037228699 -10.217336 0 1281800 -10.217336 -10.217336 0.00026734843 -0.0010358153 -0.0021387711 0.0039766317 -10.217336 0 1281900 -10.217336 -10.217336 1.8543931e-06 2.8390833e-06 -2.1013272e-05 2.3737368e-05 -10.217336 0 1281908 -10.217336 -10.217336 0.00034840402 0.00013659148 0.00056036166 0.00034825892 -10.217336 0 Loop time of 10.7587 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2171026429 -10.2173364831 -10.2173364831 Force two-norm initial, final = 0.0583445 1.85338e-06 Force max component initial, final = 0.0568825 1.46924e-06 Final line search alpha, max atom move = 1 1.46924e-06 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.53 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 0.34 Comm | 0.0609 | 0.0609 | 0.0609 | 0.0 | 0.57 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.01 Other | | 0.1664 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 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 : 1281908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281908 -10.221422 -10.221422 -8.3115424 2.0721205 -1.1698064 -25.836941 -10.221422 0 1282000 -10.22176 -10.22176 -0.022566833 -0.051846909 -0.055356708 0.039503118 -10.22176 0 1282100 -10.22176 -10.22176 0.021740839 0.0013956977 0.041147621 0.022679197 -10.22176 0 1282200 -10.22176 -10.22176 0.0012838907 0.0012314607 0.00065223131 0.0019679802 -10.22176 0 1282268 -10.22176 -10.22176 -5.7166148e-07 -1.6681962e-05 3.6927815e-05 -2.1960837e-05 -10.22176 0 Loop time of 5.46738 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2214219119 -10.2217603453 -10.2217603453 Force two-norm initial, final = 0.0694552 7.27534e-07 Force max component initial, final = 0.0677411 1.72006e-07 Final line search alpha, max atom move = 0.5 8.60028e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3093 | 5.3093 | 5.3093 | 0.0 | 97.11 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 0.75 Comm | 0.032068 | 0.032068 | 0.032068 | 0.0 | 0.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Other | | 0.08477 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139092 ave 139092 max 139092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139092 Ave neighs/atom = 1199.07 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 : 1282268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282268 -10.22652 -10.22652 -9.5762981 2.0875975 -1.3039175 -29.512574 -10.22652 0 1282300 -10.226941 -10.226941 -0.17052049 -0.61422287 -0.4144784 0.5171398 -10.226941 0 1282400 -10.226971 -10.226971 0.20819129 0.025209631 0.68389756 -0.084533325 -10.226971 0 1282500 -10.226972 -10.226972 0.007364006 -0.029852446 0.07559679 -0.023652326 -10.226972 0 1282600 -10.226972 -10.226972 0.0012204458 0.0085138299 -0.00063460941 -0.0042178831 -10.226972 0 1282700 -10.226972 -10.226972 -0.0041198634 -0.002947209 -0.0038164322 -0.0055959489 -10.226972 0 1282800 -10.226972 -10.226972 1.1284635e-05 1.7040303e-05 1.4385398e-05 2.4282034e-06 -10.226972 0 1282900 -10.226972 -10.226972 -2.6709907e-08 -1.1434933e-07 -1.254212e-07 1.596408e-07 -10.226972 0 1282922 -10.226972 -10.226972 8.8022195e-08 9.6002876e-08 6.8402726e-08 9.9660985e-08 -10.226972 0 Loop time of 9.86766 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2265202731 -10.2269719219 -10.2269719219 Force two-norm initial, final = 0.0792798 4.07315e-10 Force max component initial, final = 0.0773484 2.61203e-10 Final line search alpha, max atom move = 1 2.61203e-10 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6246 | 9.6246 | 9.6246 | 0.0 | 97.54 Neigh | 0.033406 | 0.033406 | 0.033406 | 0.0 | 0.34 Comm | 0.055762 | 0.055762 | 0.055762 | 0.0 | 0.57 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.01 Other | | 0.153 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 1197.64 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 : 1282922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282922 -10.23232 -10.23232 -10.653575 1.9148434 -1.3942304 -32.481339 -10.23232 0 1283000 -10.232861 -10.232861 -0.30620615 1.1317761 -0.2495972 -1.8007974 -10.232861 0 1283100 -10.232878 -10.232878 -0.017937993 0.028478954 -0.0069211802 -0.075371754 -10.232878 0 1283200 -10.232878 -10.232878 0.0014640595 -0.0020496969 -0.014522366 0.020964241 -10.232878 0 1283300 -10.232878 -10.232878 -0.019263722 -0.01550553 -0.012987102 -0.029298533 -10.232878 0 1283400 -10.232878 -10.232878 -0.0038996975 -0.0022237977 -0.0053484756 -0.0041268193 -10.232878 0 1283500 -10.232878 -10.232878 -0.0013566717 -0.0011765381 -0.0025310651 -0.00036241179 -10.232878 0 1283600 -10.232878 -10.232878 -1.7277727e-05 -0.00030468721 7.839082e-05 0.00017446321 -10.232878 0 1283628 -10.232878 -10.232878 -6.4621395e-08 -2.4301452e-07 9.1467092e-09 4.0003623e-08 -10.232878 0 Loop time of 10.6684 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2323197977 -10.2328779216 -10.2328779216 Force two-norm initial, final = 0.0871853 3.68592e-08 Force max component initial, final = 0.085092 7.44289e-09 Final line search alpha, max atom move = 0.5 3.72145e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 97.31 Neigh | 0.059957 | 0.059957 | 0.059957 | 0.0 | 0.56 Comm | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.58 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.01 Other | | 0.1643 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138946 ave 138946 max 138946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138946 Ave neighs/atom = 1197.81 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 : 1283628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283628 -10.238634 -10.238634 -11.317192 1.5237934 -1.3420113 -34.133357 -10.238634 0 1283700 -10.239241 -10.239241 -0.84358987 -1.1753375 0.45890086 -1.8143329 -10.239241 0 1283800 -10.239263 -10.239263 -0.46522066 -0.99181504 0.072083076 -0.47593001 -10.239263 0 1283900 -10.239263 -10.239263 -0.023233191 0.0099763112 -0.027918892 -0.051756991 -10.239263 0 1284000 -10.239263 -10.239263 0.00076432716 -0.061869152 0.054974774 0.0091873596 -10.239263 0 1284100 -10.239264 -10.239264 0.015708525 0.021348811 0.024244474 0.001532291 -10.239264 0 1284200 -10.239264 -10.239264 0.0059692856 0.0097287464 0.01021468 -0.0020355699 -10.239264 0 1284300 -10.239264 -10.239264 0.0056493771 0.0089856124 0.0092814122 -0.0013188932 -10.239264 0 1284400 -10.239264 -10.239264 -0.00034302218 -0.015313294 0.013025729 0.0012584985 -10.239264 0 1284500 -10.239264 -10.239264 0.00026745072 0.00049983491 0.00050328561 -0.00020076837 -10.239264 0 1284600 -10.239264 -10.239264 -3.5495351e-06 -2.8834259e-06 -2.7332558e-06 -5.0319236e-06 -10.239264 0 1284607 -10.239264 -10.239264 -4.4946084e-07 -1.6728222e-07 -3.5925632e-07 -8.2184398e-07 -10.239264 0 Loop time of 14.7957 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2386339894 -10.2392635268 -10.2392635268 Force two-norm initial, final = 0.0915489 2.67914e-09 Force max component initial, final = 0.0893772 2.15209e-09 Final line search alpha, max atom move = 1 2.15209e-09 Iterations, force evaluations = 979 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.429 | 14.429 | 14.429 | 0.0 | 97.52 Neigh | 0.05233 | 0.05233 | 0.05233 | 0.0 | 0.35 Comm | 0.084302 | 0.084302 | 0.084302 | 0.0 | 0.57 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.2287 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 1199.13 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 : 1284607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284607 -10.245095 -10.245095 -11.317851 0.85556964 -1.0819194 -33.727204 -10.245095 0 1284700 -10.245709 -10.245709 -1.1961838 -1.8066429 -0.47447185 -1.3074366 -10.245709 0 1284800 -10.245718 -10.245718 -0.022871816 0.29672861 -0.27409902 -0.091245041 -10.245718 0 1284900 -10.24572 -10.24572 -0.0094114132 -0.16488199 0.17134446 -0.0346967 -10.24572 0 1285000 -10.24572 -10.24572 0.0042732247 0.0051591539 0.0071609578 0.00049956235 -10.24572 0 1285100 -10.24572 -10.24572 0.00034957881 -0.0036500595 0.0011336752 0.0035651207 -10.24572 0 1285200 -10.24572 -10.24572 6.5446551e-06 -0.00072182692 -0.00043453783 0.0011759987 -10.24572 0 1285300 -10.24572 -10.24572 0.00087682798 0.0013961739 0.0010668179 0.00016749214 -10.24572 0 1285400 -10.24572 -10.24572 8.0876449e-05 -0.00051823531 0.00053498087 0.00022588379 -10.24572 0 1285500 -10.24572 -10.24572 3.5681594e-07 -2.4627217e-06 -4.3562154e-06 7.8893848e-06 -10.24572 0 1285596 -10.24572 -10.24572 4.9192279e-09 6.6939638e-09 -2.9485443e-08 3.7549163e-08 -10.24572 0 Loop time of 14.946 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 = -10.2450949109 -10.2457202153 -10.2457202153 Force two-norm initial, final = 0.0903908 1.48093e-10 Force max component initial, final = 0.0882703 9.82799e-11 Final line search alpha, max atom move = 1 9.82799e-11 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 14.58 | 14.58 | 0.0 | 97.55 Neigh | 0.048312 | 0.048312 | 0.048312 | 0.0 | 0.32 Comm | 0.084466 | 0.084466 | 0.084466 | 0.0 | 0.57 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.2319 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139240 ave 139240 max 139240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139240 Ave neighs/atom = 1200.34 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 : 1285596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285596 -10.251081 -10.251081 -10.303828 -0.11082385 -0.55417255 -30.246489 -10.251081 0 1285600 -10.251324 -10.251324 -1.5839851 10.803431 20.06659 -35.621976 -10.251324 0 1285700 -10.251586 -10.251586 -0.18982289 -0.68190109 -0.11678686 0.22921928 -10.251586 0 1285800 -10.251588 -10.251588 -0.047929353 -0.082037661 -0.088960773 0.027210374 -10.251588 0 1285900 -10.251588 -10.251588 -0.09116627 -0.060236551 -0.17465878 -0.038603474 -10.251588 0 1286000 -10.251588 -10.251588 0.034262477 -0.013899695 0.030337135 0.086349991 -10.251588 0 1286100 -10.251588 -10.251588 -0.0043804589 -0.015150068 -0.021621941 0.023630632 -10.251588 0 1286200 -10.251588 -10.251588 0.0029433429 0.03970193 -0.034628111 0.0037562098 -10.251588 0 1286300 -10.251588 -10.251588 -0.0016301464 -0.018552893 0.00025372868 0.013408725 -10.251588 0 1286400 -10.251588 -10.251588 -0.0040502129 -0.006264239 -0.0063991301 0.00051273045 -10.251588 0 1286500 -10.251588 -10.251588 -3.8627064e-05 -0.00018524065 -0.00021732933 0.00028668879 -10.251588 0 1286600 -10.251588 -10.251588 5.245366e-06 -5.2533659e-05 -6.5257219e-05 0.00013352698 -10.251588 0 1286601 -10.251588 -10.251588 6.4306748e-05 6.7853185e-05 6.9518613e-05 5.5548445e-05 -10.251588 0 Loop time of 15.1555 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 = -10.25108053 -10.251588208 -10.251588208 Force two-norm initial, final = 0.0810279 3.00463e-07 Force max component initial, final = 0.0791228 1.81788e-07 Final line search alpha, max atom move = 1 1.81788e-07 Iterations, force evaluations = 1005 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.79 | 14.79 | 14.79 | 0.0 | 97.59 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 0.29 Comm | 0.085462 | 0.085462 | 0.085462 | 0.0 | 0.56 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.01 Other | | 0.2342 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139323 ave 139323 max 139323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139323 Ave neighs/atom = 1201.06 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 : 1286601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286601 -10.25571 -10.25571 -7.8715556 -1.2609384 0.38913605 -22.742864 -10.25571 0 1286700 -10.255997 -10.255997 0.31723094 0.46984327 -0.54762308 1.0294726 -10.255997 0 1286800 -10.255998 -10.255998 -0.0051250524 3.7660318e-05 -0.00393754 -0.011475278 -10.255998 0 1286900 -10.255998 -10.255998 -0.0032924078 -0.002430686 -0.0059188163 -0.001527721 -10.255998 0 1287000 -10.255998 -10.255998 -0.00023952805 -0.0010797307 0.0004472942 -8.6147681e-05 -10.255998 0 1287100 -10.255998 -10.255998 -4.0832299e-06 -1.4802742e-05 5.694916e-06 -3.1418633e-06 -10.255998 0 1287200 -10.255998 -10.255998 -6.6587322e-07 -1.7004362e-06 -2.1006662e-07 -8.7116845e-08 -10.255998 0 1287300 -10.255998 -10.255998 -1.0099005e-08 -1.5045762e-08 -8.7905205e-09 -6.4607329e-09 -10.255998 0 1287400 -10.255998 -10.255998 1.1079067e-09 8.5569204e-10 1.9667926e-09 5.0123528e-10 -10.255998 0 1287421 -10.255998 -10.255998 5.3654812e-09 6.4003238e-09 9.1675487e-09 5.2857101e-10 -10.255998 0 Loop time of 12.3785 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2557099376 -10.2559980804 -10.2559980804 Force two-norm initial, final = 0.0610397 2.92809e-11 Force max component initial, final = 0.0594691 2.39647e-11 Final line search alpha, max atom move = 1 2.39647e-11 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 97.59 Neigh | 0.034919 | 0.034919 | 0.034919 | 0.0 | 0.28 Comm | 0.069725 | 0.069725 | 0.069725 | 0.0 | 0.56 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.1921 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139308 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 1200.93 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287421 -10.258058 -10.258058 -3.9516099 -2.4483134 1.707612 -11.114128 -10.258058 0 1287500 -10.258129 -10.258129 -0.45388224 -1.1203027 -0.15988469 -0.081459307 -10.258129 0 1287600 -10.258131 -10.258131 0.1373362 0.36146773 0.23672831 -0.18618745 -10.258131 0 1287700 -10.258132 -10.258132 -0.10232516 -0.14501155 -0.06405702 -0.097906923 -10.258132 0 1287800 -10.258132 -10.258132 -0.0069518318 -0.0097517177 -0.0062132859 -0.0048904918 -10.258132 0 1287900 -10.258132 -10.258132 -0.029939565 -0.019938513 -0.041889277 -0.027990905 -10.258132 0 1288000 -10.258132 -10.258132 0.0013014429 -0.0062297979 0.0012796433 0.0088544834 -10.258132 0 1288100 -10.258132 -10.258132 0.00076885064 6.2055984e-06 0.0028194314 -0.00051908509 -10.258132 0 1288122 -10.258132 -10.258132 0.00081159973 0.0019763319 -0.00081095215 0.0012694194 -10.258132 0 Loop time of 10.6043 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.258058409 -10.2581323199 -10.2581323199 Force two-norm initial, final = 0.0308594 7.68864e-06 Force max component initial, final = 0.029053 5.16554e-06 Final line search alpha, max atom move = 1 5.16554e-06 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 97.75 Neigh | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.14 Comm | 0.058757 | 0.058757 | 0.058757 | 0.0 | 0.55 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1636 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139404 ave 139404 max 139404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139404 Ave neighs/atom = 1201.76 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 : 1288122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288122 -10.257624 -10.257624 0.84999727 -3.5036314 3.1534426 2.9001807 -10.257624 0 1288200 -10.257637 -10.257637 -0.0085569131 0.28010071 -0.14578608 -0.15998537 -10.257637 0 1288300 -10.257637 -10.257637 0.0096859279 -0.0017852801 -0.0066373959 0.03748046 -10.257637 0 1288400 -10.257637 -10.257637 -0.022467185 -0.022470282 -0.022528351 -0.022402921 -10.257637 0 1288500 -10.257637 -10.257637 0.0063167172 0.024500059 -0.017916511 0.012366604 -10.257637 0 1288600 -10.257637 -10.257637 0.00077428623 0.009869204 -0.0085485286 0.0010021833 -10.257637 0 1288700 -10.257637 -10.257637 -0.00044499119 -0.00035515643 -0.00039577117 -0.00058404595 -10.257637 0 1288800 -10.257637 -10.257637 1.3137421e-05 -3.312038e-05 2.5261182e-05 4.7271462e-05 -10.257637 0 1288828 -10.257637 -10.257637 -2.9415661e-09 8.4032142e-08 -1.1533249e-07 2.2475655e-08 -10.257637 0 Loop time of 10.6378 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576237769 -10.2576370961 -10.2576370961 Force two-norm initial, final = 0.0147619 1.21789e-08 Force max component initial, final = 0.00915739 3.3571e-09 Final line search alpha, max atom move = 0.5 1.67855e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 97.86 Neigh | 0.003731 | 0.003731 | 0.003731 | 0.0 | 0.04 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 0.55 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139417 ave 139417 max 139417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139417 Ave neighs/atom = 1201.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288828 -10.25471 -10.25471 5.4030054 -4.2195765 4.3495011 16.079092 -10.25471 0 1288900 -10.25484 -10.25484 0.051584875 -0.0081406407 0.032026693 0.13086857 -10.25484 0 1289000 -10.254841 -10.254841 -0.0096390365 -0.0332137 -0.028862384 0.033158974 -10.254841 0 1289100 -10.254841 -10.254841 0.0097382054 -0.004906921 0.001377695 0.032743842 -10.254841 0 1289200 -10.254841 -10.254841 -0.0036049212 -0.0060908046 -0.0015363446 -0.0031876144 -10.254841 0 1289300 -10.254841 -10.254841 -0.00050787923 -0.00062282669 -0.00013466909 -0.0007661419 -10.254841 0 1289400 -10.254841 -10.254841 -5.5034238e-06 -1.9586762e-05 1.5821576e-05 -1.2745085e-05 -10.254841 0 1289500 -10.254841 -10.254841 1.9881419e-08 -2.7937227e-07 4.084105e-07 -6.9393972e-08 -10.254841 0 1289534 -10.254841 -10.254841 6.6929699e-10 7.0575747e-10 1.1587403e-09 1.4339317e-10 -10.254841 0 Loop time of 10.64 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2547095006 -10.2548413347 -10.2548413347 Force two-norm initial, final = 0.0459412 5.49016e-11 Force max component initial, final = 0.0420269 1.45044e-11 Final line search alpha, max atom move = 0.5 7.25219e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.75 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.14 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 0.55 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.01 Other | | 0.1643 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139325 ave 139325 max 139325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139325 Ave neighs/atom = 1201.08 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 : 1289534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289534 -10.250233 -10.250233 8.6270998 -4.5535469 4.9788891 25.455957 -10.250233 0 1289600 -10.250532 -10.250532 -0.2467404 -0.48106556 0.2278884 -0.48704404 -10.250532 0 1289700 -10.250536 -10.250536 -0.01566594 -0.042554338 -0.020068998 0.015625514 -10.250536 0 1289800 -10.250537 -10.250537 0.012835423 0.0028424622 0.01063154 0.025032268 -10.250537 0 1289900 -10.250537 -10.250537 -0.0025764159 -0.012528128 0.044929947 -0.040131066 -10.250537 0 1290000 -10.250537 -10.250537 0.002197355 -0.00034446705 0.0047983888 0.0021381433 -10.250537 0 1290100 -10.250537 -10.250537 -0.0037031363 -0.004130424 -0.0050872397 -0.0018917452 -10.250537 0 1290200 -10.250537 -10.250537 0.00039498006 0.00015438692 0.00072873272 0.00030182053 -10.250537 0 1290240 -10.250537 -10.250537 -1.5264684e-06 -3.1889825e-06 4.4886607e-06 -5.8790835e-06 -10.250537 0 Loop time of 10.6757 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2502328717 -10.2505365897 -10.2505365897 Force two-norm initial, final = 0.0704471 4.47218e-07 Force max component initial, final = 0.0665481 8.74789e-08 Final line search alpha, max atom move = 0.5 4.37395e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.56 Neigh | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.32 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 0.56 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139165 ave 139165 max 139165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139165 Ave neighs/atom = 1199.7 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 : 1290240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290240 -10.245164 -10.245164 10.153317 -4.5996524 5.0399002 30.019702 -10.245164 0 1290300 -10.245563 -10.245563 -0.92273648 -1.1583926 -0.034963949 -1.5748529 -10.245563 0 1290400 -10.245571 -10.245571 0.020043151 0.079876583 -0.05440318 0.034656048 -10.245571 0 1290500 -10.245571 -10.245571 0.022339451 -0.027987433 0.055024247 0.03998154 -10.245571 0 1290600 -10.245571 -10.245571 1.8626982e-05 -0.0054903156 -0.010215451 0.015761648 -10.245571 0 1290700 -10.245571 -10.245571 -0.00088730834 -0.00041968251 0.00075321009 -0.0029954526 -10.245571 0 1290800 -10.245571 -10.245571 7.3729583e-06 -3.4871877e-05 0.00013394879 -7.695804e-05 -10.245571 0 1290900 -10.245571 -10.245571 8.3652867e-06 5.1880477e-06 1.0618965e-05 9.2888468e-06 -10.245571 0 1290946 -10.245571 -10.245571 2.3566037e-09 1.8059014e-07 -1.5105728e-07 -2.2463043e-08 -10.245571 0 Loop time of 10.6507 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2451641519 -10.2455712496 -10.2455712496 Force two-norm initial, final = 0.0823684 5.11155e-09 Force max component initial, final = 0.0785018 1.09171e-09 Final line search alpha, max atom move = 0.5 5.45854e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 97.71 Neigh | 0.018608 | 0.018608 | 0.018608 | 0.0 | 0.17 Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 0.56 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1646 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139293 ave 139293 max 139293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139293 Ave neighs/atom = 1200.8 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 : 1290946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290946 -10.240187 -10.240187 10.296397 -4.3551704 4.6774411 30.56692 -10.240187 0 1291000 -10.240591 -10.240591 0.41117689 0.5513903 0.11931187 0.56282851 -10.240591 0 1291100 -10.240601 -10.240601 -0.018869948 -0.014575005 -0.017822085 -0.024212754 -10.240601 0 1291200 -10.240601 -10.240601 -0.029262933 -0.052277409 0.010016834 -0.045528225 -10.240601 0 1291300 -10.240601 -10.240601 -0.0039374639 -0.0037928464 -0.004138031 -0.0038815143 -10.240601 0 1291400 -10.240601 -10.240601 0.001949793 0.0025057628 0.010457689 -0.0071140724 -10.240601 0 1291500 -10.240601 -10.240601 0.0025516049 -0.002890547 -0.0080169461 0.018562308 -10.240601 0 1291600 -10.240601 -10.240601 0.0017119918 0.008404126 -0.00020163884 -0.0030665116 -10.240601 0 1291700 -10.240601 -10.240601 -0.0024082096 -0.001393155 -0.0015071238 -0.0043243498 -10.240601 0 1291745 -10.240601 -10.240601 -0.00041823116 -0.00054655467 -0.00047837412 -0.0002297647 -10.240601 0 Loop time of 12.0738 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2401871699 -10.2406009115 -10.2406009115 Force two-norm initial, final = 0.0835566 2.44795e-06 Force max component initial, final = 0.079961 1.43044e-06 Final line search alpha, max atom move = 1 1.43044e-06 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 97.64 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 0.24 Comm | 0.067582 | 0.067582 | 0.067582 | 0.0 | 0.56 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.01 Other | | 0.1866 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139221 ave 139221 max 139221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139221 Ave neighs/atom = 1200.18 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 : 1291745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291745 -10.235689 -10.235689 9.5097832 -3.9303862 4.0777841 28.381952 -10.235689 0 1291800 -10.236031 -10.236031 2.7297571 1.9620951 3.477121 2.7500551 -10.236031 0 1291900 -10.236042 -10.236042 -0.0059225972 0.030229904 -0.13096707 0.082969374 -10.236042 0 1292000 -10.236043 -10.236043 -0.11655753 -0.32736133 -0.039141207 0.016829955 -10.236043 0 1292100 -10.236043 -10.236043 0.037333933 -0.063635446 0.035947961 0.13968928 -10.236043 0 1292200 -10.236043 -10.236043 -0.00066333847 -0.0018262159 -0.0018332851 0.0016694856 -10.236043 0 1292300 -10.236043 -10.236043 -1.6576027e-05 -0.0001043913 1.0078077e-05 4.4585144e-05 -10.236043 0 1292360 -10.236043 -10.236043 -1.246081e-05 -1.084751e-05 -2.2473224e-05 -4.0616967e-06 -10.236043 0 Loop time of 9.27971 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.235689219 -10.2360427107 -10.2360427107 Force two-norm initial, final = 0.0774368 6.88397e-08 Force max component initial, final = 0.0742725 5.88274e-08 Final line search alpha, max atom move = 1 5.88274e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0562 | 9.0562 | 9.0562 | 0.0 | 97.59 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 0.29 Comm | 0.052214 | 0.052214 | 0.052214 | 0.0 | 0.56 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Other | | 0.1438 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 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 : 1292360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292360 -10.231865 -10.231865 8.1785667 -3.3361451 3.3489891 24.522856 -10.231865 0 1292400 -10.232116 -10.232116 -2.2489954 -0.6251947 -0.80883241 -5.3129591 -10.232116 0 1292500 -10.232129 -10.232129 -0.051594974 -0.021242744 -0.059591681 -0.073950498 -10.232129 0 1292600 -10.232129 -10.232129 -0.049467834 -0.044955106 -0.12875118 0.025302789 -10.232129 0 1292700 -10.232129 -10.232129 -0.06670574 -0.0033767647 -0.040164902 -0.15657555 -10.232129 0 1292800 -10.232129 -10.232129 0.034241899 0.032770074 0.04791893 0.022036694 -10.232129 0 1292900 -10.232129 -10.232129 -0.0016132214 -0.0034013811 -0.0019551312 0.00051684799 -10.232129 0 1293000 -10.232129 -10.232129 1.4307757e-05 0.00060450776 0.00012147179 -0.00068305629 -10.232129 0 1293066 -10.232129 -10.232129 2.1233012e-08 -4.9344231e-08 2.1455828e-07 -1.0151502e-07 -10.232129 0 Loop time of 10.674 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2318648177 -10.232129196 -10.232129196 Force two-norm initial, final = 0.0668248 6.42631e-08 Force max component initial, final = 0.064196 1.47657e-08 Final line search alpha, max atom move = 0.5 7.38285e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 97.57 Neigh | 0.033 | 0.033 | 0.033 | 0.0 | 0.31 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.56 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.1657 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139147 ave 139147 max 139147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139147 Ave neighs/atom = 1199.54 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 : 1293066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293066 -10.228801 -10.228801 6.5789937 -2.7076114 2.6195498 19.825043 -10.228801 0 1293100 -10.228965 -10.228965 0.16562098 0.47092572 -0.096121425 0.12205865 -10.228965 0 1293200 -10.228975 -10.228975 -0.086955422 -0.099539625 -0.13376856 -0.02755808 -10.228975 0 1293300 -10.228975 -10.228975 -0.061791306 -0.075446059 -0.070802209 -0.039125649 -10.228975 0 1293400 -10.228975 -10.228975 -0.034886336 -0.039379174 -0.030830988 -0.034448847 -10.228975 0 1293500 -10.228975 -10.228975 -0.0053528462 -0.0012528707 -0.0073740729 -0.0074315949 -10.228975 0 1293596 -10.228975 -10.228975 0.0010184482 0.002052339 0.00089592923 0.0001070763 -10.228975 0 Loop time of 7.98676 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2288010682 -10.2289750737 -10.2289750737 Force two-norm initial, final = 0.0539966 5.89432e-06 Force max component initial, final = 0.0519141 5.37588e-06 Final line search alpha, max atom move = 1 5.37588e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7985 | 7.7985 | 7.7985 | 0.0 | 97.64 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 0.23 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 0.56 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.01 Other | | 0.1243 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139108 ave 139108 max 139108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139108 Ave neighs/atom = 1199.21 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 : 1293596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293596 -10.226532 -10.226532 4.8677776 -2.0004729 1.8989628 14.704843 -10.226532 0 1293600 -10.226546 -10.226546 -6.8318577 -11.99906 -12.801833 4.3053192 -10.226546 0 1293700 -10.226629 -10.226629 0.014346707 -0.15135064 0.29877835 -0.10438759 -10.226629 0 1293800 -10.226629 -10.226629 0.023398739 0.006035915 -0.00076861346 0.064928915 -10.226629 0 1293900 -10.226629 -10.226629 0.0044309376 0.0087900992 -0.00012559238 0.004628306 -10.226629 0 1294000 -10.226629 -10.226629 0.0053953697 0.0021627411 0.0027435896 0.011279778 -10.226629 0 1294100 -10.226629 -10.226629 -0.00063221926 -0.0019288311 -0.002422313 0.0024544863 -10.226629 0 1294200 -10.226629 -10.226629 -7.9495365e-05 -7.382528e-05 -8.8416917e-05 -7.6243898e-05 -10.226629 0 1294300 -10.226629 -10.226629 4.9631439e-07 -3.7709152e-05 4.9278102e-05 -1.0080007e-05 -10.226629 0 1294400 -10.226629 -10.226629 6.6182958e-07 8.6527356e-07 8.9276027e-07 2.2745492e-07 -10.226629 0 1294500 -10.226629 -10.226629 2.8473117e-08 -5.9114573e-08 3.5763073e-08 1.0877085e-07 -10.226629 0 1294600 -10.226629 -10.226629 -1.052324e-08 -1.8127589e-08 -8.9986431e-09 -4.4434882e-09 -10.226629 0 1294601 -10.226629 -10.226629 -8.2651297e-10 7.591201e-09 -5.6537622e-10 -9.5053637e-09 -10.226629 0 Loop time of 15.1662 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 = -10.2265317788 -10.2266292178 -10.2266292178 Force two-norm initial, final = 0.0400394 4.05107e-11 Force max component initial, final = 0.0385161 2.4897e-11 Final line search alpha, max atom move = 1 2.4897e-11 Iterations, force evaluations = 1005 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.826 | 14.826 | 14.826 | 0.0 | 97.76 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.12 Comm | 0.084208 | 0.084208 | 0.084208 | 0.0 | 0.56 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.2358 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 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 : 1294601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294601 -10.225067 -10.225067 3.1079918 -1.32355 1.1913565 9.456169 -10.225067 0 1294700 -10.225108 -10.225108 0.034027372 0.11400142 -0.10851866 0.09659936 -10.225108 0 1294800 -10.225108 -10.225108 0.010031573 0.071150772 0.022106981 -0.063163035 -10.225108 0 1294900 -10.225108 -10.225108 0.01437055 -0.025129501 0.078601838 -0.010360686 -10.225108 0 1295000 -10.225108 -10.225108 0.054503492 -0.010596474 -0.029126086 0.20323304 -10.225108 0 1295100 -10.225108 -10.225108 0.001125527 0.0059134308 -0.0038458126 0.0013089628 -10.225108 0 1295200 -10.225108 -10.225108 0.00033883103 0.0016923179 -0.0001018053 -0.00057401949 -10.225108 0 1295300 -10.225108 -10.225108 0.0008631237 0.00065925449 0.0028446834 -0.00091456679 -10.225108 0 1295317 -10.225108 -10.225108 1.3342164e-06 -1.7397165e-05 3.367478e-05 -1.2274966e-05 -10.225108 0 Loop time of 10.7719 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2250667787 -10.2251083379 -10.2251083379 Force two-norm initial, final = 0.0257623 5.37183e-07 Force max component initial, final = 0.0247731 1.34605e-07 Final line search alpha, max atom move = 0.5 6.73024e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 97.71 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.17 Comm | 0.060047 | 0.060047 | 0.060047 | 0.0 | 0.56 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.01 Other | | 0.1669 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139103 ave 139103 max 139103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139103 Ave neighs/atom = 1199.16 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 : 1295317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295317 -10.224405 -10.224405 1.4228565 -0.57551838 0.54386497 4.300223 -10.224405 0 1295400 -10.224415 -10.224415 0.00442115 0.038088477 -0.058531753 0.033706727 -10.224415 0 1295500 -10.224415 -10.224415 -0.013222381 -0.016804413 0.018992815 -0.041855545 -10.224415 0 1295600 -10.224415 -10.224415 -0.001028568 -0.0013648384 -0.0023690806 0.00064821506 -10.224415 0 1295688 -10.224415 -10.224415 1.015023e-06 -3.6721511e-06 6.9257573e-06 -2.0853732e-07 -10.224415 0 Loop time of 5.57409 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2244053663 -10.2244147927 -10.2244147927 Force two-norm initial, final = 0.0117267 5.86709e-08 Force max component initial, final = 0.0112671 1.81473e-08 Final line search alpha, max atom move = 0.5 9.07363e-09 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4488 | 5.4488 | 5.4488 | 0.0 | 97.75 Neigh | 0.0075784 | 0.0075784 | 0.0075784 | 0.0 | 0.14 Comm | 0.030702 | 0.030702 | 0.030702 | 0.0 | 0.55 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Other | | 0.08657 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295688 -10.224547 -10.224547 -0.25425871 0.12825338 -0.099164552 -0.79186496 -10.224547 0 1295700 -10.224548 -10.224548 -0.25287386 -0.63297967 -0.47055691 0.34491501 -10.224548 0 1295800 -10.224548 -10.224548 -0.024811795 -0.0066182722 -0.014606445 -0.053210668 -10.224548 0 1295900 -10.224548 -10.224548 -0.00023673147 -0.0003828766 -0.0004505817 0.00012326388 -10.224548 0 1296000 -10.224548 -10.224548 -1.3010205e-05 -1.2735118e-05 -1.4399905e-05 -1.1895593e-05 -10.224548 0 1296043 -10.224548 -10.224548 -1.0707069e-08 -1.6548943e-08 3.9955861e-08 -5.5528126e-08 -10.224548 0 Loop time of 5.34721 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2245466207 -10.2245478634 -10.2245478634 Force two-norm initial, final = 0.00230023 1.51968e-08 Force max component initial, final = 0.0020749 3.16661e-09 Final line search alpha, max atom move = 0.5 1.58331e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2347 | 5.2347 | 5.2347 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02934 | 0.02934 | 0.02934 | 0.0 | 0.55 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Other | | 0.08274 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139085 ave 139085 max 139085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139085 Ave neighs/atom = 1199.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296043 -10.225492 -10.225492 -1.8812819 0.82669741 -0.71257212 -5.7579711 -10.225492 0 1296100 -10.225508 -10.225508 -0.32243328 -0.22572914 -0.38355532 -0.35801538 -10.225508 0 1296200 -10.225508 -10.225508 -0.085287115 -0.076336151 -0.15011376 -0.029411434 -10.225508 0 1296300 -10.225508 -10.225508 -0.010236047 -0.020354188 -0.017182572 0.0068286174 -10.225508 0 1296400 -10.225508 -10.225508 0.0039201881 0.012314701 -0.0060162813 0.005462145 -10.225508 0 1296500 -10.225508 -10.225508 -0.00084686502 -0.0011543494 -0.0002673383 -0.0011189073 -10.225508 0 1296600 -10.225508 -10.225508 -1.742994e-05 2.5110377e-05 -0.00010263524 2.5235043e-05 -10.225508 0 1296700 -10.225508 -10.225508 -1.567998e-05 -7.0999529e-05 -2.2622406e-05 4.6581995e-05 -10.225508 0 1296800 -10.225508 -10.225508 -3.3077984e-07 6.7165134e-07 7.0598985e-07 -2.3699807e-06 -10.225508 0 1296900 -10.225508 -10.225508 -1.8806035e-07 -3.5588093e-08 -4.8547009e-08 -4.8004595e-07 -10.225508 0 1297000 -10.225508 -10.225508 -2.1702494e-07 -1.605398e-07 -1.7461725e-07 -3.1591777e-07 -10.225508 0 1297100 -10.225508 -10.225508 3.5968145e-08 1.7239861e-08 8.8570584e-08 2.0939884e-09 -10.225508 0 1297189 -10.225508 -10.225508 -5.1284759e-09 -9.7093794e-09 -3.6524214e-09 -2.023627e-09 -10.225508 0 Loop time of 17.209 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2254917053 -10.2255084116 -10.2255084116 Force two-norm initial, final = 0.0156985 3.8385e-11 Force max component initial, final = 0.0150873 2.54386e-11 Final line search alpha, max atom move = 1 2.54386e-11 Iterations, force evaluations = 1146 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 97.84 Neigh | 0.0073609 | 0.0073609 | 0.0073609 | 0.0 | 0.04 Comm | 0.094615 | 0.094615 | 0.094615 | 0.0 | 0.55 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.01 Other | | 0.2688 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139064 ave 139064 max 139064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139064 Ave neighs/atom = 1198.83 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297189 -10.227242 -10.227242 -3.4514768 1.4924548 -1.3136978 -10.533188 -10.227242 0 1297200 -10.227286 -10.227286 0.058316574 -1.0638936 0.183736 1.0551074 -10.227286 0 1297300 -10.227294 -10.227294 -0.24607113 -0.025370431 -0.5456153 -0.16722765 -10.227294 0 1297400 -10.227296 -10.227296 -0.19676921 -0.039982835 -0.20044385 -0.34988093 -10.227296 0 1297500 -10.227296 -10.227296 -0.074754012 -0.065382915 -0.035573148 -0.12330597 -10.227296 0 1297600 -10.227296 -10.227296 -0.0012345106 -0.009781968 0.00077467054 0.0053037656 -10.227296 0 1297700 -10.227296 -10.227296 -0.00096818559 -0.00011684776 -0.000196738 -0.002590971 -10.227296 0 1297800 -10.227296 -10.227296 -0.00021733571 -0.00029341284 6.7726539e-05 -0.00042632084 -10.227296 0 1297900 -10.227296 -10.227296 -1.1703195e-05 -2.3087932e-06 9.9791981e-06 -4.277999e-05 -10.227296 0 1297904 -10.227296 -10.227296 0.00011740345 0.00012081431 0.0001257974 0.00010559865 -10.227296 0 Loop time of 10.773 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2272416176 -10.227296353 -10.227296353 Force two-norm initial, final = 0.0286898 1.10126e-06 Force max component initial, final = 0.0275973 3.29549e-07 Final line search alpha, max atom move = 0.5 1.64775e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 97.74 Neigh | 0.014719 | 0.014719 | 0.014719 | 0.0 | 0.14 Comm | 0.059949 | 0.059949 | 0.059949 | 0.0 | 0.56 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1682 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 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 : 1297904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297904 -10.229793 -10.229793 -4.9994241 2.0242977 -1.9326014 -15.089969 -10.229793 0 1298000 -10.229904 -10.229904 0.10158236 0.02871333 0.0056186378 0.2704151 -10.229904 0 1298100 -10.229905 -10.229905 0.12676128 0.23291163 0.071615844 0.075756376 -10.229905 0 1298200 -10.229906 -10.229906 0.01718533 -0.044687175 0.0057778013 0.090465363 -10.229906 0 1298300 -10.229906 -10.229906 -0.073476444 -0.088913461 -0.16361402 0.032098145 -10.229906 0 1298400 -10.229906 -10.229906 -0.00046001725 -0.0011096389 -0.0013784168 0.0011080039 -10.229906 0 1298500 -10.229906 -10.229906 -6.7752625e-05 -0.00014717677 -6.5663549e-05 9.5824446e-06 -10.229906 0 1298600 -10.229906 -10.229906 -5.420275e-08 -2.3151789e-07 3.8288222e-08 3.0621422e-08 -10.229906 0 1298700 -10.229906 -10.229906 3.106138e-07 8.0244837e-07 8.2741126e-07 -6.9801825e-07 -10.229906 0 1298800 -10.229906 -10.229906 -1.0768204e-08 -1.2352182e-08 -2.3216581e-08 3.26415e-09 -10.229906 0 1298807 -10.229906 -10.229906 -6.6142969e-09 -2.8711854e-08 -1.5410124e-08 2.4279087e-08 -10.229906 0 Loop time of 13.6123 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2297929364 -10.2299062274 -10.2299062274 Force two-norm initial, final = 0.0410682 1.06548e-10 Force max component initial, final = 0.0395304 7.51964e-11 Final line search alpha, max atom move = 1 7.51964e-11 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 97.72 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.16 Comm | 0.075913 | 0.075913 | 0.075913 | 0.0 | 0.56 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.01 Other | | 0.211 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139220 ave 139220 max 139220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139220 Ave neighs/atom = 1200.17 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 : 1298807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298807 -10.233126 -10.233126 -6.363649 2.6391995 -2.5085525 -19.221594 -10.233126 0 1298900 -10.233311 -10.233311 -0.30058944 -0.39260798 -0.29357721 -0.21558313 -10.233311 0 1299000 -10.233312 -10.233312 -0.036638561 -0.24989077 0.076279406 0.063695683 -10.233312 0 1299100 -10.233313 -10.233313 0.025884728 -0.057833799 0.088202072 0.047285911 -10.233313 0 1299200 -10.233313 -10.233313 -0.023325123 0.011990373 -0.089157926 0.0071921828 -10.233313 0 1299300 -10.233313 -10.233313 0.0050465422 0.00641853 -0.00051143588 0.0092325323 -10.233313 0 1299400 -10.233313 -10.233313 0.003877684 0.0076883708 0.0013894506 0.0025552307 -10.233313 0 1299500 -10.233313 -10.233313 -0.0005367296 0.00033758674 -0.00089471994 -0.0010530556 -10.233313 0 1299600 -10.233313 -10.233313 4.667233e-05 0.00023786988 -1.1962746e-05 -8.5890142e-05 -10.233313 0 1299700 -10.233313 -10.233313 -3.1393324e-05 5.1258485e-06 8.1196251e-05 -0.00018050207 -10.233313 0 1299800 -10.233313 -10.233313 -2.4267144e-05 7.3386769e-05 -0.00012652619 -1.9662015e-05 -10.233313 0 1299831 -10.233313 -10.233313 5.8973866e-07 2.3429179e-07 7.117822e-07 8.2314201e-07 -10.233313 0 Loop time of 15.3952 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.233125514 -10.2333131579 -10.2333131579 Force two-norm initial, final = 0.0523499 2.0612e-08 Force max component initial, final = 0.050343 4.40464e-09 Final line search alpha, max atom move = 0.5 2.20232e-09 Iterations, force evaluations = 1024 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.038 | 15.038 | 15.038 | 0.0 | 97.68 Neigh | 0.029599 | 0.029599 | 0.029599 | 0.0 | 0.19 Comm | 0.086012 | 0.086012 | 0.086012 | 0.0 | 0.56 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.2402 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139214 ave 139214 max 139214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139214 Ave neighs/atom = 1200.12 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 : 1299831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299831 -10.237182 -10.237182 -7.6492734 3.0544709 -3.1216705 -22.880621 -10.237182 0 1299900 -10.237446 -10.237446 -0.35214586 -0.26246493 -0.0091310767 -0.78484158 -10.237446 0 1300000 -10.23745 -10.23745 -0.10468312 0.022256957 -0.20208112 -0.1342252 -10.23745 0 1300100 -10.237452 -10.237452 -0.01002077 0.078496654 -0.034379399 -0.074179564 -10.237452 0 1300200 -10.237452 -10.237452 0.091471681 0.052347888 0.11642573 0.10564142 -10.237452 0 1300300 -10.237452 -10.237452 -0.00020903914 -0.0022621882 0.00062724784 0.001007823 -10.237452 0 1300400 -10.237452 -10.237452 -0.0007855095 -0.00095286273 -0.0023527848 0.00094911904 -10.237452 0 1300500 -10.237452 -10.237452 -3.0164182e-05 -3.8934051e-05 -4.0610167e-05 -1.0948327e-05 -10.237452 0 1300600 -10.237452 -10.237452 1.1985288e-07 9.6877655e-08 1.9689162e-08 2.4299182e-07 -10.237452 0 1300648 -10.237452 -10.237452 -1.5015655e-07 -3.3649089e-07 4.1211866e-07 -5.2609742e-07 -10.237452 0 Loop time of 12.3432 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 = -10.2371823277 -10.2374521777 -10.2374521777 Force two-norm initial, final = 0.0623226 2.01446e-09 Force max component initial, final = 0.0599101 1.37756e-09 Final line search alpha, max atom move = 1 1.37756e-09 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 97.48 Neigh | 0.048628 | 0.048628 | 0.048628 | 0.0 | 0.39 Comm | 0.070516 | 0.070516 | 0.070516 | 0.0 | 0.57 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.01 Other | | 0.1913 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139329 ave 139329 max 139329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139329 Ave neighs/atom = 1201.11 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 : 1300648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300648 -10.241834 -10.241834 -8.5373278 3.484439 -3.6192986 -25.477124 -10.241834 0 1300700 -10.242163 -10.242163 0.37248317 -0.42470751 0.41952727 1.1226297 -10.242163 0 1300800 -10.242175 -10.242175 -0.37240877 -0.23804704 -0.55062665 -0.32855263 -10.242175 0 1300900 -10.242176 -10.242176 0.070764895 0.01776154 -0.013953708 0.20848685 -10.242176 0 1301000 -10.242176 -10.242176 0.03400041 -0.16194804 0.066495937 0.19745333 -10.242176 0 1301100 -10.242177 -10.242177 0.015205132 0.029834126 0.021386893 -0.0056056241 -10.242177 0 1301200 -10.242177 -10.242177 0.0018092427 0.0003493949 0.00094749397 0.0041308391 -10.242177 0 1301300 -10.242177 -10.242177 0.00026919829 0.00030584807 0.00064761146 -0.00014586465 -10.242177 0 1301354 -10.242177 -10.242177 -5.3022861e-06 -6.5795161e-06 -3.1671034e-06 -6.1602388e-06 -10.242177 0 Loop time of 10.6593 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2418341054 -10.2421766527 -10.2421766527 Force two-norm initial, final = 0.0694811 7.89398e-07 Force max component initial, final = 0.0666871 1.68011e-07 Final line search alpha, max atom move = 0.5 8.40056e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.46 Neigh | 0.042707 | 0.042707 | 0.042707 | 0.0 | 0.40 Comm | 0.061342 | 0.061342 | 0.061342 | 0.0 | 0.58 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.01 Other | | 0.1654 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139426 ave 139426 max 139426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139426 Ave neighs/atom = 1201.95 Neighbor list builds = 23 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 : 1301354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301354 -10.246823 -10.246823 -8.9702205 3.7775957 -4.0772233 -26.611034 -10.246823 0 1301400 -10.247188 -10.247188 0.044989164 0.67142294 0.21891214 -0.75536759 -10.247188 0 1301500 -10.247202 -10.247202 -0.016739794 -0.025449534 0.051871555 -0.076641403 -10.247202 0 1301600 -10.247203 -10.247203 -0.084934023 -0.11705286 -0.052657502 -0.085091706 -10.247203 0 1301700 -10.247203 -10.247203 -0.0029127155 -0.00040528872 -0.0027082438 -0.0056246138 -10.247203 0 1301800 -10.247203 -10.247203 -0.00055208217 -9.0035809e-05 -0.0017584639 0.00019225319 -10.247203 0 1301900 -10.247203 -10.247203 -1.5992079e-06 9.9970355e-06 -2.7840965e-06 -1.2010563e-05 -10.247203 0 1302000 -10.247203 -10.247203 -7.0624276e-09 -2.228607e-08 1.5120348e-08 -1.4021561e-08 -10.247203 0 1302013 -10.247203 -10.247203 6.7635157e-08 4.3085936e-08 1.6025458e-07 -4.3504203e-10 -10.247203 0 Loop time of 9.93711 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2468226084 -10.2472025321 -10.2472025321 Force two-norm initial, final = 0.0727333 4.43789e-10 Force max component initial, final = 0.0696304 4.19199e-10 Final line search alpha, max atom move = 1 4.19199e-10 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.675 | 9.675 | 9.675 | 0.0 | 97.36 Neigh | 0.050543 | 0.050543 | 0.050543 | 0.0 | 0.51 Comm | 0.057047 | 0.057047 | 0.057047 | 0.0 | 0.57 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1536 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139327 ave 139327 max 139327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139327 Ave neighs/atom = 1201.09 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302013 -10.251691 -10.251691 -8.5715933 3.9574003 -4.3436452 -25.328535 -10.251691 0 1302100 -10.252033 -10.252033 -0.18517239 -0.98936438 0.16400108 0.26984611 -10.252033 0 1302200 -10.252039 -10.252039 0.26132275 0.47409615 0.031853511 0.27801859 -10.252039 0 1302300 -10.25204 -10.25204 0.16567294 0.022151978 0.30325804 0.17160882 -10.25204 0 1302400 -10.25204 -10.25204 0.063972261 -0.084470837 0.19083297 0.085554645 -10.25204 0 1302500 -10.25204 -10.25204 0.047253613 0.024028369 0.078122784 0.039609686 -10.25204 0 1302600 -10.25204 -10.25204 0.0040578684 0.03267651 -0.014445437 -0.0060574679 -10.25204 0 1302700 -10.25204 -10.25204 0.0018942551 -0.011684395 0.0073515664 0.010015594 -10.25204 0 1302800 -10.25204 -10.25204 -0.00014505736 -1.0306706e-05 -7.7153042e-05 -0.00034771233 -10.25204 0 1302815 -10.25204 -10.25204 -4.5704086e-05 -0.00012549629 -0.00023803616 0.00022642019 -10.25204 0 Loop time of 12.1148 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2516914903 -10.252040467 -10.252040467 Force two-norm initial, final = 0.0695562 1.35761e-06 Force max component initial, final = 0.0662503 6.22461e-07 Final line search alpha, max atom move = 1 6.22461e-07 Iterations, force evaluations = 802 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 97.56 Neigh | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.31 Comm | 0.068298 | 0.068298 | 0.068298 | 0.0 | 0.56 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.1888 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139257 ave 139257 max 139257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139257 Ave neighs/atom = 1200.49 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 : 1302815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302815 -10.255728 -10.255728 -6.9555628 3.9545736 -4.2879356 -20.533327 -10.255728 0 1302900 -10.255955 -10.255955 0.57127146 0.54469152 0.67616102 0.49296183 -10.255955 0 1303000 -10.255958 -10.255958 0.13288666 0.15163893 0.44867547 -0.20165441 -10.255958 0 1303100 -10.255959 -10.255959 -0.18168808 -0.036759883 -0.22618554 -0.28211881 -10.255959 0 1303200 -10.25596 -10.25596 0.034197559 0.13828632 -0.023830545 -0.011863099 -10.25596 0 1303300 -10.25596 -10.25596 -0.064105758 -0.089356947 -0.067763845 -0.035196482 -10.25596 0 1303400 -10.25596 -10.25596 0.021360113 0.010795962 0.035753114 0.017531263 -10.25596 0 1303500 -10.25596 -10.25596 0.012421483 -0.0082172338 0.016785859 0.028695825 -10.25596 0 1303600 -10.25596 -10.25596 -0.0039080604 -0.0047467053 -0.0020112056 -0.0049662703 -10.25596 0 1303700 -10.25596 -10.25596 0.0004001887 0.00028312981 0.00067850402 0.00023893226 -10.25596 0 1303800 -10.25596 -10.25596 -0.00018096784 -0.00049018337 -0.00017829799 0.00012557783 -10.25596 0 1303880 -10.25596 -10.25596 -2.2380399e-07 6.0368696e-08 1.3000933e-06 -2.031874e-06 -10.25596 0 Loop time of 16.0447 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2557276747 -10.2559600323 -10.2559600323 Force two-norm initial, final = 0.0570871 1.14511e-07 Force max component initial, final = 0.0536895 3.10053e-08 Final line search alpha, max atom move = 0.5 1.55027e-08 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 97.65 Neigh | 0.036633 | 0.036633 | 0.036633 | 0.0 | 0.23 Comm | 0.090208 | 0.090208 | 0.090208 | 0.0 | 0.56 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.2491 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139243 ave 139243 max 139243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139243 Ave neighs/atom = 1200.37 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 : 1303880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303880 -10.258015 -10.258015 -3.8110875 3.7179304 -3.75148 -11.399713 -10.258015 0 1303900 -10.258081 -10.258081 0.54006056 0.92445924 0.12181638 0.57390605 -10.258081 0 1304000 -10.258091 -10.258091 0.0036958119 -0.010026513 0.010861116 0.010252832 -10.258091 0 1304100 -10.258091 -10.258091 -0.029068138 0.078661897 0.006154682 -0.17202099 -10.258091 0 1304200 -10.258091 -10.258091 -0.0012275224 0.0040320179 -0.0046792055 -0.0030353795 -10.258091 0 1304300 -10.258091 -10.258091 0.0010447238 0.0015378065 0.0013558757 0.00024048938 -10.258091 0 1304400 -10.258091 -10.258091 0.00027205846 0.00061901898 0.00023188249 -3.4726096e-05 -10.258091 0 1304426 -10.258091 -10.258091 8.250256e-05 8.5493807e-05 0.00016194681 6.7068707e-08 -10.258091 0 Loop time of 8.22206 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2580145355 -10.2580910965 -10.2580910965 Force two-norm initial, final = 0.0335682 4.96683e-07 Force max component initial, final = 0.0297995 4.2332e-07 Final line search alpha, max atom move = 1 4.2332e-07 Iterations, force evaluations = 546 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.025 | 8.025 | 8.025 | 0.0 | 97.60 Neigh | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.27 Comm | 0.0463 | 0.0463 | 0.0463 | 0.0 | 0.56 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.01 Other | | 0.1279 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139417 ave 139417 max 139417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139417 Ave neighs/atom = 1201.87 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 : 1304426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304426 -10.257736 -10.257736 0.73179467 3.1717232 -2.7061114 1.7297722 -10.257736 0 1304500 -10.257746 -10.257746 -0.022919303 -0.0086122913 0.046163297 -0.10630891 -10.257746 0 1304600 -10.257746 -10.257746 -0.10212409 -0.037276258 -0.15491899 -0.11417702 -10.257746 0 1304700 -10.257747 -10.257747 -0.1129838 -0.17783169 -0.072415241 -0.088704472 -10.257747 0 1304800 -10.257747 -10.257747 0.030355852 0.057130386 0.063194034 -0.029256863 -10.257747 0 1304900 -10.257747 -10.257747 0.0012579243 -0.00091265116 0.00027081608 0.0044156081 -10.257747 0 1305000 -10.257747 -10.257747 -0.013906545 -0.012352727 -0.011640242 -0.017726666 -10.257747 0 1305100 -10.257747 -10.257747 7.5819352e-05 0.00021164581 0.00016757897 -0.00015176672 -10.257747 0 1305149 -10.257747 -10.257747 -6.4464387e-07 -1.1291975e-06 7.8455051e-07 -1.5892847e-06 -10.257747 0 Loop time of 10.8534 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2577358993 -10.2577466104 -10.2577466104 Force two-norm initial, final = 0.0120906 1.38336e-08 Force max component initial, final = 0.00828991 4.1539e-09 Final line search alpha, max atom move = 0.5 2.07695e-09 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 97.86 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.03 Comm | 0.059861 | 0.059861 | 0.059861 | 0.0 | 0.55 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1682 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139376 ave 139376 max 139376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139376 Ave neighs/atom = 1201.52 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 : 1305149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305149 -10.254672 -10.254672 5.8160531 2.2328315 -1.3596955 16.575023 -10.254672 0 1305200 -10.254807 -10.254807 0.48105194 -0.14969693 2.7835637 -1.1907109 -10.254807 0 1305300 -10.254812 -10.254812 -0.060400793 -0.10162674 -0.20249864 0.122923 -10.254812 0 1305400 -10.254812 -10.254812 0.054396814 0.13885627 0.15399648 -0.12966231 -10.254812 0 1305500 -10.254812 -10.254812 0.04156192 0.06710227 0.0046169119 0.052966579 -10.254812 0 1305600 -10.254812 -10.254812 0.033024403 0.00032048295 0.071949702 0.026803022 -10.254812 0 1305700 -10.254812 -10.254812 -0.0018608458 -0.0080312145 0.0042931788 -0.0018445017 -10.254812 0 1305800 -10.254812 -10.254812 -0.00087295654 -0.0036992261 0.001774826 -0.00069446953 -10.254812 0 1305827 -10.254812 -10.254812 4.1878367e-05 0.00071680005 -0.00087210954 0.00028094458 -10.254812 0 Loop time of 10.238 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2546716908 -10.2548124782 -10.2548124782 Force two-norm initial, final = 0.0449955 3.19876e-06 Force max component initial, final = 0.0433231 2.27999e-06 Final line search alpha, max atom move = 1 2.27999e-06 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9948 | 9.9948 | 9.9948 | 0.0 | 97.62 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.25 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.56 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.01 Other | | 0.1595 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 1305827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305827 -10.24943 -10.24943 10.139986 0.98246779 -0.037460898 29.47495 -10.24943 0 1305900 -10.249829 -10.249829 -0.91099587 -3.3957677 0.2232105 0.43956956 -10.249829 0 1306000 -10.249834 -10.249834 0.020016472 0.016406462 0.058108293 -0.01446534 -10.249834 0 1306100 -10.249834 -10.249834 -0.023488823 -0.03002524 -0.040381179 -6.0050972e-05 -10.249834 0 1306200 -10.249834 -10.249834 0.0021371715 0.010681597 -0.0034818184 -0.00078826416 -10.249834 0 1306300 -10.249834 -10.249834 -0.0096604848 -0.019078138 0.00050005553 -0.010403372 -10.249834 0 1306400 -10.249834 -10.249834 -0.0024494504 0.0022427797 -0.0085601553 -0.0010309755 -10.249834 0 1306500 -10.249834 -10.249834 0.004426507 0.0054952626 0.0031888461 0.0045954124 -10.249834 0 1306600 -10.249834 -10.249834 0.0030283052 0.0031420863 0.0070240906 -0.0010812614 -10.249834 0 1306700 -10.249834 -10.249834 3.954018e-05 -0.00028563851 0.00042592529 -2.1666237e-05 -10.249834 0 1306800 -10.249834 -10.249834 -2.7127681e-05 -5.1495563e-05 -3.4121627e-05 4.234147e-06 -10.249834 0 1306900 -10.249834 -10.249834 6.3673526e-05 7.2121444e-05 5.1876901e-05 6.7022232e-05 -10.249834 0 1307000 -10.249834 -10.249834 -1.6197622e-05 -8.0991729e-06 -1.0735376e-05 -2.9758316e-05 -10.249834 0 1307100 -10.249834 -10.249834 7.6721464e-07 -7.4083496e-08 -1.3445921e-07 2.5101866e-06 -10.249834 0 1307164 -10.249834 -10.249834 1.0940256e-07 3.3311098e-07 7.1255429e-07 -7.174576e-07 -10.249834 0 Loop time of 20.1359 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2494298113 -10.2498338515 -10.2498338515 Force two-norm initial, final = 0.0790287 2.8112e-09 Force max component initial, final = 0.0770556 1.87549e-09 Final line search alpha, max atom move = 1 1.87549e-09 Iterations, force evaluations = 1337 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.655 | 19.655 | 19.655 | 0.0 | 97.61 Neigh | 0.053414 | 0.053414 | 0.053414 | 0.0 | 0.27 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.56 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.3124 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139262 ave 139262 max 139262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139262 Ave neighs/atom = 1200.53 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307164 -10.243055 -10.243055 12.869296 -0.26475177 0.95334203 37.919299 -10.243055 0 1307200 -10.243642 -10.243642 -1.0052339 -1.5719468 -0.86874608 -0.5750089 -10.243642 0 1307300 -10.243688 -10.243688 -0.33718203 -0.25721036 -0.46827935 -0.28605637 -10.243688 0 1307400 -10.243688 -10.243688 0.017682841 0.030929811 0.074150028 -0.052031317 -10.243688 0 1307500 -10.243688 -10.243688 -0.0018332186 -0.0017532582 -0.00035288736 -0.0033935102 -10.243688 0 1307519 -10.243688 -10.243688 -7.5793305e-07 -2.1158728e-05 9.7436352e-06 9.141294e-06 -10.243688 0 Loop time of 5.39601 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2430545365 -10.2436879836 -10.2436879836 Force two-norm initial, final = 0.101607 6.07562e-07 Force max component initial, final = 0.0991654 1.41949e-07 Final line search alpha, max atom move = 0.5 7.09746e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.236 | 5.236 | 5.236 | 0.0 | 97.04 Neigh | 0.043968 | 0.043968 | 0.043968 | 0.0 | 0.81 Comm | 0.031928 | 0.031928 | 0.031928 | 0.0 | 0.59 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Other | | 0.08358 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 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 : 1307519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307519 -10.236463 -10.236463 13.830288 -1.3660558 1.5011776 41.355743 -10.236463 0 1307600 -10.237186 -10.237186 0.05694234 0.072303893 0.12595941 -0.02743628 -10.237186 0 1307700 -10.237192 -10.237192 0.028513967 0.22668172 -0.14824234 0.0071025247 -10.237192 0 1307800 -10.237193 -10.237193 -0.033729353 0.01423179 -0.026919336 -0.088500513 -10.237193 0 1307900 -10.237193 -10.237193 0.025679382 -0.011732567 0.042723779 0.046046933 -10.237193 0 1308000 -10.237193 -10.237193 0.0016668955 0.0039985711 -0.0034289106 0.004431026 -10.237193 0 1308100 -10.237193 -10.237193 0.0033949965 -0.001231086 0.0041957664 0.0072203091 -10.237193 0 1308200 -10.237193 -10.237193 0.00037514836 0.0011509543 0.00060999677 -0.00063550597 -10.237193 0 1308300 -10.237193 -10.237193 -0.00089944112 -0.0013948116 -0.00043685145 -0.00086666032 -10.237193 0 1308400 -10.237193 -10.237193 2.9332618e-06 4.040464e-06 2.1115542e-06 2.6477673e-06 -10.237193 0 1308500 -10.237193 -10.237193 -1.7169036e-08 -1.2544704e-08 -3.1899328e-08 -7.0630759e-09 -10.237193 0 1308600 -10.237193 -10.237193 -2.1496963e-10 -2.1762032e-10 -2.3067288e-10 -1.9661567e-10 -10.237193 0 1308654 -10.237193 -10.237193 -4.179608e-12 3.6128959e-11 -3.4065178e-10 2.9198399e-10 -10.237193 0 Loop time of 17.108 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2364632056 -10.2371926849 -10.2371926849 Force two-norm initial, final = 0.110885 1.21501e-12 Force max component initial, final = 0.1082 8.91633e-13 Final line search alpha, max atom move = 1 8.91633e-13 Iterations, force evaluations = 1135 2269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.694 | 16.694 | 16.694 | 0.0 | 97.58 Neigh | 0.051438 | 0.051438 | 0.051438 | 0.0 | 0.30 Comm | 0.096514 | 0.096514 | 0.096514 | 0.0 | 0.56 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.2646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139056 ave 139056 max 139056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139056 Ave neighs/atom = 1198.76 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 : 1308654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308654 -10.230226 -10.230226 13.479475 -2.1058551 1.6894955 40.854786 -10.230226 0 1308700 -10.230891 -10.230891 0.98602105 3.8135796 1.2192241 -2.0747405 -10.230891 0 1308800 -10.230921 -10.230921 0.0015599481 0.22297408 0.18222705 -0.40052129 -10.230921 0 1308900 -10.230923 -10.230923 -0.10850441 0.14534731 -0.040524945 -0.43033558 -10.230923 0 1309000 -10.230925 -10.230925 0.17444838 0.35112786 0.043181151 0.12903612 -10.230925 0 1309100 -10.230925 -10.230925 -0.04298014 -0.073085534 -0.036104688 -0.019750199 -10.230925 0 1309200 -10.230925 -10.230925 0.0011052784 0.018517253 -0.0046763953 -0.010525022 -10.230925 0 1309300 -10.230925 -10.230925 0.00040151855 -0.00017913302 0.0007040627 0.00067962596 -10.230925 0 1309330 -10.230925 -10.230925 -0.00019833174 -0.00077887183 -0.00017698585 0.00036086246 -10.230925 0 Loop time of 10.2106 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2302256631 -10.2309254914 -10.2309254914 Force two-norm initial, final = 0.109632 2.3479e-06 Force max component initial, final = 0.106941 2.03999e-06 Final line search alpha, max atom move = 1 2.03999e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9482 | 9.9482 | 9.9482 | 0.0 | 97.43 Neigh | 0.044898 | 0.044898 | 0.044898 | 0.0 | 0.44 Comm | 0.058141 | 0.058141 | 0.058141 | 0.0 | 0.57 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1585 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 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 : 1309330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309330 -10.233425 -10.233425 -4.9450995 -1.0932165 1.1922045 -14.934287 -10.233425 0 1309400 -10.233534 -10.233534 0.014156686 0.16277507 -0.058120772 -0.062184235 -10.233534 0 1309500 -10.233535 -10.233535 -0.055572742 -0.028173107 -0.10379503 -0.034750091 -10.233535 0 1309600 -10.233535 -10.233535 0.067215496 0.059987283 0.080610519 0.061048685 -10.233535 0 1309700 -10.233536 -10.233536 -0.023969654 -0.14606282 0.03060031 0.043553543 -10.233536 0 1309800 -10.233536 -10.233536 -0.0095929335 -0.018646788 0.0067004739 -0.016832486 -10.233536 0 1309900 -10.233536 -10.233536 -0.018603427 -0.027870566 -0.0077880818 -0.020151632 -10.233536 0 1310000 -10.233536 -10.233536 0.00553497 0.0062543076 0.0017757832 0.0085748193 -10.233536 0 1310100 -10.233536 -10.233536 -2.8101063e-05 -7.458983e-05 7.7568252e-05 -8.7281609e-05 -10.233536 0 1310184 -10.233536 -10.233536 0.00019531696 0.000127645 0.00026034607 0.0001979598 -10.233536 0 Loop time of 12.8734 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2334245969 -10.2335356322 -10.2335356322 Force two-norm initial, final = 0.0402109 9.22728e-07 Force max component initial, final = 0.039111 6.81655e-07 Final line search alpha, max atom move = 1 6.81655e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 97.70 Neigh | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.18 Comm | 0.071664 | 0.071664 | 0.071664 | 0.0 | 0.56 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.2002 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138958 ave 138958 max 138958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138958 Ave neighs/atom = 1197.91 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 : 1310184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310184 -10.227308 -10.227308 12.138105 -2.7364355 2.1119138 37.038837 -10.227308 0 1310200 -10.227799 -10.227799 2.0977666 1.2333569 2.902801 2.1571418 -10.227799 0 1310300 -10.227883 -10.227883 -0.30778022 -0.013646484 -0.52771229 -0.38198189 -10.227883 0 1310400 -10.227884 -10.227884 -0.054724932 -0.038717083 0.010813949 -0.13627166 -10.227884 0 1310500 -10.227884 -10.227884 -0.04299018 -0.055786382 -0.0046396224 -0.068544535 -10.227884 0 1310600 -10.227884 -10.227884 0.00039887744 -0.00086909307 0.0051461838 -0.0030804584 -10.227884 0 1310700 -10.227884 -10.227884 -0.0012640975 -0.0015120896 -0.0029694745 0.00068927166 -10.227884 0 1310800 -10.227884 -10.227884 -0.00031641069 -0.00048324783 -0.00023443465 -0.00023154959 -10.227884 0 1310900 -10.227884 -10.227884 -4.3104354e-08 -8.9739021e-08 3.5716259e-06 -3.6111999e-06 -10.227884 0 1310911 -10.227884 -10.227884 3.3597137e-06 3.2170968e-06 6.0697561e-06 7.9228815e-07 -10.227884 0 Loop time of 10.9407 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2273082216 -10.2278842284 -10.2278842284 Force two-norm initial, final = 0.0995912 5.7849e-08 Force max component initial, final = 0.0969799 1.58989e-08 Final line search alpha, max atom move = 0.5 7.94947e-09 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.663 | 10.663 | 10.663 | 0.0 | 97.46 Neigh | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.40 Comm | 0.062835 | 0.062835 | 0.062835 | 0.0 | 0.57 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.01 Other | | 0.1701 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139157 ave 139157 max 139157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139157 Ave neighs/atom = 1199.63 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 : 1310911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310911 -10.222455 -10.222455 10.711158 -2.7682896 1.8938631 33.0079 -10.222455 0 1311000 -10.222906 -10.222906 -0.046343818 -0.18050851 -0.095465125 0.13694218 -10.222906 0 1311100 -10.222911 -10.222911 0.01218375 -0.025119558 0.030872632 0.030798176 -10.222911 0 1311200 -10.222911 -10.222911 0.039901384 -0.045598121 0.069215161 0.096087111 -10.222911 0 1311300 -10.222912 -10.222912 -0.015314933 -0.0642124 0.091871827 -0.073604224 -10.222912 0 1311400 -10.222912 -10.222912 -0.0002899929 0.015309975 -0.011743914 -0.00443604 -10.222912 0 1311500 -10.222912 -10.222912 -0.00020914741 0.00026389027 -0.00097177768 8.0445183e-05 -10.222912 0 1311600 -10.222912 -10.222912 -7.9364819e-06 3.6997514e-06 -2.3133005e-05 -4.3761917e-06 -10.222912 0 1311617 -10.222912 -10.222912 1.7805543e-11 -9.0155911e-08 -3.810805e-07 4.7128983e-07 -10.222912 0 Loop time of 10.649 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2224547578 -10.2229119164 -10.2229119164 Force two-norm initial, final = 0.0888162 3.12773e-08 Force max component initial, final = 0.0864648 7.80025e-09 Final line search alpha, max atom move = 0.5 3.90012e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 97.53 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 0.34 Comm | 0.060664 | 0.060664 | 0.060664 | 0.0 | 0.57 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 1311617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311617 -10.218383 -10.218383 9.0326398 -2.5779528 1.6064479 28.069424 -10.218383 0 1311700 -10.218715 -10.218715 -0.071786826 -1.060434 0.47870651 0.36636705 -10.218715 0 1311800 -10.218716 -10.218716 0.04486703 0.029652299 0.025359619 0.079589171 -10.218716 0 1311900 -10.218716 -10.218716 0.06551725 0.031224048 0.0022642546 0.16306345 -10.218716 0 1312000 -10.218716 -10.218716 -0.0076280913 -0.004390988 -0.024591249 0.0060979629 -10.218716 0 1312100 -10.218716 -10.218716 -0.0023648916 -0.002879355 0.00048145806 -0.0046967779 -10.218716 0 1312200 -10.218716 -10.218716 0.0039304202 0.0028576926 0.0064023999 0.0025311681 -10.218716 0 1312300 -10.218716 -10.218716 -0.00023519458 -0.0022386387 0.00073832411 0.00079473079 -10.218716 0 1312400 -10.218716 -10.218716 0.00032644379 0.00065120315 0.001331637 -0.0010035088 -10.218716 0 1312500 -10.218716 -10.218716 7.0214673e-05 7.7854654e-05 0.00012792469 4.8646719e-06 -10.218716 0 1312600 -10.218716 -10.218716 3.5117484e-05 2.1507324e-05 3.3193889e-05 5.0651239e-05 -10.218716 0 1312679 -10.218716 -10.218716 4.7814588e-09 1.054307e-07 -1.6566431e-08 -7.4519896e-08 -10.218716 0 Loop time of 15.907 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2183832632 -10.2187160604 -10.2187160604 Force two-norm initial, final = 0.0755781 7.21849e-10 Force max component initial, final = 0.0735588 2.76406e-10 Final line search alpha, max atom move = 0.5 1.38203e-10 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 97.69 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 0.19 Comm | 0.088616 | 0.088616 | 0.088616 | 0.0 | 0.56 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.2483 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 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 : 1312679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312679 -10.215106 -10.215106 7.2796156 -2.248851 1.2893517 22.798346 -10.215106 0 1312700 -10.2153 -10.2153 -3.256159 -5.2377961 3.9429892 -8.47367 -10.2153 0 1312800 -10.215327 -10.215327 -0.056791343 -0.060168022 -0.026916245 -0.083289761 -10.215327 0 1312900 -10.215327 -10.215327 -0.07675172 -0.2533005 0.034127936 -0.011082596 -10.215327 0 1313000 -10.215327 -10.215327 -0.026763087 -0.035754823 0.018727165 -0.063261603 -10.215327 0 1313100 -10.215327 -10.215327 0.027269467 0.0046413712 0.0583366 0.018830429 -10.215327 0 1313200 -10.215327 -10.215327 -0.0016690773 -0.010289342 0.0090808299 -0.0037987193 -10.215327 0 1313300 -10.215327 -10.215327 0.011552034 0.019750997 0.0026045156 0.01230059 -10.215327 0 1313400 -10.215327 -10.215327 0.00092304006 0.00049346952 0.0011356492 0.0011400015 -10.215327 0 1313500 -10.215327 -10.215327 -0.00060965669 -0.00059833996 -0.0012916518 6.1021746e-05 -10.215327 0 1313600 -10.215327 -10.215327 -3.2427753e-05 0.00018739053 9.4075142e-06 -0.0002940813 -10.215327 0 1313700 -10.215327 -10.215327 1.0378436e-05 3.4618364e-06 1.1123353e-05 1.6550119e-05 -10.215327 0 1313736 -10.215327 -10.215327 1.0365758e-09 1.3495061e-08 -1.7397589e-08 7.0122554e-09 -10.215327 0 Loop time of 15.9111 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2151056369 -10.2153269909 -10.2153269909 Force two-norm initial, final = 0.0614189 7.64968e-09 Force max component initial, final = 0.059767 2.06404e-09 Final line search alpha, max atom move = 0.5 1.03202e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.543 | 15.543 | 15.543 | 0.0 | 97.69 Neigh | 0.030403 | 0.030403 | 0.030403 | 0.0 | 0.19 Comm | 0.089278 | 0.089278 | 0.089278 | 0.0 | 0.56 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Other | | 0.2471 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139090 ave 139090 max 139090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139090 Ave neighs/atom = 1199.05 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 : 1313736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313736 -10.212612 -10.212612 5.5328653 -1.7754886 0.99113444 17.38295 -10.212612 0 1313800 -10.21274 -10.21274 -0.23827847 -0.45452891 -0.32224747 0.061940981 -10.21274 0 1313900 -10.212743 -10.212743 0.04126966 0.047648711 0.043889426 0.032270845 -10.212743 0 1314000 -10.212743 -10.212743 0.012661063 0.042713033 0.038095655 -0.042825499 -10.212743 0 1314100 -10.212743 -10.212743 0.0007604423 0.00064881963 0.00057944995 0.0010530573 -10.212743 0 1314105 -10.212743 -10.212743 -2.8901808e-06 3.1574173e-05 -3.3317792e-05 -6.9269229e-06 -10.212743 0 Loop time of 5.56222 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2126117992 -10.2127425393 -10.2127425393 Force two-norm initial, final = 0.0468506 7.27617e-07 Force max component initial, final = 0.0455839 1.80918e-07 Final line search alpha, max atom move = 0.5 9.04592e-08 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4095 | 5.4095 | 5.4095 | 0.0 | 97.26 Neigh | 0.033123 | 0.033123 | 0.033123 | 0.0 | 0.60 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 0.58 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Other | | 0.08681 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139062 ave 139062 max 139062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139062 Ave neighs/atom = 1198.81 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 : 1314105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314105 -10.210885 -10.210885 3.8255864 -1.2722928 0.68747271 12.061579 -10.210885 0 1314200 -10.210948 -10.210948 0.03230855 0.17942082 -0.053287279 -0.029207887 -10.210948 0 1314300 -10.210948 -10.210948 -0.012298402 -0.022472449 0.003645548 -0.018068306 -10.210948 0 1314400 -10.210949 -10.210949 -0.017393864 -0.04108235 -0.012645171 0.0015459275 -10.210949 0 1314500 -10.210949 -10.210949 0.0064875835 0.0030878009 0.0057856751 0.010589274 -10.210949 0 1314600 -10.210949 -10.210949 0.00035178213 -0.0017128903 -0.0053535671 0.0081218039 -10.210949 0 1314700 -10.210949 -10.210949 -0.0042151136 -0.0070965896 -0.0049356448 -0.00061310651 -10.210949 0 1314800 -10.210949 -10.210949 -0.0022574222 -0.0010823773 -0.0016238772 -0.0040660121 -10.210949 0 1314815 -10.210949 -10.210949 -0.0006734392 -0.0005587973 -0.00054965321 -0.0009118671 -10.210949 0 Loop time of 10.6752 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2108845754 -10.2109485944 -10.2109485944 Force two-norm initial, final = 0.0325209 3.98292e-06 Force max component initial, final = 0.0316369 2.39178e-06 Final line search alpha, max atom move = 1 2.39178e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.433 | 10.433 | 10.433 | 0.0 | 97.74 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.14 Comm | 0.059248 | 0.059248 | 0.059248 | 0.0 | 0.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.1667 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139044 ave 139044 max 139044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139044 Ave neighs/atom = 1198.66 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314815 -10.209908 -10.209908 2.168312 -0.70256576 0.39557096 6.8119307 -10.209908 0 1314900 -10.209929 -10.209929 0.0020310576 0.068268592 0.019706553 -0.081881972 -10.209929 0 1315000 -10.209929 -10.209929 0.015872273 0.013897358 -0.0062650348 0.039984497 -10.209929 0 1315100 -10.209929 -10.209929 0.0056549276 0.0027767202 0.0077285098 0.0064595528 -10.209929 0 1315200 -10.209929 -10.209929 0.006884749 0.0092733087 0.0052283808 0.0061525576 -10.209929 0 1315249 -10.209929 -10.209929 0.00054459048 0.00099949759 -0.0026674612 0.0033017351 -10.209929 0 Loop time of 6.53571 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2099077681 -10.209929124 -10.209929124 Force two-norm initial, final = 0.0183746 1.16772e-05 Force max component initial, final = 0.0178703 8.66171e-06 Final line search alpha, max atom move = 1 8.66171e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3854 | 6.3854 | 6.3854 | 0.0 | 97.70 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 0.17 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 0.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Other | | 0.1022 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139039 ave 139039 max 139039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139039 Ave neighs/atom = 1198.61 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 : 1315249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315249 -10.209672 -10.209672 0.53375796 -0.17046622 0.090579331 1.6811608 -10.209672 0 1315300 -10.209674 -10.209674 0.032207973 -0.0052851619 0.070897406 0.031011676 -10.209674 0 1315400 -10.209674 -10.209674 0.031573543 0.035353418 0.016567171 0.042800039 -10.209674 0 1315500 -10.209674 -10.209674 -0.00147175 -0.0026883305 -0.0023009309 0.00057401148 -10.209674 0 1315600 -10.209674 -10.209674 0.00040530764 0.00024985931 0.00092191912 4.4144496e-05 -10.209674 0 1315700 -10.209674 -10.209674 -3.7289164e-05 -0.00010311665 2.4286335e-05 -3.3037173e-05 -10.209674 0 1315800 -10.209674 -10.209674 -2.870325e-06 -3.7942361e-06 -2.6372023e-08 -4.7903669e-06 -10.209674 0 1315900 -10.209674 -10.209674 -1.4106983e-09 -1.750836e-09 -8.3068085e-10 -1.6505782e-09 -10.209674 0 1315949 -10.209674 -10.209674 5.4088017e-10 2.2210872e-09 1.3274239e-09 -1.9258705e-09 -10.209674 0 Loop time of 10.5057 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2096716092 -10.2096737881 -10.2096737881 Force two-norm initial, final = 0.00459313 8.49668e-12 Force max component initial, final = 0.00441074 5.82745e-12 Final line search alpha, max atom move = 1 5.82745e-12 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.55 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.01 Other | | 0.1643 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139032 ave 139032 max 139032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139032 Ave neighs/atom = 1198.55 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315949 -10.210174 -10.210174 -1.0347869 0.37725574 -0.18142408 -3.3001924 -10.210174 0 1316000 -10.21018 -10.21018 0.0031943712 0.076488791 -0.035035708 -0.03186997 -10.21018 0 1316100 -10.21018 -10.21018 0.0096398988 -0.033068959 0.019435022 0.042553633 -10.21018 0 1316200 -10.21018 -10.21018 -0.054734392 -0.023885981 -0.062274131 -0.078043062 -10.21018 0 1316300 -10.21018 -10.21018 0.00014064656 0.00045266703 0.00035170187 -0.00038242921 -10.21018 0 1316400 -10.21018 -10.21018 3.0924989e-05 -0.00012551282 0.00053424113 -0.00031595335 -10.21018 0 1316500 -10.21018 -10.21018 -5.4515006e-05 -2.9239198e-05 -7.3096943e-05 -6.1208876e-05 -10.21018 0 1316600 -10.21018 -10.21018 -9.0208988e-06 -7.5801603e-05 -3.8232264e-05 8.697117e-05 -10.21018 0 1316624 -10.21018 -10.21018 -2.2969608e-06 -1.428423e-05 3.1762965e-05 -2.4369617e-05 -10.21018 0 Loop time of 10.1094 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2101740078 -10.2101798461 -10.2101798461 Force two-norm initial, final = 0.00893164 1.23889e-07 Force max component initial, final = 0.00865868 8.33326e-08 Final line search alpha, max atom move = 1 8.33326e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8915 | 9.8915 | 9.8915 | 0.0 | 97.84 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.04 Comm | 0.055902 | 0.055902 | 0.055902 | 0.0 | 0.55 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1573 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139030 ave 139030 max 139030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139030 Ave neighs/atom = 1198.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316624 -10.211421 -10.211421 -2.5780221 0.8791027 -0.47088518 -8.1422837 -10.211421 0 1316700 -10.211453 -10.211453 -0.014773975 0.024889906 -0.02744664 -0.041765191 -10.211453 0 1316800 -10.211453 -10.211453 0.0041599212 -0.0012548032 0.0056757852 0.0080587817 -10.211453 0 1316900 -10.211453 -10.211453 0.0010535529 0.0031667256 0.0074931245 -0.0074991916 -10.211453 0 1317000 -10.211453 -10.211453 -0.00010896885 7.3357549e-05 -0.00046573018 6.5466079e-05 -10.211453 0 1317100 -10.211453 -10.211453 8.2973595e-06 1.2993458e-05 0.00010979875 -9.7900133e-05 -10.211453 0 1317200 -10.211453 -10.211453 -5.4781307e-06 -4.3689913e-06 -4.7537039e-06 -7.3116969e-06 -10.211453 0 1317300 -10.211453 -10.211453 -5.4004505e-07 5.7165039e-08 -2.4256694e-06 7.4836921e-07 -10.211453 0 1317330 -10.211453 -10.211453 -1.2388084e-09 -2.1553757e-09 1.1880826e-09 -2.7491321e-09 -10.211453 0 Loop time of 10.5922 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2114213657 -10.2114530473 -10.2114530473 Force two-norm initial, final = 0.0219644 5.35447e-10 Force max component initial, final = 0.0213618 1.27114e-10 Final line search alpha, max atom move = 0.5 6.35571e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 97.78 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 0.10 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 0.56 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317330 -10.213426 -10.213426 -4.0590136 1.3527432 -0.72460242 -12.805182 -10.213426 0 1317400 -10.213502 -10.213502 -0.10785376 -0.36359941 -0.31765629 0.35769441 -10.213502 0 1317500 -10.213505 -10.213505 -0.16299261 -0.32414906 0.074423009 -0.23925176 -10.213505 0 1317600 -10.213505 -10.213505 -0.090635353 0.10655661 -0.18635917 -0.19210349 -10.213505 0 1317700 -10.213505 -10.213505 0.003097097 0.0086300779 0.0077968616 -0.0071356484 -10.213505 0 1317800 -10.213505 -10.213505 0.0094226684 0.0042354882 0.044212452 -0.020179935 -10.213505 0 1317900 -10.213505 -10.213505 0.0076378181 0.0081223931 0.021512353 -0.0067212918 -10.213505 0 1318000 -10.213505 -10.213505 0.0019118306 -0.0027004899 0.010193427 -0.0017574451 -10.213505 0 1318100 -10.213505 -10.213505 0.0010738182 0.001292613 0.0006445333 0.0012843084 -10.213505 0 1318200 -10.213505 -10.213505 -2.268153e-05 -8.0677535e-06 2.8291298e-05 -8.8268135e-05 -10.213505 0 1318300 -10.213505 -10.213505 -3.2538178e-07 -1.1496098e-06 -1.4498117e-06 1.6232762e-06 -10.213505 0 1318358 -10.213505 -10.213505 -1.9261984e-07 -2.3042555e-07 -1.1267528e-07 -2.3475868e-07 -10.213505 0 Loop time of 15.441 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2134263015 -10.2135054384 -10.2135054384 Force two-norm initial, final = 0.0345269 9.1264e-10 Force max component initial, final = 0.0335913 6.15833e-10 Final line search alpha, max atom move = 1 6.15833e-10 Iterations, force evaluations = 1028 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.098 | 15.098 | 15.098 | 0.0 | 97.78 Neigh | 0.014552 | 0.014552 | 0.014552 | 0.0 | 0.09 Comm | 0.086028 | 0.086028 | 0.086028 | 0.0 | 0.56 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.2412 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 1199.13 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318358 -10.216206 -10.216206 -5.5327179 1.7535877 -0.98047261 -17.371269 -10.216206 0 1318400 -10.216348 -10.216348 -0.12037022 -0.45602516 -0.046367004 0.14128152 -10.216348 0 1318500 -10.216353 -10.216353 0.10057791 0.13538399 0.034049408 0.13230032 -10.216353 0 1318600 -10.216353 -10.216353 0.071443138 0.15247092 -0.078786678 0.14064517 -10.216353 0 1318700 -10.216353 -10.216353 -0.025958378 -0.012832296 -0.074704227 0.0096613883 -10.216353 0 1318800 -10.216353 -10.216353 -0.002575767 -0.0035037558 -0.0037404711 -0.00048307415 -10.216353 0 1318900 -10.216353 -10.216353 0.001988418 0.0013074759 0.0014698513 0.0031879269 -10.216353 0 1318994 -10.216353 -10.216353 1.5197094e-07 -2.9937102e-05 -2.463609e-05 5.5029104e-05 -10.216353 0 Loop time of 9.56051 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.216205691 -10.2163533122 -10.2163533122 Force two-norm initial, final = 0.0468098 1.78015e-07 Force max component initial, final = 0.0455608 1.44329e-07 Final line search alpha, max atom move = 1 1.44329e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.346 | 9.346 | 9.346 | 0.0 | 97.76 Neigh | 0.011229 | 0.011229 | 0.011229 | 0.0 | 0.12 Comm | 0.053331 | 0.053331 | 0.053331 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.1491 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 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 : 1318994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318994 -10.219773 -10.219773 -6.9830866 2.0233049 -1.2438916 -21.728673 -10.219773 0 1319000 -10.219931 -10.219931 1.0868317 1.4706165 1.6230955 0.16678315 -10.219931 0 1319100 -10.220008 -10.220008 0.029756714 -0.006607627 0.096665127 -0.00078735834 -10.220008 0 1319200 -10.220008 -10.220008 -0.018905991 0.015080891 0.0131943 -0.084993163 -10.220008 0 1319300 -10.220008 -10.220008 -0.00025293275 -0.00057151832 -0.00084235152 0.00065507159 -10.220008 0 1319400 -10.220008 -10.220008 0.00078492218 -0.00039262586 0.0021814573 0.00056593507 -10.220008 0 1319500 -10.220008 -10.220008 -8.5008929e-05 -0.00013133099 -7.2974699e-05 -5.0721097e-05 -10.220008 0 1319600 -10.220008 -10.220008 -8.8862416e-07 6.1506022e-07 1.0796671e-06 -4.3605998e-06 -10.220008 0 1319659 -10.220008 -10.220008 -6.9070528e-07 -1.09693e-06 -3.784949e-07 -5.9669094e-07 -10.220008 0 Loop time of 10.0012 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2197730918 -10.2200083283 -10.2200083283 Force two-norm initial, final = 0.0585082 3.49624e-09 Force max component initial, final = 0.0569747 2.87522e-09 Final line search alpha, max atom move = 1 2.87522e-09 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7627 | 9.7627 | 9.7627 | 0.0 | 97.62 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.26 Comm | 0.056218 | 0.056218 | 0.056218 | 0.0 | 0.56 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1555 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139108 ave 139108 max 139108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139108 Ave neighs/atom = 1199.21 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319659 -10.224127 -10.224127 -8.3269263 2.2251931 -1.4699479 -25.736024 -10.224127 0 1319700 -10.224445 -10.224445 -0.032129246 -0.45037961 0.16435954 0.18963232 -10.224445 0 1319800 -10.224465 -10.224465 0.034020622 0.026522663 0.040302604 0.0352366 -10.224465 0 1319900 -10.224465 -10.224465 0.0050962918 -0.0034448173 -0.058746088 0.077479781 -10.224465 0 1320000 -10.224465 -10.224465 0.010643179 0.035608786 -0.02643426 0.022755011 -10.224465 0 1320100 -10.224465 -10.224465 -0.0042284029 0.0031903243 -0.00090265652 -0.014972876 -10.224465 0 1320200 -10.224465 -10.224465 -0.0032297542 0.00029115965 -0.0016565043 -0.008323918 -10.224465 0 1320300 -10.224465 -10.224465 -0.0023698741 0.0013049857 -0.0035741535 -0.0048404544 -10.224465 0 1320400 -10.224465 -10.224465 -0.0002395788 0.0011395385 -0.0018143284 -4.3946481e-05 -10.224465 0 1320500 -10.224465 -10.224465 -2.3821046e-05 -3.4450409e-05 -2.6032329e-05 -1.09804e-05 -10.224465 0 1320592 -10.224465 -10.224465 7.3066615e-08 2.7430052e-07 -7.8630202e-09 -4.7237653e-08 -10.224465 0 Loop time of 14.0546 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2241272852 -10.2244646565 -10.2244646565 Force two-norm initial, final = 0.0692596 1.0567e-09 Force max component initial, final = 0.0674608 7.18699e-10 Final line search alpha, max atom move = 0.5 3.5935e-10 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 97.60 Neigh | 0.038658 | 0.038658 | 0.038658 | 0.0 | 0.28 Comm | 0.079475 | 0.079475 | 0.079475 | 0.0 | 0.57 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.2185 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320592 -10.229231 -10.229231 -9.5240229 2.2873927 -1.6433492 -29.216112 -10.229231 0 1320600 -10.229529 -10.229529 1.4510692 2.5659918 2.4141741 -0.62695816 -10.229529 0 1320700 -10.22966 -10.22966 -1.4024193 -1.5578791 -2.3766893 -0.27268932 -10.22966 0 1320800 -10.229671 -10.229671 0.55599698 0.17118911 0.36297168 1.1338301 -10.229671 0 1320900 -10.229673 -10.229673 -0.071232203 0.0048153262 0.18367499 -0.40218693 -10.229673 0 1321000 -10.229675 -10.229675 -0.054473279 0.0082024505 -0.093500617 -0.07812167 -10.229675 0 1321100 -10.229675 -10.229675 -0.053510004 -0.091974645 -0.030732592 -0.037822776 -10.229675 0 1321200 -10.229675 -10.229675 0.0046826389 -0.0070627944 0.011674459 0.0094362519 -10.229675 0 1321300 -10.229675 -10.229675 -0.037565759 -0.023463083 -0.032870214 -0.056363979 -10.229675 0 1321400 -10.229675 -10.229675 9.2106676e-05 8.9632712e-05 9.5420324e-06 0.00017714528 -10.229675 0 1321500 -10.229675 -10.229675 -5.9111831e-06 -9.6841629e-06 6.541944e-06 -1.459133e-05 -10.229675 0 1321600 -10.229675 -10.229675 1.0241388e-07 -9.2463525e-08 1.3017927e-07 2.6952591e-07 -10.229675 0 1321654 -10.229675 -10.229675 -6.4134648e-10 3.1411811e-09 -4.9326411e-09 -1.325795e-10 -10.229675 0 Loop time of 15.9739 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2292305707 -10.2296748445 -10.2296748445 Force two-norm initial, final = 0.0785722 2.45883e-11 Force max component initial, final = 0.0765539 1.29199e-11 Final line search alpha, max atom move = 1 1.29199e-11 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 97.57 Neigh | 0.048114 | 0.048114 | 0.048114 | 0.0 | 0.30 Comm | 0.090256 | 0.090256 | 0.090256 | 0.0 | 0.57 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.2485 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138970 ave 138970 max 138970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138970 Ave neighs/atom = 1198.02 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 : 1321654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321654 -10.234971 -10.234971 -10.491704 2.1403113 -1.7809971 -31.834426 -10.234971 0 1321700 -10.235493 -10.235493 -0.16348051 0.37555803 -0.80099695 -0.06500262 -10.235493 0 1321800 -10.235508 -10.235508 -0.086454542 -0.15498813 -0.29362161 0.18924611 -10.235508 0 1321900 -10.235509 -10.235509 0.0075611763 0.027191308 0.0018280832 -0.0063358627 -10.235509 0 1322000 -10.235509 -10.235509 -0.0037078705 0.0019504989 -0.013366204 0.00029209369 -10.235509 0 1322100 -10.235509 -10.235509 0.00034735575 0.0012283441 0.0013613784 -0.0015476553 -10.235509 0 1322200 -10.235509 -10.235509 -0.00049657429 -0.00014775482 -0.00069897373 -0.00064299433 -10.235509 0 1322300 -10.235509 -10.235509 0.00017291181 -0.00034253421 0.00022255336 0.00063871628 -10.235509 0 1322400 -10.235509 -10.235509 -5.983411e-05 -8.5823578e-05 -5.3265315e-05 -4.0413435e-05 -10.235509 0 1322500 -10.235509 -10.235509 2.9953828e-05 8.5615872e-06 4.3722133e-05 3.7577763e-05 -10.235509 0 1322600 -10.235509 -10.235509 -2.5809431e-06 2.0395698e-05 -1.1292325e-05 -1.6846202e-05 -10.235509 0 1322700 -10.235509 -10.235509 -6.2970257e-06 -1.8746281e-05 -5.8747074e-06 5.7299116e-06 -10.235509 0 1322716 -10.235509 -10.235509 6.7353245e-09 1.5935315e-06 5.6104889e-06 -7.1838145e-06 -10.235509 0 Loop time of 15.9865 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.234971037 -10.2355086689 -10.2355086689 Force two-norm initial, final = 0.0855452 2.89389e-08 Force max component initial, final = 0.0833789 1.88162e-08 Final line search alpha, max atom move = 0.5 9.40809e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 97.54 Neigh | 0.053339 | 0.053339 | 0.053339 | 0.0 | 0.33 Comm | 0.090816 | 0.090816 | 0.090816 | 0.0 | 0.57 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2476 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139051 Ave neighs/atom = 1198.72 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322716 -10.241108 -10.241108 -10.936858 1.8169325 -1.7507753 -32.87673 -10.241108 0 1322800 -10.241691 -10.241691 0.047961689 0.089574136 0.0021447127 0.05216622 -10.241691 0 1322900 -10.241693 -10.241693 -0.010222908 0.040697946 -0.065869121 -0.0054975487 -10.241693 0 1323000 -10.241693 -10.241693 0.0097868972 0.00030598527 0.0086324676 0.020422239 -10.241693 0 1323100 -10.241693 -10.241693 -0.0028766925 -0.0029039086 0.0024886877 -0.0082148565 -10.241693 0 1323200 -10.241693 -10.241693 -5.2962887e-06 0.00059747468 0.0011726495 -0.001786013 -10.241693 0 1323300 -10.241693 -10.241693 0.00065452161 0.00019981557 4.0568123e-05 0.0017231811 -10.241693 0 1323400 -10.241693 -10.241693 -0.0005050911 -0.00060266812 -0.00053951383 -0.00037309136 -10.241693 0 1323432 -10.241693 -10.241693 5.0231884e-07 -1.1513505e-06 -2.8461701e-07 2.942924e-06 -10.241693 0 Loop time of 10.7796 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2411078685 -10.2416929164 -10.2416929164 Force two-norm initial, final = 0.0882813 9.39282e-08 Force max component initial, final = 0.086069 1.94299e-08 Final line search alpha, max atom move = 0.5 9.71495e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.494 | 10.494 | 10.494 | 0.0 | 97.35 Neigh | 0.05583 | 0.05583 | 0.05583 | 0.0 | 0.52 Comm | 0.062158 | 0.062158 | 0.062158 | 0.0 | 0.58 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323432 -10.247192 -10.247192 -10.636576 1.2078922 -1.5251187 -31.592501 -10.247192 0 1323500 -10.247724 -10.247724 -1.1589108 -0.62238887 0.54714009 -3.4014835 -10.247724 0 1323600 -10.247739 -10.247739 -0.031188771 0.21823215 0.064662167 -0.37646063 -10.247739 0 1323700 -10.247739 -10.247739 0.044365776 0.17405791 -0.11360634 0.072645751 -10.247739 0 1323800 -10.247739 -10.247739 0.040090344 0.042799185 0.022019454 0.055452393 -10.247739 0 1323900 -10.247739 -10.247739 -0.0030484683 -0.0010891417 -0.0014158608 -0.0066404024 -10.247739 0 1324000 -10.247739 -10.247739 5.6676318e-05 6.5172053e-05 0.000159358 -5.45011e-05 -10.247739 0 1324065 -10.247739 -10.247739 2.0580134e-05 2.579829e-05 2.4749496e-05 1.1192615e-05 -10.247739 0 Loop time of 9.68316 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2471924041 -10.2477394251 -10.2477394251 Force two-norm initial, final = 0.0847551 1.23534e-07 Force max component initial, final = 0.0826684 6.7468e-08 Final line search alpha, max atom move = 1 6.7468e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4241 | 9.4241 | 9.4241 | 0.0 | 97.32 Neigh | 0.052943 | 0.052943 | 0.052943 | 0.0 | 0.55 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.58 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Other | | 0.1493 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 1324065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324065 -10.252512 -10.252512 -9.126517 0.35715419 -0.96097586 -26.775729 -10.252512 0 1324100 -10.252887 -10.252887 2.656721 1.2114271 4.503162 2.2555739 -10.252887 0 1324200 -10.252909 -10.252909 0.15702093 0.016442255 0.51836901 -0.063748485 -10.252909 0 1324300 -10.252909 -10.252909 -0.063555557 0.0066651921 -0.038923891 -0.15840797 -10.252909 0 1324400 -10.252909 -10.252909 -0.062615207 -0.017527335 -0.077591975 -0.09272631 -10.252909 0 1324500 -10.252909 -10.252909 0.0034277701 -0.0010273497 0.0091880675 0.0021225924 -10.252909 0 1324600 -10.252909 -10.252909 0.0013154163 -0.0006298905 0.002765903 0.0018102364 -10.252909 0 1324621 -10.252909 -10.252909 0.001050724 0.00063629718 0.001555259 0.00096061593 -10.252909 0 Loop time of 8.37755 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2525124854 -10.2529091513 -10.2529091513 Force two-norm initial, final = 0.0717761 5.85469e-06 Force max component initial, final = 0.0700335 4.06658e-06 Final line search alpha, max atom move = 1 4.06658e-06 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1614 | 8.1614 | 8.1614 | 0.0 | 97.42 Neigh | 0.037105 | 0.037105 | 0.037105 | 0.0 | 0.44 Comm | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.57 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.01 Other | | 0.1303 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139303 ave 139303 max 139303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139303 Ave neighs/atom = 1200.89 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324621 -10.25614 -10.25614 -6.1465725 -0.67291243 0.0086742887 -17.775479 -10.25614 0 1324700 -10.256314 -10.256314 0.43264543 -0.44308568 1.3293489 0.41167308 -10.256314 0 1324800 -10.256316 -10.256316 0.13958703 0.067025914 0.10087427 0.2508609 -10.256316 0 1324900 -10.256317 -10.256317 -0.060502716 0.24732766 -0.20843378 -0.22040203 -10.256317 0 1325000 -10.256317 -10.256317 0.089035355 0.079723695 0.1014849 0.085897473 -10.256317 0 1325100 -10.256317 -10.256317 -0.0037338768 -0.0080321874 -0.00060338372 -0.0025660593 -10.256317 0 1325200 -10.256317 -10.256317 0.00015561026 0.00039110389 0.0008835264 -0.00080779952 -10.256317 0 1325300 -10.256317 -10.256317 0.00018536274 0.00052990728 -0.00016370469 0.00018988562 -10.256317 0 1325327 -10.256317 -10.256317 -1.9002814e-07 -2.8597303e-06 3.740052e-07 1.9156407e-06 -10.256317 0 Loop time of 10.629 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2561402148 -10.2563170857 -10.2563170857 Force two-norm initial, final = 0.0476849 4.56464e-07 Force max component initial, final = 0.046476 1.09788e-07 Final line search alpha, max atom move = 0.5 5.48939e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 97.64 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.24 Comm | 0.059653 | 0.059653 | 0.059653 | 0.0 | 0.56 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 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 : 1325327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325327 -10.257243 -10.257243 -1.7925882 -1.7471933 1.3280319 -4.9586031 -10.257243 0 1325400 -10.257264 -10.257264 -0.12322395 -0.064634675 -0.28687716 -0.018160018 -10.257264 0 1325500 -10.257265 -10.257265 0.037649831 0.11881018 -0.081119534 0.07525885 -10.257265 0 1325600 -10.257265 -10.257265 0.083808361 -0.01789465 0.099567924 0.16975181 -10.257265 0 1325700 -10.257265 -10.257265 -0.0046177863 -0.0050623439 -0.021178714 0.012387699 -10.257265 0 1325800 -10.257265 -10.257265 0.0035929373 -0.0022980267 0.004452474 0.0086243647 -10.257265 0 1325900 -10.257265 -10.257265 0.00036281012 0.00045397926 0.00017212234 0.00046232876 -10.257265 0 1326000 -10.257265 -10.257265 0.00075637905 0.00048746668 0.0010124769 0.00076919358 -10.257265 0 1326043 -10.257265 -10.257265 3.7586917e-05 0.0001041295 4.2782005e-05 -3.4150755e-05 -10.257265 0 Loop time of 10.7693 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2572433886 -10.2572649146 -10.2572649146 Force two-norm initial, final = 0.0146598 4.20869e-07 Force max component initial, final = 0.0129618 2.72183e-07 Final line search alpha, max atom move = 0.5 1.36091e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.75 Neigh | 0.014727 | 0.014727 | 0.014727 | 0.0 | 0.14 Comm | 0.059988 | 0.059988 | 0.059988 | 0.0 | 0.56 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Other | | 0.1668 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139366 ave 139366 max 139366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139366 Ave neighs/atom = 1201.43 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326043 -10.255581 -10.255581 3.0951658 -2.7241535 2.7090486 9.3006024 -10.255581 0 1326100 -10.25563 -10.25563 0.02751918 -0.026641835 0.10188091 0.0073184645 -10.25563 0 1326200 -10.255632 -10.255632 0.048420743 0.039552838 0.057969979 0.047739411 -10.255632 0 1326300 -10.255632 -10.255632 0.08309501 0.072226725 0.11169172 0.065366583 -10.255632 0 1326400 -10.255632 -10.255632 -0.0043516841 -0.013273813 0.020166221 -0.019947461 -10.255632 0 1326500 -10.255632 -10.255632 -0.0046908739 -0.0053000242 0.00061410653 -0.0093867041 -10.255632 0 1326538 -10.255632 -10.255632 -0.00030622582 -0.00062888132 -8.5040638e-05 -0.00020475551 -10.255632 0 Loop time of 7.47437 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2555807962 -10.255631686 -10.255631686 Force two-norm initial, final = 0.0269645 2.24157e-06 Force max component initial, final = 0.0243103 1.64414e-06 Final line search alpha, max atom move = 1 1.64414e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.302 | 7.302 | 7.302 | 0.0 | 97.69 Neigh | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.20 Comm | 0.041634 | 0.041634 | 0.041634 | 0.0 | 0.56 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Other | | 0.1153 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 1326538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326538 -10.251724 -10.251724 7.2696749 -3.4580041 3.7511734 21.515855 -10.251724 0 1326600 -10.251943 -10.251943 -0.40912431 -0.76376523 -0.49296363 0.029355932 -10.251943 0 1326700 -10.251948 -10.251948 0.079566829 0.076970318 0.10318731 0.058542862 -10.251948 0 1326800 -10.251948 -10.251948 -0.0011703424 0.13648271 0.036329586 -0.17632333 -10.251948 0 1326900 -10.251948 -10.251948 0.0067689469 0.032757622 0.088607171 -0.10105795 -10.251948 0 1327000 -10.251948 -10.251948 0.042450135 0.036513663 0.063235572 0.02760117 -10.251948 0 1327100 -10.251948 -10.251948 0.0059056433 0.011157089 -0.0099849866 0.016544828 -10.251948 0 1327200 -10.251948 -10.251948 -0.017392336 -0.017498889 -0.0074096286 -0.027268491 -10.251948 0 1327300 -10.251948 -10.251948 -0.0038091171 -0.0028535841 -0.012139972 0.0035662046 -10.251948 0 1327400 -10.251948 -10.251948 -0.00021374872 0.0002332132 -0.00012064371 -0.00075381566 -10.251948 0 1327500 -10.251948 -10.251948 -9.2367295e-07 -5.0119671e-08 2.3159417e-07 -2.9524933e-06 -10.251948 0 1327595 -10.251948 -10.251948 -5.5704643e-10 -9.9215783e-09 9.3200451e-09 -1.0696061e-09 -10.251948 0 Loop time of 15.9414 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2517244775 -10.2519484944 -10.2519484944 Force two-norm initial, final = 0.0591918 3.21045e-10 Force max component initial, final = 0.056245 9.09314e-11 Final line search alpha, max atom move = 0.5 4.54657e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 97.69 Neigh | 0.030366 | 0.030366 | 0.030366 | 0.0 | 0.19 Comm | 0.088834 | 0.088834 | 0.088834 | 0.0 | 0.56 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.247 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139241 ave 139241 max 139241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139241 Ave neighs/atom = 1200.35 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 : 1327595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327595 -10.246676 -10.246676 9.9163073 -3.8896526 4.2716442 29.36693 -10.246676 0 1327600 -10.246898 -10.246898 -33.199916 -41.001929 -33.949577 -24.648243 -10.246898 0 1327700 -10.247068 -10.247068 -0.046212777 -0.10077071 -0.086521263 0.048653648 -10.247068 0 1327800 -10.247069 -10.247069 0.10447693 0.12058081 0.10021292 0.092637068 -10.247069 0 1327900 -10.247069 -10.247069 -0.016972444 -0.0048928045 -0.011735453 -0.034289074 -10.247069 0 1328000 -10.247069 -10.247069 0.024454486 0.015495129 0.021644734 0.036223594 -10.247069 0 1328100 -10.247069 -10.247069 0.0023802786 0.0034321944 0.0027727727 0.00093586883 -10.247069 0 1328200 -10.247069 -10.247069 0.0035536347 0.0040813692 0.0039398905 0.0026396444 -10.247069 0 1328299 -10.247069 -10.247069 7.933802e-06 -8.691263e-05 -4.966557e-05 0.00016037961 -10.247069 0 Loop time of 10.6313 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2466755274 -10.2470693227 -10.2470693227 Force two-norm initial, final = 0.0801087 5.96916e-07 Force max component initial, final = 0.0767878 4.19325e-07 Final line search alpha, max atom move = 0.5 2.09663e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.67 Neigh | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.21 Comm | 0.059224 | 0.059224 | 0.059224 | 0.0 | 0.56 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1328299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328299 -10.241325 -10.241325 10.933295 -4.0251637 4.3024731 32.522576 -10.241325 0 1328300 -10.241349 -10.241349 -6.653753 -9.3188088 -6.6291216 -4.0133286 -10.241349 0 1328400 -10.24179 -10.24179 -0.31610943 -0.049239626 -0.51579768 -0.38329099 -10.24179 0 1328500 -10.241793 -10.241793 0.008885345 0.029113788 0.026832223 -0.029289976 -10.241793 0 1328600 -10.241793 -10.241793 0.00056957989 0.00025208345 0.00026295763 0.0011936986 -10.241793 0 1328654 -10.241793 -10.241793 -5.6619383e-07 -9.9782383e-06 8.2606024e-06 1.9054479e-08 -10.241793 0 Loop time of 5.37341 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2413251754 -10.2417928374 -10.2417928374 Force two-norm initial, final = 0.088458 2.00547e-07 Force max component initial, final = 0.0850679 4.2626e-08 Final line search alpha, max atom move = 0.5 2.1313e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2212 | 5.2212 | 5.2212 | 0.0 | 97.17 Neigh | 0.037028 | 0.037028 | 0.037028 | 0.0 | 0.69 Comm | 0.031425 | 0.031425 | 0.031425 | 0.0 | 0.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.08327 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139237 ave 139237 max 139237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139237 Ave neighs/atom = 1200.32 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 : 1328654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328654 -10.236242 -10.236242 10.682758 -3.8780925 3.9632308 31.963136 -10.236242 0 1328700 -10.236669 -10.236669 -0.69871749 -1.0690716 -1.1055056 0.078424736 -10.236669 0 1328800 -10.236688 -10.236688 0.0021086858 0.010686487 -0.018500863 0.014140433 -10.236688 0 1328900 -10.236688 -10.236688 -0.0042182647 -0.0024766928 -0.004934625 -0.0052434764 -10.236688 0 1329000 -10.236688 -10.236688 0.0065669564 0.012793166 -0.0040808261 0.010988529 -10.236688 0 1329100 -10.236688 -10.236688 -0.00079495074 0.0034955349 0.00017911118 -0.0060594983 -10.236688 0 1329163 -10.236688 -10.236688 0.00026263191 -0.00019681116 0.00079802478 0.00018668212 -10.236688 0 Loop time of 7.66471 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 = -10.2362423486 -10.2366878984 -10.2366878984 Force two-norm initial, final = 0.0868211 2.66619e-06 Force max component initial, final = 0.0836368 2.08884e-06 Final line search alpha, max atom move = 1 2.08884e-06 Iterations, force evaluations = 509 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4565 | 7.4565 | 7.4565 | 0.0 | 97.28 Neigh | 0.043933 | 0.043933 | 0.043933 | 0.0 | 0.57 Comm | 0.044336 | 0.044336 | 0.044336 | 0.0 | 0.58 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.01 Other | | 0.1193 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139173 ave 139173 max 139173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139173 Ave neighs/atom = 1199.77 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 : 1329163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329163 -10.231732 -10.231732 9.6301441 -3.5823329 3.4202173 29.052548 -10.231732 0 1329200 -10.232081 -10.232081 -0.54314296 0.89817528 -0.38926092 -2.1383432 -10.232081 0 1329300 -10.232093 -10.232093 0.2046556 -0.13958925 0.47110018 0.28245585 -10.232093 0 1329400 -10.232095 -10.232095 -0.25445521 -0.30140735 -0.074962312 -0.38699596 -10.232095 0 1329500 -10.232097 -10.232097 -0.014028125 0.21095733 -0.0089907521 -0.24405095 -10.232097 0 1329600 -10.232098 -10.232098 0.0085192764 -0.0496594 0.041825137 0.033392092 -10.232098 0 1329700 -10.232098 -10.232098 3.102129e-05 -0.00019252628 0.00012272428 0.00016286587 -10.232098 0 1329800 -10.232098 -10.232098 9.8560173e-06 -0.00045365737 0.00017985551 0.00030336991 -10.232098 0 1329869 -10.232098 -10.232098 -1.1549834e-07 -9.1605242e-08 -1.9666889e-07 -5.822089e-08 -10.232098 0 Loop time of 10.6439 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2317315039 -10.2320979912 -10.2320979912 Force two-norm initial, final = 0.0788734 2.80192e-08 Force max component initial, final = 0.0760502 5.65637e-09 Final line search alpha, max atom move = 0.5 2.82819e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.63 Neigh | 0.026154 | 0.026154 | 0.026154 | 0.0 | 0.25 Comm | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.57 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139166 ave 139166 max 139166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139166 Ave neighs/atom = 1199.71 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 : 1329869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329869 -10.227936 -10.227936 8.1944524 -3.055508 2.8107095 24.828156 -10.227936 0 1329900 -10.228186 -10.228186 0.13243394 -0.47450747 0.078110678 0.79369863 -10.228186 0 1330000 -10.228202 -10.228202 -0.44909891 -0.52435201 -0.39676222 -0.42618251 -10.228202 0 1330100 -10.228204 -10.228204 -0.15160879 -0.35178662 -0.12102374 0.017983995 -10.228204 0 1330200 -10.228204 -10.228204 0.028124949 0.015990715 -0.060277433 0.12866157 -10.228204 0 1330300 -10.228204 -10.228204 0.0016256796 -0.0018834312 -0.0094618528 0.016222323 -10.228204 0 1330400 -10.228204 -10.228204 3.8306786e-05 0.00030424733 -6.6278897e-05 -0.00012304808 -10.228204 0 1330418 -10.228204 -10.228204 4.7784993e-05 -2.4609745e-05 9.7622704e-05 7.034202e-05 -10.228204 0 Loop time of 8.28988 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2279359907 -10.2282041715 -10.2282041715 Force two-norm initial, final = 0.0673665 4.74052e-07 Force max component initial, final = 0.0650154 2.55708e-07 Final line search alpha, max atom move = 1 2.55708e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.088 | 8.088 | 8.088 | 0.0 | 97.56 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.31 Comm | 0.047001 | 0.047001 | 0.047001 | 0.0 | 0.57 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.01 Other | | 0.1282 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139117 ave 139117 max 139117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139117 Ave neighs/atom = 1199.28 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 : 1330418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330418 -10.224915 -10.224915 6.5383323 -2.5104687 2.1948091 19.930657 -10.224915 0 1330500 -10.225087 -10.225087 -0.17826995 -0.37133145 -0.10611169 -0.057366705 -10.225087 0 1330600 -10.225088 -10.225088 0.13471337 0.076795954 0.22936226 0.097981884 -10.225088 0 1330700 -10.225089 -10.225089 -0.064725623 -0.14738383 -0.18867844 0.14188541 -10.225089 0 1330800 -10.22509 -10.22509 0.26215277 0.18308708 0.3702094 0.23316184 -10.22509 0 1330900 -10.22509 -10.22509 -0.00042388482 0.0011175396 -0.0044679673 0.0020787733 -10.22509 0 1331000 -10.22509 -10.22509 -0.00038522127 0.0011506618 -0.0012778623 -0.0010284633 -10.22509 0 1331100 -10.22509 -10.22509 0.00036397675 0.0011031731 -0.00087338488 0.00086214207 -10.22509 0 1331200 -10.22509 -10.22509 0.00030647518 -0.00024342266 -0.00062888863 0.0017917368 -10.22509 0 1331300 -10.22509 -10.22509 0.00075062327 0.00044059228 0.00087710314 0.00093417439 -10.22509 0 1331400 -10.22509 -10.22509 5.5078875e-05 0.00016921158 5.8037607e-05 -6.2012565e-05 -10.22509 0 1331475 -10.22509 -10.22509 -1.5130673e-09 -4.9830748e-07 2.6292274e-07 2.3084554e-07 -10.22509 0 Loop time of 15.9097 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2249154819 -10.225089639 -10.225089639 Force two-norm initial, final = 0.0540772 2.57194e-08 Force max component initial, final = 0.0522072 5.25924e-09 Final line search alpha, max atom move = 0.5 2.62962e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 97.72 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 0.16 Comm | 0.088411 | 0.088411 | 0.088411 | 0.0 | 0.56 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2476 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139117 ave 139117 max 139117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139117 Ave neighs/atom = 1199.28 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 : 1331475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331475 -10.222689 -10.222689 4.8222556 -1.8503516 1.5928664 14.724252 -10.222689 0 1331500 -10.222772 -10.222772 -0.74922851 -1.7858189 -0.59132679 0.12946014 -10.222772 0 1331600 -10.222783 -10.222783 -0.059444447 -0.73675233 -0.014494794 0.57291378 -10.222783 0 1331700 -10.222785 -10.222785 -0.0019652937 -0.27417907 -0.086571444 0.35485463 -10.222785 0 1331800 -10.222785 -10.222785 0.0056187833 -0.022872833 -0.0075901232 0.047319306 -10.222785 0 1331900 -10.222785 -10.222785 -0.047928977 -0.069692915 -0.02888058 -0.045213435 -10.222785 0 1332000 -10.222785 -10.222785 0.0020162647 0.0050766409 0.0011606068 -0.00018845348 -10.222785 0 1332100 -10.222785 -10.222785 -9.0541661e-06 -0.00045594137 8.224325e-05 0.00034653562 -10.222785 0 1332200 -10.222785 -10.222785 -6.2566665e-06 1.0590323e-05 -1.2829614e-05 -1.6530709e-05 -10.222785 0 1332300 -10.222785 -10.222785 -0.00011852923 -0.00018444446 1.5412182e-05 -0.00018655541 -10.222785 0 1332400 -10.222785 -10.222785 -4.852689e-05 -6.864528e-05 -2.4616331e-05 -5.2319059e-05 -10.222785 0 1332500 -10.222785 -10.222785 -2.429848e-06 3.6101849e-07 -7.8190393e-06 1.6847675e-07 -10.222785 0 1332542 -10.222785 -10.222785 -5.2348042e-07 -8.3255937e-07 -1.0209254e-06 2.830435e-07 -10.222785 0 Loop time of 16.0396 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2226888057 -10.2227853645 -10.2227853645 Force two-norm initial, final = 0.0399453 7.63525e-09 Force max component initial, final = 0.0385793 2.67542e-09 Final line search alpha, max atom move = 0.5 1.33771e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 97.82 Neigh | 0.011117 | 0.011117 | 0.011117 | 0.0 | 0.07 Comm | 0.088549 | 0.088549 | 0.088549 | 0.0 | 0.55 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.01 Other | | 0.2493 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 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 : 1332542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332542 -10.221256 -10.221256 3.062621 -1.2351475 1.0000085 9.4230019 -10.221256 0 1332600 -10.221296 -10.221296 -0.6543737 -1.366667 -0.031145905 -0.56530821 -10.221296 0 1332700 -10.221297 -10.221297 -0.12418796 0.0033036091 -0.2128621 -0.16300538 -10.221297 0 1332800 -10.221297 -10.221297 -0.046586501 -0.092233006 -0.02713007 -0.020396427 -10.221297 0 1332900 -10.221297 -10.221297 -0.0007182491 0.0011214298 -0.0013600467 -0.0019161304 -10.221297 0 1333000 -10.221297 -10.221297 0.00026324689 -0.00053529119 0.001495023 -0.00016999116 -10.221297 0 1333100 -10.221297 -10.221297 -3.6096458e-05 7.6044628e-05 -0.00016246059 -2.1873416e-05 -10.221297 0 1333200 -10.221297 -10.221297 -4.6910146e-07 -2.3508731e-06 1.7708329e-06 -8.2726424e-07 -10.221297 0 1333300 -10.221297 -10.221297 1.5629318e-07 1.0950214e-07 5.6188997e-07 -2.0251257e-07 -10.221297 0 1333377 -10.221297 -10.221297 4.4187913e-09 7.132297e-09 4.9173451e-09 1.2067317e-09 -10.221297 0 Loop time of 12.5417 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2212563567 -10.2212972482 -10.2212972482 Force two-norm initial, final = 0.0255866 2.82017e-11 Force max component initial, final = 0.0246942 1.86938e-11 Final line search alpha, max atom move = 0.5 9.34688e-12 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.257 | 12.257 | 12.257 | 0.0 | 97.73 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.15 Comm | 0.070005 | 0.070005 | 0.070005 | 0.0 | 0.56 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Other | | 0.1955 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139115 ave 139115 max 139115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139115 Ave neighs/atom = 1199.27 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 : 1333377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333377 -10.220614 -10.220614 1.3794684 -0.54053208 0.43808767 4.2408496 -10.220614 0 1333400 -10.220622 -10.220622 0.046296899 0.058382808 0.023610268 0.056897621 -10.220622 0 1333500 -10.220623 -10.220623 -0.1383732 -0.17848523 -0.16270132 -0.073933043 -10.220623 0 1333600 -10.220623 -10.220623 0.0093811869 0.0043380318 0.026547179 -0.0027416498 -10.220623 0 1333700 -10.220623 -10.220623 0.00041755236 0.0018717218 -0.0063104683 0.0056914036 -10.220623 0 1333800 -10.220623 -10.220623 -0.00014831542 -0.00018082164 -0.00023836996 -2.5754682e-05 -10.220623 0 1333900 -10.220623 -10.220623 -2.2697162e-05 2.7614422e-05 -1.8388377e-05 -7.7317531e-05 -10.220623 0 1334000 -10.220623 -10.220623 2.1435671e-06 7.9382673e-07 8.8862696e-06 -3.2493949e-06 -10.220623 0 1334086 -10.220623 -10.220623 6.0346722e-11 2.2084194e-09 1.0317922e-09 -3.0591715e-09 -10.220623 0 Loop time of 10.6515 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.22061396 -10.2206231102 -10.2206231102 Force two-norm initial, final = 0.0115285 4.04798e-11 Force max component initial, final = 0.0111151 8.01796e-12 Final line search alpha, max atom move = 0.5 4.00898e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 97.81 Neigh | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 0.07 Comm | 0.058973 | 0.058973 | 0.058973 | 0.0 | 0.55 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.01 Other | | 0.1662 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334086 -10.220759 -10.220759 -0.26001804 0.1450048 -0.079463966 -0.84559496 -10.220759 0 1334100 -10.22076 -10.22076 -0.029585866 0.038652571 -0.071010987 -0.056399183 -10.22076 0 1334200 -10.220761 -10.220761 -0.0049015743 -0.011563641 0.0013511904 -0.004492272 -10.220761 0 1334300 -10.220761 -10.220761 -6.2549188e-05 -0.00010800503 -9.1046953e-05 1.1404417e-05 -10.220761 0 1334309 -10.220761 -10.220761 6.333029e-05 0.00011042272 4.6415412e-05 3.3152734e-05 -10.220761 0 Loop time of 3.3625 on 1 procs for 223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2207592614 -10.2207605182 -10.2207605182 Force two-norm initial, final = 0.00243099 4.8255e-07 Force max component initial, final = 0.0022164 2.89427e-07 Final line search alpha, max atom move = 1 2.89427e-07 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2915 | 3.2915 | 3.2915 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Other | | 0.0521 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334309 -10.221693 -10.221693 -1.8673789 0.78067121 -0.58890346 -5.7939044 -10.221693 0 1334400 -10.22171 -10.22171 -0.20033923 -0.28456168 -0.055924581 -0.26053142 -10.22171 0 1334500 -10.22171 -10.22171 -0.040904034 -0.049609813 -0.055830033 -0.017272255 -10.22171 0 1334600 -10.22171 -10.22171 -0.015500992 -0.011791328 -0.03285031 -0.001861339 -10.22171 0 1334700 -10.22171 -10.22171 -0.0095716098 -0.011520567 -0.0082453448 -0.0089489177 -10.22171 0 1334800 -10.22171 -10.22171 0.006909435 0.003893607 0.002408128 0.01442657 -10.22171 0 1334900 -10.22171 -10.22171 -0.0010553201 0.0054257844 -0.0066049467 -0.0019867979 -10.22171 0 1335000 -10.22171 -10.22171 -0.000515227 -0.00098356931 -5.6462393e-05 -0.00050564931 -10.22171 0 1335020 -10.22171 -10.22171 8.6886467e-08 1.6255253e-06 -2.0703136e-06 7.0544776e-07 -10.22171 0 Loop time of 10.6806 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2216933987 -10.2217101637 -10.2217101637 Force two-norm initial, final = 0.015741 2.35896e-07 Force max component initial, final = 0.0151863 5.44309e-08 Final line search alpha, max atom move = 0.5 2.72155e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.80 Neigh | 0.0073781 | 0.0073781 | 0.0073781 | 0.0 | 0.07 Comm | 0.059259 | 0.059259 | 0.059259 | 0.0 | 0.55 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Other | | 0.1669 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 1199.17 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335020 -10.22342 -10.22342 -3.4290749 1.3900082 -1.1001537 -10.577079 -10.22342 0 1335100 -10.223475 -10.223475 0.47338889 0.045618016 1.1084647 0.26608395 -10.223475 0 1335200 -10.223475 -10.223475 0.0066993038 -0.013617864 0.068872727 -0.035156952 -10.223475 0 1335300 -10.223475 -10.223475 0.00031110316 0.0011570403 -0.016495853 0.016272122 -10.223475 0 1335400 -10.223475 -10.223475 0.0040009887 0.0012667392 0.0072294871 0.0035067398 -10.223475 0 1335500 -10.223475 -10.223475 -0.00031990942 -0.00098927412 0.00025912207 -0.00022957621 -10.223475 0 1335600 -10.223475 -10.223475 3.0304863e-05 -1.9387932e-05 6.0646694e-05 4.9655826e-05 -10.223475 0 1335700 -10.223475 -10.223475 3.725038e-06 7.3975252e-06 -1.7876216e-07 3.9563509e-06 -10.223475 0 1335723 -10.223475 -10.223475 -2.6773628e-06 -4.9017293e-06 -6.2126444e-07 -2.5090946e-06 -10.223475 0 Loop time of 10.56 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 = -10.2234204016 -10.2234751702 -10.2234751702 Force two-norm initial, final = 0.0287076 2.36123e-08 Force max component initial, final = 0.0277212 1.28446e-08 Final line search alpha, max atom move = 1 1.28446e-08 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 97.70 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.17 Comm | 0.059751 | 0.059751 | 0.059751 | 0.0 | 0.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Other | | 0.1641 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 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 : 1335723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335723 -10.225942 -10.225942 -4.9457626 1.9146681 -1.6112412 -15.140715 -10.225942 0 1335800 -10.22605 -10.22605 0.02352354 0.6528144 -0.038287123 -0.54395666 -10.22605 0 1335900 -10.226053 -10.226053 -0.11823386 0.055244575 -0.079714992 -0.33023116 -10.226053 0 1336000 -10.226054 -10.226054 0.22831601 0.17025552 0.25675887 0.25793364 -10.226054 0 1336100 -10.226056 -10.226056 -0.16289666 -0.31000246 -0.56638114 0.38769361 -10.226056 0 1336200 -10.226056 -10.226056 -0.092716103 -0.070363991 -0.11933578 -0.088448534 -10.226056 0 1336300 -10.226056 -10.226056 0.026818943 0.03119171 0.062860189 -0.01359507 -10.226056 0 1336400 -10.226056 -10.226056 -0.0078853541 -0.0073086191 -0.01123896 -0.0051084831 -10.226056 0 1336500 -10.226056 -10.226056 0.00030124129 0.00024983792 0.00025003327 0.00040385269 -10.226056 0 1336600 -10.226056 -10.226056 1.0278473e-05 4.2539466e-05 3.7644699e-05 -4.9348747e-05 -10.226056 0 1336700 -10.226056 -10.226056 -2.7520054e-07 -4.4049189e-08 -7.6427125e-08 -7.0512531e-07 -10.226056 0 1336800 -10.226056 -10.226056 -3.6100247e-09 1.8953879e-09 -1.0686348e-08 -2.0391141e-09 -10.226056 0 1336863 -10.226056 -10.226056 1.2363952e-09 2.4579263e-09 2.2279914e-10 1.02846e-09 -10.226056 0 Loop time of 17.1363 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2259423911 -10.2260559571 -10.2260559571 Force two-norm initial, final = 0.0410728 7.17501e-12 Force max component initial, final = 0.0396759 6.43936e-12 Final line search alpha, max atom move = 1 6.43936e-12 Iterations, force evaluations = 1140 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 97.77 Neigh | 0.018479 | 0.018479 | 0.018479 | 0.0 | 0.11 Comm | 0.095392 | 0.095392 | 0.095392 | 0.0 | 0.56 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.01 Other | | 0.2667 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 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 : 1336863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336863 -10.22925 -10.22925 -6.3568408 2.4230751 -2.1102747 -19.383323 -10.22925 0 1336900 -10.229428 -10.229428 -0.38036688 0.06513822 -0.3446248 -0.86161408 -10.229428 0 1337000 -10.229439 -10.229439 -0.28725361 -0.095797911 -0.10943836 -0.65652455 -10.229439 0 1337100 -10.22944 -10.22944 0.033834324 0.05622651 -0.01472978 0.06000624 -10.22944 0 1337200 -10.22944 -10.22944 0.041095123 0.037449659 0.027240548 0.058595161 -10.22944 0 1337300 -10.22944 -10.22944 -0.012694932 -0.043627081 -0.0078570454 0.01339933 -10.22944 0 1337400 -10.22944 -10.22944 -0.0042556282 -0.0014462525 -0.0047006851 -0.0066199469 -10.22944 0 1337500 -10.22944 -10.22944 0.00061516634 0.00019006715 0.0019845799 -0.00032914802 -10.22944 0 1337600 -10.22944 -10.22944 -4.65579e-05 -3.8422063e-05 6.3543993e-06 -0.00010760603 -10.22944 0 1337700 -10.22944 -10.22944 -1.8582141e-05 -1.3971728e-05 -4.8001666e-05 6.2269706e-06 -10.22944 0 1337800 -10.22944 -10.22944 5.4558317e-07 8.3673864e-07 -1.0593008e-06 1.8593117e-06 -10.22944 0 1337900 -10.22944 -10.22944 -6.5123178e-10 -3.6001309e-10 1.0033991e-09 -2.5970813e-09 -10.22944 0 1337929 -10.22944 -10.22944 4.0979824e-11 7.1314577e-11 1.8904609e-11 3.2720286e-11 -10.22944 0 Loop time of 16.0194 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2292504552 -10.2294401748 -10.2294401748 Force two-norm initial, final = 0.0525844 7.12078e-13 Force max component initial, final = 0.0507826 1.99404e-13 Final line search alpha, max atom move = 0.5 9.97022e-14 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 97.66 Neigh | 0.032899 | 0.032899 | 0.032899 | 0.0 | 0.21 Comm | 0.089292 | 0.089292 | 0.089292 | 0.0 | 0.56 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.01 Other | | 0.2506 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 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 : 1337929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337929 -10.233307 -10.233307 -7.6726016 2.7898826 -2.6044514 -23.203236 -10.233307 0 1338000 -10.233579 -10.233579 -0.12599888 -0.14577365 -0.010293598 -0.22192938 -10.233579 0 1338100 -10.233583 -10.233583 0.0087988444 -0.00036329848 0.050810925 -0.024051094 -10.233583 0 1338200 -10.233583 -10.233583 0.0083169641 -0.006514256 0.017872956 0.013592193 -10.233583 0 1338300 -10.233583 -10.233583 0.0092979587 0.018857284 0.0026042014 0.0064323906 -10.233583 0 1338400 -10.233583 -10.233583 -0.0027616112 -0.00068370449 -0.0054030509 -0.0021980783 -10.233583 0 1338462 -10.233583 -10.233583 0.00064524893 0.00035070988 0.00036257828 0.0012224586 -10.233583 0 Loop time of 8.04645 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2333069742 -10.2335832625 -10.2335832625 Force two-norm initial, final = 0.0629286 3.61189e-06 Force max component initial, final = 0.0607736 3.20192e-06 Final line search alpha, max atom move = 1 3.20192e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8448 | 7.8448 | 7.8448 | 0.0 | 97.49 Neigh | 0.029421 | 0.029421 | 0.029421 | 0.0 | 0.37 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 0.57 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Other | | 0.1258 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139247 ave 139247 max 139247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139247 Ave neighs/atom = 1200.41 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 : 1338462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338462 -10.238015 -10.238015 -8.7053757 3.1171246 -3.0525317 -26.18072 -10.238015 0 1338500 -10.238359 -10.238359 -2.6749507 -6.8625259 -0.27392364 -0.88840261 -10.238359 0 1338600 -10.238374 -10.238374 -0.066355208 -0.113392 -0.080368101 -0.0053055288 -10.238374 0 1338700 -10.238374 -10.238374 0.023814741 0.024844074 0.024066314 0.022533835 -10.238374 0 1338800 -10.238375 -10.238375 -0.0013181581 0.012197616 0.019403441 -0.035555531 -10.238375 0 1338900 -10.238375 -10.238375 -0.0014163078 -0.0065583306 -0.012876607 0.015186014 -10.238375 0 1339000 -10.238375 -10.238375 0.014261384 0.018585033 0.015470305 0.0087288145 -10.238375 0 1339100 -10.238375 -10.238375 -7.9179932e-05 -4.2354561e-05 1.7535189e-05 -0.00021272042 -10.238375 0 1339110 -10.238375 -10.238375 -7.2688945e-05 -0.00016378872 -9.6807057e-05 4.2528937e-05 -10.238375 0 Loop time of 9.76082 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 = -10.2380154439 -10.2383746184 -10.2383746184 Force two-norm initial, final = 0.071029 5.74938e-07 Force max component initial, final = 0.0685495 4.28654e-07 Final line search alpha, max atom move = 1 4.28654e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.511 | 9.511 | 9.511 | 0.0 | 97.44 Neigh | 0.042044 | 0.042044 | 0.042044 | 0.0 | 0.43 Comm | 0.055642 | 0.055642 | 0.055642 | 0.0 | 0.57 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.1512 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139280 ave 139280 max 139280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139280 Ave neighs/atom = 1200.69 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339110 -10.243172 -10.243172 -9.3114874 3.336523 -3.4321501 -27.838835 -10.243172 0 1339200 -10.243585 -10.243585 0.091664701 0.90681621 0.16601614 -0.79783825 -10.243585 0 1339300 -10.243586 -10.243586 -0.055921058 -0.075525724 0.0055978259 -0.097835275 -10.243586 0 1339400 -10.243586 -10.243586 -0.0040337283 -0.00024505339 -0.033247324 0.021391193 -10.243586 0 1339500 -10.243586 -10.243586 -0.001092592 -0.00043036275 -0.003178078 0.00033066469 -10.243586 0 1339600 -10.243586 -10.243586 -0.00014032034 0.00079435599 -0.0031809845 0.0019656675 -10.243586 0 1339700 -10.243586 -10.243586 1.7453816e-05 -1.5734134e-06 -2.2948745e-05 7.6883608e-05 -10.243586 0 1339800 -10.243586 -10.243586 1.0275894e-06 8.6836656e-07 2.8022957e-07 1.9341721e-06 -10.243586 0 1339816 -10.243586 -10.243586 9.9628133e-10 1.9571668e-09 -2.1077008e-08 2.2108685e-08 -10.243586 0 Loop time of 10.6709 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2431720228 -10.2435863438 -10.2435863438 Force two-norm initial, final = 0.0755964 2.29308e-09 Force max component initial, final = 0.0728639 6.33621e-10 Final line search alpha, max atom move = 0.5 3.1681e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 97.53 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 0.35 Comm | 0.060597 | 0.060597 | 0.060597 | 0.0 | 0.57 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139279 ave 139279 max 139279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139279 Ave neighs/atom = 1200.68 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 : 1339816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339816 -10.248397 -10.248397 -9.2526863 3.3810579 -3.6653896 -27.473727 -10.248397 0 1339900 -10.248803 -10.248803 0.45203277 0.060044382 1.1425354 0.15351852 -10.248803 0 1340000 -10.248805 -10.248805 -0.088215617 0.080762586 -0.27995584 -0.065453601 -10.248805 0 1340100 -10.248806 -10.248806 -0.081502914 0.020940611 -0.079244995 -0.18620436 -10.248806 0 1340200 -10.248806 -10.248806 -0.0091035689 -0.015015057 -0.032353484 0.020057834 -10.248806 0 1340300 -10.248806 -10.248806 -0.002090464 -0.0020331677 -0.0016857088 -0.0025525156 -10.248806 0 1340400 -10.248806 -10.248806 -0.0022451813 -0.0023297344 -0.0016750762 -0.0027307334 -10.248806 0 1340500 -10.248806 -10.248806 -0.00021678512 0.00010548596 0.00084158448 -0.0015974258 -10.248806 0 1340600 -10.248806 -10.248806 -0.0001945497 -2.4437979e-05 -0.00068470257 0.00012549145 -10.248806 0 1340700 -10.248806 -10.248806 -0.00011398975 1.5473839e-05 -0.00028166257 -7.5780529e-05 -10.248806 0 1340800 -10.248806 -10.248806 -2.3860775e-05 4.9314268e-05 -0.00016320907 4.2312481e-05 -10.248806 0 1340827 -10.248806 -10.248806 -0.00011064836 -0.00015036904 -0.00014339402 -3.8182015e-05 -10.248806 0 Loop time of 15.2032 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2483968723 -10.2488058199 -10.2488058199 Force two-norm initial, final = 0.0747237 5.55649e-07 Force max component initial, final = 0.0718803 3.9321e-07 Final line search alpha, max atom move = 1 3.9321e-07 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.833 | 14.833 | 14.833 | 0.0 | 97.56 Neigh | 0.045832 | 0.045832 | 0.045832 | 0.0 | 0.30 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.57 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.2369 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139213 ave 139213 max 139213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139213 Ave neighs/atom = 1200.11 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340827 -10.253066 -10.253066 -8.097568 3.2489666 -3.5927545 -23.948916 -10.253066 0 1340900 -10.253376 -10.253376 -1.7228469 -3.4486965 -0.32910255 -1.3907418 -10.253376 0 1341000 -10.25338 -10.25338 -0.072610814 0.003531106 -0.12706892 -0.094294626 -10.25338 0 1341100 -10.25338 -10.25338 0.030170545 -0.029178241 0.010069736 0.10962014 -10.25338 0 1341200 -10.25338 -10.25338 -0.032970016 -0.078703099 -0.031596289 0.011389339 -10.25338 0 1341300 -10.25338 -10.25338 4.8387738e-05 -0.0022760088 -0.0110067 0.013427872 -10.25338 0 1341400 -10.25338 -10.25338 0.0033589408 0.0034224741 0.003711913 0.0029424353 -10.25338 0 1341500 -10.25338 -10.25338 -0.00030506322 0.0051533158 -0.0011267799 -0.0049417255 -10.25338 0 1341559 -10.25338 -10.25338 2.3590743e-05 4.4950651e-05 -4.6705305e-05 7.2526883e-05 -10.25338 0 Loop time of 11.0128 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2530662242 -10.2533802037 -10.2533802037 Force two-norm initial, final = 0.0653881 7.07525e-07 Force max component initial, final = 0.0626347 1.89697e-07 Final line search alpha, max atom move = 0.5 9.48483e-08 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.745 | 10.745 | 10.745 | 0.0 | 97.57 Neigh | 0.032961 | 0.032961 | 0.032961 | 0.0 | 0.30 Comm | 0.06198 | 0.06198 | 0.06198 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.01 Other | | 0.1719 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139251 ave 139251 max 139251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139251 Ave neighs/atom = 1200.44 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341559 -10.256312 -10.256312 -5.5092863 2.8984181 -3.1227895 -16.303487 -10.256312 0 1341600 -10.256452 -10.256452 0.33727669 1.5798594 -0.50012946 -0.067899852 -10.256452 0 1341700 -10.256458 -10.256458 0.096096786 -0.29765056 0.013143512 0.57279741 -10.256458 0 1341800 -10.256459 -10.256459 -0.18222525 -0.11443718 -0.29203411 -0.14020445 -10.256459 0 1341900 -10.25646 -10.25646 0.10141235 0.16632798 -0.044497484 0.18240655 -10.25646 0 1342000 -10.25646 -10.25646 -0.00022728595 0.00082609324 -0.00048429749 -0.0010236536 -10.25646 0 1342100 -10.25646 -10.25646 0.0031438083 0.0074995795 0.0049668558 -0.0030350105 -10.25646 0 1342200 -10.25646 -10.25646 0.00172232 -0.00089922759 -0.00079633819 0.0068625258 -10.25646 0 1342300 -10.25646 -10.25646 0.0017070921 -0.0017074174 0.0038708909 0.0029578028 -10.25646 0 1342316 -10.25646 -10.25646 -0.00060983613 -0.00034540479 -0.00082749451 -0.00065660909 -10.25646 0 Loop time of 11.3776 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2563119272 -10.2564602629 -10.2564602629 Force two-norm initial, final = 0.0450985 3.08341e-06 Force max component initial, final = 0.0426258 2.16323e-06 Final line search alpha, max atom move = 1 2.16323e-06 Iterations, force evaluations = 757 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.114 | 11.114 | 11.114 | 0.0 | 97.69 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.19 Comm | 0.063632 | 0.063632 | 0.063632 | 0.0 | 0.56 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.1766 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139369 ave 139369 max 139369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139369 Ave neighs/atom = 1201.46 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 : 1342316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342316 -10.257234 -10.257234 -1.420319 2.3011914 -2.1892981 -4.3728505 -10.257234 0 1342400 -10.257251 -10.257251 -0.0085149046 -0.32915546 0.16903348 0.13457727 -10.257251 0 1342500 -10.257252 -10.257252 -0.033997531 -0.092174251 -0.09254064 0.082722297 -10.257252 0 1342600 -10.257252 -10.257252 0.078798953 0.13302197 0.058766173 0.044608716 -10.257252 0 1342700 -10.257253 -10.257253 -0.024625985 0.040978322 -0.10854298 -0.0063132926 -10.257253 0 1342800 -10.257253 -10.257253 0.003752311 -0.042535592 0.032976982 0.020815543 -10.257253 0 1342900 -10.257253 -10.257253 -0.0082799373 0.022357489 -0.033867502 -0.013329799 -10.257253 0 1343000 -10.257253 -10.257253 -0.021401906 -0.036587782 -0.01114642 -0.016471516 -10.257253 0 1343100 -10.257253 -10.257253 -0.00080910609 0.00020233554 -0.00097426044 -0.0016553934 -10.257253 0 1343200 -10.257253 -10.257253 -0.00016364935 -1.4459779e-05 -8.8374883e-05 -0.00038811339 -10.257253 0 1343300 -10.257253 -10.257253 -1.0310477e-05 4.3186531e-06 -2.5965657e-05 -9.2844274e-06 -10.257253 0 1343383 -10.257253 -10.257253 -3.3473795e-07 -5.1191211e-07 -5.5915362e-07 6.6851885e-08 -10.257253 0 Loop time of 16.0252 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2572340801 -10.2572525633 -10.2572525633 Force two-norm initial, final = 0.0145375 2.53777e-09 Force max component initial, final = 0.0114305 1.46162e-09 Final line search alpha, max atom move = 0.5 7.30812e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.675 | 15.675 | 15.675 | 0.0 | 97.82 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 0.07 Comm | 0.08814 | 0.08814 | 0.08814 | 0.0 | 0.55 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.01 Other | | 0.2494 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139356 ave 139356 max 139356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139356 Ave neighs/atom = 1201.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343383 -10.255365 -10.255365 3.5875255 1.438746 -0.86781868 10.191649 -10.255365 0 1343400 -10.255415 -10.255415 1.5662411 1.5848282 1.5754076 1.5384876 -10.255415 0 1343500 -10.255424 -10.255424 -0.04084504 -0.073567511 -0.082769667 0.033802059 -10.255424 0 1343600 -10.255424 -10.255424 0.035868871 0.012088818 0.069652877 0.025864918 -10.255424 0 1343700 -10.255425 -10.255425 -0.0025516935 -0.0037423124 -0.0012355547 -0.0026772132 -10.255425 0 1343800 -10.255425 -10.255425 -0.00027563797 -0.00079138587 0.00060902639 -0.00064455444 -10.255425 0 1343900 -10.255425 -10.255425 -0.00050599457 0.00016953217 -0.00095065604 -0.00073685985 -10.255425 0 1344000 -10.255425 -10.255425 0.00027509324 0.00046520205 0.00013030527 0.00022977239 -10.255425 0 1344100 -10.255425 -10.255425 -4.7159653e-05 -2.7892967e-05 -5.3713609e-05 -5.9872383e-05 -10.255425 0 1344200 -10.255425 -10.255425 -1.6994099e-05 -6.3480351e-05 2.628034e-05 -1.3782287e-05 -10.255425 0 1344264 -10.255425 -10.255425 1.3182264e-05 2.6912041e-05 -1.1846116e-05 2.4480866e-05 -10.255425 0 Loop time of 13.2125 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 = -10.2553649473 -10.2554245221 -10.2554245221 Force two-norm initial, final = 0.0277651 1.251e-07 Force max component initial, final = 0.0266394 7.03534e-08 Final line search alpha, max atom move = 1 7.03534e-08 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 97.79 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 0.09 Comm | 0.072907 | 0.072907 | 0.072907 | 0.0 | 0.55 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.01 Other | | 0.2056 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 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 : 1344264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344264 -10.25105 -10.25105 8.2290506 0.30698799 0.43057004 23.949594 -10.25105 0 1344300 -10.251308 -10.251308 -0.29985539 -0.15425217 -0.44094034 -0.30437366 -10.251308 0 1344400 -10.251322 -10.251322 -0.36005069 -0.25941955 -0.41145126 -0.40928126 -10.251322 0 1344500 -10.251323 -10.251323 -0.1523868 -0.087293237 -0.09680577 -0.2730614 -10.251323 0 1344600 -10.251324 -10.251324 -0.045888782 0.039216479 -0.13255489 -0.044327938 -10.251324 0 1344700 -10.251324 -10.251324 -0.010803076 0.010684203 -0.016146298 -0.026947133 -10.251324 0 1344800 -10.251324 -10.251324 -0.001865214 -0.0025537373 -0.00057610342 -0.0024658014 -10.251324 0 1344900 -10.251324 -10.251324 -7.6059154e-05 -0.00053257564 -2.8856801e-06 0.00030728385 -10.251324 0 1345000 -10.251324 -10.251324 7.2477924e-06 1.8405256e-05 -4.2137831e-06 7.5519047e-06 -10.251324 0 1345100 -10.251324 -10.251324 6.1770206e-07 -2.1916864e-05 -2.0341261e-05 4.4111231e-05 -10.251324 0 1345200 -10.251324 -10.251324 2.5193575e-06 2.8387055e-06 -5.4467195e-07 5.264039e-06 -10.251324 0 1345300 -10.251324 -10.251324 1.8949443e-07 1.9827646e-07 2.6698572e-07 1.032211e-07 -10.251324 0 1345326 -10.251324 -10.251324 1.1017989e-09 -6.9646747e-08 5.115189e-08 2.1800254e-08 -10.251324 0 Loop time of 15.9333 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2510496588 -10.251324014 -10.251324014 Force two-norm initial, final = 0.0642083 4.48935e-10 Force max component initial, final = 0.0626082 1.82135e-10 Final line search alpha, max atom move = 0.5 9.10677e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 97.72 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.16 Comm | 0.088772 | 0.088772 | 0.088772 | 0.0 | 0.56 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.01 Other | | 0.2479 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139226 ave 139226 max 139226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139226 Ave neighs/atom = 1200.22 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 : 1345326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345326 -10.245246 -10.245246 11.498807 -0.78817187 1.4428052 33.841787 -10.245246 0 1345400 -10.245749 -10.245749 0.74249328 1.5078145 -0.51508325 1.2347486 -10.245749 0 1345500 -10.245759 -10.245759 -0.42965811 -0.24390844 -0.22491688 -0.82014901 -10.245759 0 1345600 -10.245761 -10.245761 -0.032675755 -0.023893346 -0.05341327 -0.020720648 -10.245761 0 1345700 -10.245761 -10.245761 -0.009309069 -0.0075675225 -0.0068249744 -0.01353471 -10.245761 0 1345800 -10.245761 -10.245761 0.0072006903 0.0034176985 0.0021553391 0.016029033 -10.245761 0 1345900 -10.245761 -10.245761 -6.4849442e-05 -8.2269296e-06 1.0077464e-05 -0.00019639886 -10.245761 0 1346000 -10.245761 -10.245761 2.8093037e-07 -2.4833258e-07 -4.0028493e-07 1.4914086e-06 -10.245761 0 1346100 -10.245761 -10.245761 1.2112156e-07 -3.3467269e-08 1.045987e-07 2.9223326e-07 -10.245761 0 1346200 -10.245761 -10.245761 1.3967116e-07 1.8250792e-07 1.0941665e-07 1.270889e-07 -10.245761 0 1346300 -10.245761 -10.245761 -2.3358159e-10 4.3694342e-10 1.0195577e-10 -1.2396439e-09 -10.245761 0 1346385 -10.245761 -10.245761 -2.8230525e-11 -4.1178273e-11 -5.5112041e-12 -3.8002098e-11 -10.245761 0 Loop time of 15.8974 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2452461144 -10.245760791 -10.245760791 Force two-norm initial, final = 0.0907609 1.68704e-13 Force max component initial, final = 0.0884929 1.07733e-13 Final line search alpha, max atom move = 1 1.07733e-13 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 97.74 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.14 Comm | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.56 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.01 Other | | 0.2474 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139132 ave 139132 max 139132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139132 Ave neighs/atom = 1199.41 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 : 1346385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346385 -10.238947 -10.238947 12.995688 -1.7688763 2.0068144 38.749127 -10.238947 0 1346400 -10.239492 -10.239492 -0.27876584 -8.2789932 11.454991 -4.0122951 -10.239492 0 1346500 -10.239594 -10.239594 0.53551813 -0.26098164 0.62720978 1.2403263 -10.239594 0 1346600 -10.239596 -10.239596 -0.00064876168 -0.0057904834 -0.084628174 0.088472372 -10.239596 0 1346700 -10.239596 -10.239596 -0.057978721 -0.036014232 -0.13383781 -0.0040841241 -10.239596 0 1346800 -10.239596 -10.239596 0.048626337 0.004932079 0.063324982 0.077621949 -10.239596 0 1346900 -10.239596 -10.239596 0.0069670054 -0.020442536 0.015813393 0.025530159 -10.239596 0 1347000 -10.239596 -10.239596 0.0018784227 -0.0035241724 0.0037824603 0.0053769801 -10.239596 0 1347100 -10.239596 -10.239596 -5.7265957e-05 0.00089296593 -0.00027925666 -0.00078550714 -10.239596 0 1347117 -10.239596 -10.239596 -4.8805535e-06 -1.7557868e-05 2.7029626e-05 -2.4113418e-05 -10.239596 0 Loop time of 10.977 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2389466839 -10.2395961006 -10.2395961006 Force two-norm initial, final = 0.104016 2.25398e-07 Force max component initial, final = 0.101365 7.0735e-08 Final line search alpha, max atom move = 0.5 3.53675e-08 Iterations, force evaluations = 732 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 97.61 Neigh | 0.029487 | 0.029487 | 0.029487 | 0.0 | 0.27 Comm | 0.061681 | 0.061681 | 0.061681 | 0.0 | 0.56 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.1703 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139016 ave 139016 max 139016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139016 Ave neighs/atom = 1198.41 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 : 1347117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347117 -10.23283 -10.23283 13.050161 -2.4123092 2.1977488 39.365045 -10.23283 0 1347200 -10.233482 -10.233482 -0.232408 -0.18630887 -0.2407295 -0.27018562 -10.233482 0 1347300 -10.233486 -10.233486 0.021714695 0.084141925 0.0078896165 -0.026887457 -10.233486 0 1347400 -10.233486 -10.233486 0.0013449827 -0.0020250094 0.014502867 -0.0084429099 -10.233486 0 1347500 -10.233486 -10.233486 0.0014586243 0.011182719 -0.0048418101 -0.0019650364 -10.233486 0 1347600 -10.233486 -10.233486 0.00048515874 -0.0033234468 0.00064939886 0.0041295242 -10.233486 0 1347700 -10.233486 -10.233486 -0.00031429317 0.00059282701 -0.00075910862 -0.00077659791 -10.233486 0 1347800 -10.233486 -10.233486 9.565185e-05 -7.4704805e-05 0.00018172591 0.00017993444 -10.233486 0 1347834 -10.233486 -10.233486 -1.8703846e-07 1.8531124e-07 -3.432654e-07 -4.0316121e-07 -10.233486 0 Loop time of 10.7888 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2328304545 -10.2334864065 -10.2334864065 Force two-norm initial, final = 0.105759 2.43298e-08 Force max component initial, final = 0.103023 4.9695e-09 Final line search alpha, max atom move = 0.5 2.48475e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 97.50 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 0.37 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 0.57 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138968 ave 138968 max 138968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138968 Ave neighs/atom = 1198 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 : 1347834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347834 -10.236221 -10.236221 -5.3978308 -1.1804273 1.1548394 -16.167904 -10.236221 0 1347900 -10.23635 -10.23635 -0.052066429 -0.04222978 0.17530074 -0.28927025 -10.23635 0 1348000 -10.236352 -10.236352 -0.12036395 -0.1236003 -0.11233474 -0.1251568 -10.236352 0 1348100 -10.236352 -10.236352 0.00090878526 0.00062992277 0.015271074 -0.013174641 -10.236352 0 1348186 -10.236352 -10.236352 -4.5417076e-05 -5.1709746e-05 -0.00012064963 3.6108148e-05 -10.236352 0 Loop time of 5.32528 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2362205146 -10.2363519541 -10.2363519541 Force two-norm initial, final = 0.0435063 7.91459e-07 Force max component initial, final = 0.0423331 3.15822e-07 Final line search alpha, max atom move = 1 3.15822e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1866 | 5.1866 | 5.1866 | 0.0 | 97.40 Neigh | 0.02567 | 0.02567 | 0.02567 | 0.0 | 0.48 Comm | 0.030592 | 0.030592 | 0.030592 | 0.0 | 0.57 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Other | | 0.08194 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138976 ave 138976 max 138976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138976 Ave neighs/atom = 1198.07 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 : 1348186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348186 -10.230228 -10.230228 11.889537 -3.0185403 2.6219402 36.065212 -10.230228 0 1348200 -10.230674 -10.230674 -2.2379552 -6.5069167 -0.21990467 0.012955825 -10.230674 0 1348300 -10.230778 -10.230778 0.037319952 0.034901641 0.049441426 0.027616789 -10.230778 0 1348400 -10.230778 -10.230778 0.073889042 0.15399648 0.0047164317 0.062954215 -10.230778 0 1348500 -10.230778 -10.230778 0.065745017 0.071430684 0.011714688 0.11408968 -10.230778 0 1348600 -10.230779 -10.230779 -0.030581703 -0.081638405 0.011489374 -0.021596078 -10.230779 0 1348700 -10.230779 -10.230779 -0.00026628571 2.4068751e-05 -0.00043361036 -0.00038931553 -10.230779 0 1348800 -10.230779 -10.230779 -1.7690679e-05 -7.4328229e-05 -2.5982647e-05 4.7238838e-05 -10.230779 0 1348844 -10.230779 -10.230779 -1.2431251e-05 -1.4787922e-05 -1.1375097e-06 -2.136832e-05 -10.230779 0 Loop time of 9.94095 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2302281001 -10.2307789597 -10.2307789597 Force two-norm initial, final = 0.0971373 7.68468e-08 Force max component initial, final = 0.0944098 5.59348e-08 Final line search alpha, max atom move = 1 5.59348e-08 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6902 | 9.6902 | 9.6902 | 0.0 | 97.48 Neigh | 0.040048 | 0.040048 | 0.040048 | 0.0 | 0.40 Comm | 0.056573 | 0.056573 | 0.056573 | 0.0 | 0.57 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.01 Other | | 0.1533 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139160 ave 139160 max 139160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139160 Ave neighs/atom = 1199.66 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 : 1348844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348844 -10.225371 -10.225371 10.613889 -3.0040375 2.3300169 32.515689 -10.225371 0 1348900 -10.2258 -10.2258 -0.32955702 -0.9698439 0.24321176 -0.26203892 -10.2258 0 1349000 -10.225817 -10.225817 0.24953776 -0.35989814 -0.015330912 1.1238423 -10.225817 0 1349100 -10.225817 -10.225817 0.032516527 -0.013443719 0.017219202 0.093774099 -10.225817 0 1349200 -10.225817 -10.225817 0.0010250542 -0.0026969723 -0.0017156855 0.0074878204 -10.225817 0 1349300 -10.225817 -10.225817 0.0069981394 0.0017620679 0.0094129337 0.0098194167 -10.225817 0 1349400 -10.225817 -10.225817 -0.0036095316 -0.0059577896 0.00086612453 -0.0057369296 -10.225817 0 1349500 -10.225817 -10.225817 0.00060529746 -0.00043301962 0.00078873914 0.0014601729 -10.225817 0 1349600 -10.225817 -10.225817 3.2284274e-06 -4.6663302e-05 -6.2349193e-05 0.00011869778 -10.225817 0 1349700 -10.225817 -10.225817 -1.3039666e-08 -1.7048895e-06 -8.4866069e-07 2.5144312e-06 -10.225817 0 1349800 -10.225817 -10.225817 -2.0099981e-10 -4.3303092e-09 -1.6075401e-09 5.3348499e-09 -10.225817 0 1349859 -10.225817 -10.225817 2.5214103e-09 4.9376281e-09 -3.9194083e-09 6.5460111e-09 -10.225817 0 Loop time of 15.2725 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2253706832 -10.2258174705 -10.2258174705 Force two-norm initial, final = 0.0876305 2.53368e-11 Force max component initial, final = 0.0851554 1.71429e-11 Final line search alpha, max atom move = 1 1.71429e-11 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 97.70 Neigh | 0.027297 | 0.027297 | 0.027297 | 0.0 | 0.18 Comm | 0.085324 | 0.085324 | 0.085324 | 0.0 | 0.56 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.2372 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138734 ave 138734 max 138734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138734 Ave neighs/atom = 1195.98 Neighbor list builds = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349859 -10.221271 -10.221271 9.0301712 -2.739988 1.9721471 27.858355 -10.221271 0 1349900 -10.221585 -10.221585 -0.21558974 -0.3196766 -0.80385755 0.47676492 -10.221585 0 1350000 -10.221599 -10.221599 0.097435542 0.15546298 0.087209964 0.049633678 -10.221599 0 1350100 -10.2216 -10.2216 0.027033763 0.01817432 -0.024667591 0.087594562 -10.2216 0 1350200 -10.2216 -10.2216 0.038776072 0.12178449 0.022240502 -0.027696781 -10.2216 0 1350300 -10.221601 -10.221601 -0.014723565 -0.015242521 -0.014359707 -0.014568466 -10.221601 0 1350400 -10.221601 -10.221601 -0.031390067 -0.029465382 -0.031427215 -0.033277603 -10.221601 0 1350500 -10.221601 -10.221601 -0.0078155491 -0.005781068 -0.0064956733 -0.011169906 -10.221601 0 1350600 -10.221601 -10.221601 0.00063054411 0.0016481703 -0.00039858392 0.00064204593 -10.221601 0 1350620 -10.221601 -10.221601 -6.2790545e-07 -1.8995557e-06 -3.3058906e-06 3.3217299e-06 -10.221601 0 Loop time of 11.4444 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2212710135 -10.2216005743 -10.2216005743 Force two-norm initial, final = 0.0751144 3.12322e-07 Force max component initial, final = 0.0729878 5.89056e-08 Final line search alpha, max atom move = 0.5 2.94528e-08 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 97.58 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 0.29 Comm | 0.064656 | 0.064656 | 0.064656 | 0.0 | 0.56 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.01 Other | | 0.1783 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139072 ave 139072 max 139072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139072 Ave neighs/atom = 1198.9 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 : 1350620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350620 -10.217959 -10.217959 7.315617 -2.3674946 1.5816078 22.732738 -10.217959 0 1350700 -10.218172 -10.218172 0.48438693 1.5519932 0.27231192 -0.37114436 -10.218172 0 1350800 -10.218179 -10.218179 -0.10384956 0.066519338 -0.29809789 -0.079970124 -10.218179 0 1350900 -10.218179 -10.218179 -0.17151625 -0.045506238 -0.22090179 -0.24814073 -10.218179 0 1351000 -10.21818 -10.21818 0.027868687 0.0077493718 0.0041868291 0.071669859 -10.21818 0 1351100 -10.21818 -10.21818 0.0037672723 -0.0038080275 -0.0010596582 0.016169503 -10.21818 0 1351200 -10.21818 -10.21818 0.0014087799 -0.002117438 -0.0049713709 0.011315149 -10.21818 0 1351300 -10.21818 -10.21818 -0.0019739791 -0.011522741 -0.0073548152 0.012955619 -10.21818 0 1351400 -10.21818 -10.21818 0.001468532 0.0017323925 0.00092431881 0.0017488847 -10.21818 0 1351500 -10.21818 -10.21818 4.7414117e-05 -9.3860336e-05 0.00020361138 3.2491309e-05 -10.21818 0 1351536 -10.21818 -10.21818 4.6579036e-05 5.9437651e-05 3.3603334e-05 4.6696124e-05 -10.21818 0 Loop time of 13.7866 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2179589555 -10.2181798732 -10.2181798732 Force two-norm initial, final = 0.0613198 3.05668e-07 Force max component initial, final = 0.0595801 1.55832e-07 Final line search alpha, max atom move = 1 1.55832e-07 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 97.73 Neigh | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.16 Comm | 0.076768 | 0.076768 | 0.076768 | 0.0 | 0.56 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.01 Other | | 0.2136 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 1199.52 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 : 1351536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351536 -10.215434 -10.215434 5.5590379 -1.8668068 1.1847922 17.359128 -10.215434 0 1351600 -10.215558 -10.215558 0.38480382 0.37433335 0.55995435 0.22012376 -10.215558 0 1351700 -10.215563 -10.215563 0.042693448 0.4565952 -0.26924008 -0.059274777 -10.215563 0 1351800 -10.215564 -10.215564 -0.13038696 -0.22206447 -0.17434203 0.0052456012 -10.215564 0 1351900 -10.215565 -10.215565 -0.020090496 -0.22141752 0.03146225 0.12968378 -10.215565 0 1352000 -10.215565 -10.215565 -0.0031993519 0.00090269681 0.00064489769 -0.01114565 -10.215565 0 1352100 -10.215565 -10.215565 -3.1197833e-05 6.0166646e-06 -1.0310325e-05 -8.9299838e-05 -10.215565 0 1352118 -10.215565 -10.215565 -3.21077e-05 -5.8015803e-05 -4.1915417e-05 3.6081213e-06 -10.215565 0 Loop time of 8.78458 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2154341231 -10.2155651202 -10.2155651202 Force two-norm initial, final = 0.0468422 2.16001e-07 Force max component initial, final = 0.0455099 1.52137e-07 Final line search alpha, max atom move = 1 1.52137e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5725 | 8.5725 | 8.5725 | 0.0 | 97.59 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.29 Comm | 0.049923 | 0.049923 | 0.049923 | 0.0 | 0.57 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.01 Other | | 0.1356 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352118 -10.213684 -10.213684 3.8282116 -1.3455882 0.81130264 12.01892 -10.213684 0 1352200 -10.213746 -10.213746 0.48452424 0.57397411 -0.069192817 0.94879142 -10.213746 0 1352300 -10.213748 -10.213748 -0.23652039 -0.28246493 0.12793295 -0.5550292 -10.213748 0 1352400 -10.213748 -10.213748 0.0881715 0.1181811 0.084045839 0.06228756 -10.213748 0 1352500 -10.213749 -10.213749 0.035254455 0.020863715 0.057658344 0.027241306 -10.213749 0 1352600 -10.213749 -10.213749 0.008029424 0.034913848 0.012649892 -0.023475469 -10.213749 0 1352700 -10.213749 -10.213749 0.006739606 0.0040503579 -0.015921756 0.032090216 -10.213749 0 1352800 -10.213749 -10.213749 0.0058921798 0.0037299037 0.0071483433 0.0067982925 -10.213749 0 1352900 -10.213749 -10.213749 -0.0043212135 -0.0075029347 -0.010905028 0.0054443219 -10.213749 0 1353000 -10.213749 -10.213749 -0.0028992792 -0.0012724152 -0.003340921 -0.0040845015 -10.213749 0 1353100 -10.213749 -10.213749 -0.00055102659 -0.00045413266 -0.00036075462 -0.00083819248 -10.213749 0 1353175 -10.213749 -10.213749 -2.2020156e-08 -3.9425119e-06 5.6734952e-07 3.3091019e-06 -10.213749 0 Loop time of 15.9314 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2136844215 -10.2137485804 -10.2137485804 Force two-norm initial, final = 0.0324508 9.37015e-08 Force max component initial, final = 0.0315169 1.97917e-08 Final line search alpha, max atom move = 0.5 9.89584e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.58 | 15.58 | 15.58 | 0.0 | 97.79 Neigh | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.09 Comm | 0.088106 | 0.088106 | 0.088106 | 0.0 | 0.55 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.247 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139062 ave 139062 max 139062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139062 Ave neighs/atom = 1198.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353175 -10.212697 -10.212697 2.1668984 -0.74022342 0.47102715 6.7698913 -10.212697 0 1353200 -10.212716 -10.212716 -0.023929503 0.029588459 0.021348206 -0.12272517 -10.212716 0 1353300 -10.212718 -10.212718 0.14773945 0.26586891 0.053518776 0.12383067 -10.212718 0 1353400 -10.212718 -10.212718 -0.015298942 -0.01525221 -0.0050172176 -0.025627398 -10.212718 0 1353500 -10.212718 -10.212718 0.00091110827 -0.00015523082 0.0049169457 -0.0020283901 -10.212718 0 1353597 -10.212718 -10.212718 0.00014387002 8.4647117e-05 9.9432935e-07 0.0003459686 -10.212718 0 Loop time of 6.36016 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.212696685 -10.2127180187 -10.2127180187 Force two-norm initial, final = 0.018288 1.11347e-06 Force max component initial, final = 0.0177554 9.07374e-07 Final line search alpha, max atom move = 1 9.07374e-07 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2143 | 6.2143 | 6.2143 | 0.0 | 97.71 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 0.17 Comm | 0.035461 | 0.035461 | 0.035461 | 0.0 | 0.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Other | | 0.09879 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139072 ave 139072 max 139072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139072 Ave neighs/atom = 1198.9 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 : 1353597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353597 -10.212463 -10.212463 0.50702664 -0.18553411 0.10004843 1.6065656 -10.212463 0 1353600 -10.212463 -10.212463 1.0575652 0.79092991 -0.7035201 3.0852857 -10.212463 0 1353700 -10.212465 -10.212465 -0.0084508248 -0.022444227 -0.0083256202 0.0054173727 -10.212465 0 1353800 -10.212465 -10.212465 -0.009420403 -0.0072104259 -0.023404275 0.0023534918 -10.212465 0 1353900 -10.212465 -10.212465 -0.00052002318 0.0052695656 -0.00068133645 -0.0061482986 -10.212465 0 1354000 -10.212465 -10.212465 0.0014122753 0.0014524392 0.0009722418 0.0018121449 -10.212465 0 1354100 -10.212465 -10.212465 0.0018570508 0.0052182126 -0.0023610706 0.0027140104 -10.212465 0 1354117 -10.212465 -10.212465 -0.0012105596 -0.00053382199 -0.0018919993 -0.0012058575 -10.212465 0 Loop time of 7.82105 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2124627751 -10.2124649089 -10.2124649089 Force two-norm initial, final = 0.00440855 6.27057e-06 Force max component initial, final = 0.00421395 4.96273e-06 Final line search alpha, max atom move = 1 4.96273e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6554 | 7.6554 | 7.6554 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.55 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.01 Other | | 0.122 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139019 ave 139019 max 139019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139019 Ave neighs/atom = 1198.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354117 -10.212981 -10.212981 -1.0287481 0.41803195 -0.20181734 -3.3024589 -10.212981 0 1354200 -10.212987 -10.212987 -0.021321941 -0.028364605 0.028386765 -0.063987983 -10.212987 0 1354300 -10.212987 -10.212987 -0.016549949 -0.00922552 -0.028098451 -0.012325876 -10.212987 0 1354400 -10.212987 -10.212987 -1.6209244e-05 0.00037680026 -0.00089398649 0.0004685585 -10.212987 0 1354472 -10.212987 -10.212987 -3.1909069e-08 -1.1785625e-08 -5.6238134e-07 4.7843976e-07 -10.212987 0 Loop time of 5.3471 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2129809075 -10.2129868928 -10.2129868928 Force two-norm initial, final = 0.00895898 1.58569e-07 Force max component initial, final = 0.00866239 3.57797e-08 Final line search alpha, max atom move = 0.5 1.78898e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2302 | 5.2302 | 5.2302 | 0.0 | 97.81 Neigh | 0.003768 | 0.003768 | 0.003768 | 0.0 | 0.07 Comm | 0.029471 | 0.029471 | 0.029471 | 0.0 | 0.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Other | | 0.0832 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354472 -10.214256 -10.214256 -2.6151446 0.9280279 -0.56932839 -8.2041332 -10.214256 0 1354500 -10.214286 -10.214286 0.47500684 1.3260466 2.3559001 -2.2569262 -10.214286 0 1354600 -10.214289 -10.214289 0.016183274 0.024729364 0.0087714125 0.015049046 -10.214289 0 1354700 -10.214289 -10.214289 0.0045360693 0.0017687435 0.0062746334 0.0055648309 -10.214289 0 1354800 -10.214289 -10.214289 0.00066513251 0.0010469351 0.00023745583 0.00071100656 -10.214289 0 1354827 -10.214289 -10.214289 -4.7747226e-07 1.1827146e-06 -3.6898009e-06 1.0746695e-06 -10.214289 0 Loop time of 5.37328 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2142562857 -10.2142886606 -10.2142886606 Force two-norm initial, final = 0.0221595 2.46909e-07 Force max component initial, final = 0.0215185 5.78953e-08 Final line search alpha, max atom move = 0.5 2.89476e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2485 | 5.2485 | 5.2485 | 0.0 | 97.68 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 0.21 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 0.56 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Other | | 0.08327 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139046 ave 139046 max 139046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139046 Ave neighs/atom = 1198.67 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354827 -10.2163 -10.2163 -4.1171471 1.4188509 -0.87211256 -12.898179 -10.2163 0 1354900 -10.21638 -10.21638 -0.18087801 -0.15434094 -0.20298154 -0.18531154 -10.21638 0 1355000 -10.216381 -10.216381 0.077857527 0.046997586 0.071529253 0.11504574 -10.216381 0 1355100 -10.216381 -10.216381 -0.028065653 0.0013235639 0.017667155 -0.10318768 -10.216381 0 1355200 -10.216381 -10.216381 0.0053014499 0.0050359785 0.0090959728 0.0017723984 -10.216381 0 1355300 -10.216381 -10.216381 -0.0015978479 0.00043202814 -0.001540809 -0.0036847629 -10.216381 0 1355400 -10.216381 -10.216381 -0.0011068228 -0.0020042896 -0.0028838854 0.0015677067 -10.216381 0 1355500 -10.216381 -10.216381 0.0015629455 0.00078765408 0.0015114234 0.002389759 -10.216381 0 1355600 -10.216381 -10.216381 0.00072929992 0.00019535212 0.0016817951 0.00031075253 -10.216381 0 1355700 -10.216381 -10.216381 0.00023676148 -0.00017161915 0.0006091844 0.00027271918 -10.216381 0 1355800 -10.216381 -10.216381 -0.00013077583 0.00041754491 -0.00072847577 -8.1396631e-05 -10.216381 0 1355834 -10.216381 -10.216381 0.0003708938 4.4607718e-05 0.00085806672 0.00021000695 -10.216381 0 Loop time of 15.1558 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.216300201 -10.2163806318 -10.2163806318 Force two-norm initial, final = 0.0348134 2.55198e-06 Force max component initial, final = 0.0338265 2.24997e-06 Final line search alpha, max atom move = 1 2.24997e-06 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 97.76 Neigh | 0.018616 | 0.018616 | 0.018616 | 0.0 | 0.12 Comm | 0.08452 | 0.08452 | 0.08452 | 0.0 | 0.56 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.2356 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139099 ave 139099 max 139099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139099 Ave neighs/atom = 1199.13 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 : 1355834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355834 -10.219125 -10.219125 -5.5739852 1.8682727 -1.1865795 -17.403649 -10.219125 0 1355900 -10.21927 -10.21927 0.10574618 0.11845815 0.065654574 0.13312583 -10.21927 0 1356000 -10.219272 -10.219272 0.092373446 0.11451485 0.12129831 0.041307173 -10.219272 0 1356100 -10.219273 -10.219273 0.081443074 0.056984357 0.030776528 0.15656834 -10.219273 0 1356200 -10.219274 -10.219274 0.26225792 0.29006953 0.23117813 0.26552609 -10.219274 0 1356300 -10.219274 -10.219274 0.036017191 0.1021914 0.047317901 -0.041457725 -10.219274 0 1356400 -10.219274 -10.219274 0.014261842 0.0041741254 0.032191431 0.00641997 -10.219274 0 1356500 -10.219274 -10.219274 0.0036243828 0.0042433367 0.0029381036 0.0036917082 -10.219274 0 1356600 -10.219274 -10.219274 5.726633e-06 1.1617824e-05 -8.7233292e-05 9.2795367e-05 -10.219274 0 1356700 -10.219274 -10.219274 0.00022214713 4.4154865e-05 0.00026779049 0.00035449604 -10.219274 0 1356800 -10.219274 -10.219274 4.9357812e-05 8.138606e-05 9.1920162e-05 -2.5232787e-05 -10.219274 0 1356900 -10.219274 -10.219274 3.5780783e-08 -2.4517494e-07 3.7107074e-07 -1.8553448e-08 -10.219274 0 1357000 -10.219274 -10.219274 -2.4238539e-08 -1.7067544e-08 -3.0700553e-08 -2.4947521e-08 -10.219274 0 1357100 -10.219274 -10.219274 -1.6206185e-11 -4.3109201e-11 -9.3032897e-11 8.7523544e-11 -10.219274 0 1357121 -10.219274 -10.219274 1.8561826e-11 1.5730878e-11 4.0590462e-11 -6.35861e-13 -10.219274 0 Loop time of 19.3512 on 1 procs for 1287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2191252367 -10.219274326 -10.219274326 Force two-norm initial, final = 0.0469612 3.87896e-13 Force max component initial, final = 0.0456339 1.16556e-13 Final line search alpha, max atom move = 1 1.16556e-13 Iterations, force evaluations = 1287 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 97.80 Neigh | 0.016716 | 0.016716 | 0.016716 | 0.0 | 0.09 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.55 Output | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.3005 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 1199.52 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357121 -10.222737 -10.222737 -7.0259055 2.1457772 -1.5077864 -21.715707 -10.222737 0 1357200 -10.222962 -10.222962 -0.68609912 -0.45588468 -0.45649135 -1.1459213 -10.222962 0 1357300 -10.222971 -10.222971 0.023731389 0.33711476 -0.50132017 0.23539958 -10.222971 0 1357400 -10.222972 -10.222972 0.093997293 0.17883207 -0.060324482 0.16348429 -10.222972 0 1357500 -10.222973 -10.222973 -0.0020441207 -0.14629312 0.026902263 0.11325849 -10.222973 0 1357600 -10.222973 -10.222973 -0.00402593 -0.0076408449 -0.0091542555 0.0047173104 -10.222973 0 1357700 -10.222973 -10.222973 -0.0021674068 -0.00013502436 -0.0011984908 -0.0051687054 -10.222973 0 1357800 -10.222973 -10.222973 -0.00066340452 -0.00081592901 0.00098249036 -0.0021567749 -10.222973 0 1357839 -10.222973 -10.222973 -6.626607e-05 1.4777647e-05 -0.00014689232 -6.6683536e-05 -10.222973 0 Loop time of 10.8565 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2227370672 -10.2229731517 -10.2229731517 Force two-norm initial, final = 0.0585467 7.94284e-07 Force max component initial, final = 0.0569261 3.84958e-07 Final line search alpha, max atom move = 0.5 1.92479e-07 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.20 Neigh | 0.071589 | 0.071589 | 0.071589 | 0.0 | 0.66 Comm | 0.063565 | 0.063565 | 0.063565 | 0.0 | 0.59 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.168 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 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 : 1357839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357839 -10.227121 -10.227121 -8.3271832 2.4068465 -1.7882166 -25.600179 -10.227121 0 1357900 -10.227445 -10.227445 -0.79325042 -3.6903913 0.51026268 0.80037733 -10.227445 0 1358000 -10.227453 -10.227453 0.036084725 0.22208774 0.029453269 -0.14328683 -10.227453 0 1358100 -10.227455 -10.227455 -0.061019274 0.28630785 0.14663375 -0.61599943 -10.227455 0 1358200 -10.227456 -10.227456 -0.29854817 -0.3234592 -0.48570236 -0.086482951 -10.227456 0 1358300 -10.227456 -10.227456 0.098036993 0.082217207 0.067124664 0.14476911 -10.227456 0 1358400 -10.227456 -10.227456 -0.022823853 -0.028659099 -0.043925385 0.0041129238 -10.227456 0 1358500 -10.227456 -10.227456 -0.00049157607 0.0027722551 0.001543426 -0.0057904093 -10.227456 0 1358547 -10.227456 -10.227456 9.3322589e-06 -7.9303718e-05 9.9165551e-06 9.738394e-05 -10.227456 0 Loop time of 10.7008 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2271213768 -10.2274563708 -10.2274563708 Force two-norm initial, final = 0.068991 1.54229e-06 Force max component initial, final = 0.0670876 3.16388e-07 Final line search alpha, max atom move = 1 3.16388e-07 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 97.58 Neigh | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.29 Comm | 0.060278 | 0.060278 | 0.060278 | 0.0 | 0.56 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1663 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139205 ave 139205 max 139205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139205 Ave neighs/atom = 1200.04 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 : 1358547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358547 -10.232215 -10.232215 -9.4609575 2.505911 -2.0583546 -28.830429 -10.232215 0 1358600 -10.23264 -10.23264 -0.052686478 -0.090088185 -0.25977747 0.19180622 -10.23264 0 1358700 -10.232649 -10.232649 -0.052978987 -0.017812002 -0.16657574 0.025450786 -10.232649 0 1358800 -10.232649 -10.232649 -0.040193298 0.021434897 -0.2290336 0.087018805 -10.232649 0 1358900 -10.232649 -10.232649 0.16029754 0.20561447 -0.15438675 0.4296649 -10.232649 0 1359000 -10.23265 -10.23265 -0.0001611684 0.0054924653 -0.00060178386 -0.0053741866 -10.23265 0 1359100 -10.23265 -10.23265 0.0052677598 0.0097771596 0.0026222807 0.0034038389 -10.23265 0 1359200 -10.23265 -10.23265 0.00090262505 -0.0022272542 0.0061123847 -0.0011772553 -10.23265 0 1359300 -10.23265 -10.23265 4.2231205e-05 6.680426e-05 8.7090651e-05 -2.7201294e-05 -10.23265 0 1359400 -10.23265 -10.23265 0.00013506668 0.00014225376 0.00012497501 0.00013797127 -10.23265 0 1359500 -10.23265 -10.23265 8.8194226e-05 7.5087736e-05 8.6851192e-05 0.00010264375 -10.23265 0 1359600 -10.23265 -10.23265 -2.2170136e-06 -1.8607932e-06 -2.0107822e-06 -2.7794655e-06 -10.23265 0 1359700 -10.23265 -10.23265 2.4039012e-07 1.1049625e-06 -4.1928872e-07 3.5496623e-08 -10.23265 0 1359718 -10.23265 -10.23265 1.0228642e-07 4.0197883e-07 1.2448816e-08 -1.0756837e-07 -10.23265 0 Loop time of 17.6514 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2322153537 -10.2326496047 -10.2326496047 Force two-norm initial, final = 0.0776591 1.25215e-09 Force max component initial, final = 0.0755246 1.0525e-09 Final line search alpha, max atom move = 1 1.0525e-09 Iterations, force evaluations = 1171 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.228 | 17.228 | 17.228 | 0.0 | 97.60 Neigh | 0.048177 | 0.048177 | 0.048177 | 0.0 | 0.27 Comm | 0.099286 | 0.099286 | 0.099286 | 0.0 | 0.56 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.2741 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138971 ave 138971 max 138971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138971 Ave neighs/atom = 1198.03 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 : 1359718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359718 -10.237867 -10.237867 -10.262916 2.4171005 -2.2076358 -30.998212 -10.237867 0 1359800 -10.238369 -10.238369 0.22924435 0.00016380605 0.88599092 -0.19842167 -10.238369 0 1359900 -10.238379 -10.238379 0.087769557 0.078680933 0.16872444 0.015903296 -10.238379 0 1360000 -10.238379 -10.238379 0.006773101 0.031878868 0.068219045 -0.07977861 -10.238379 0 1360100 -10.238379 -10.238379 4.6738695e-05 -0.0094980863 0.0021579691 0.0074803333 -10.238379 0 1360200 -10.238379 -10.238379 0.00026780237 -0.0035576082 0.00013395399 0.0042270613 -10.238379 0 1360300 -10.238379 -10.238379 0.00017316042 0.00021038029 -5.0260979e-05 0.00035936194 -10.238379 0 1360400 -10.238379 -10.238379 -7.9512005e-06 -5.8885535e-05 -1.4430941e-05 4.9462875e-05 -10.238379 0 1360425 -10.238379 -10.238379 -2.8574543e-08 7.5614194e-08 -1.5865171e-07 -2.686114e-09 -10.238379 0 Loop time of 10.7096 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2378674474 -10.2383791295 -10.2383791295 Force two-norm initial, final = 0.08344 9.92622e-09 Force max component initial, final = 0.0811694 2.12795e-09 Final line search alpha, max atom move = 0.5 1.06397e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 97.31 Neigh | 0.059312 | 0.059312 | 0.059312 | 0.0 | 0.55 Comm | 0.062017 | 0.062017 | 0.062017 | 0.0 | 0.58 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.1662 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139055 ave 139055 max 139055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139055 Ave neighs/atom = 1198.75 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 : 1360425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360425 -10.243772 -10.243772 -10.471907 2.1577587 -2.2292619 -31.344218 -10.243772 0 1360500 -10.244298 -10.244298 -1.9685373 -0.69255732 -3.278114 -1.9349406 -10.244298 0 1360600 -10.244304 -10.244304 0.13645115 0.11767616 0.083881911 0.20779536 -10.244304 0 1360700 -10.244304 -10.244304 0.078907611 0.10164214 0.042131791 0.092948899 -10.244304 0 1360800 -10.244305 -10.244305 0.021913282 0.10266555 -0.037466838 0.00054113835 -10.244305 0 1360900 -10.244305 -10.244305 0.0062978819 -0.0039469797 0.0093894702 0.013451155 -10.244305 0 1361000 -10.244305 -10.244305 0.0013836798 0.0002825092 -7.1504814e-07 0.0038692451 -10.244305 0 1361100 -10.244305 -10.244305 0.0010086481 -0.00028246492 0.00069170955 0.0026166996 -10.244305 0 1361200 -10.244305 -10.244305 -0.0091523067 -0.011166327 -0.0073998739 -0.0088907194 -10.244305 0 1361300 -10.244305 -10.244305 0.0036813876 0.001564289 0.0033879712 0.0060919025 -10.244305 0 1361400 -10.244305 -10.244305 -0.00027511418 0.00054073327 -0.0018845515 0.00051847568 -10.244305 0 1361500 -10.244305 -10.244305 3.0491428e-05 0.00028965733 -0.00022951509 3.133204e-05 -10.244305 0 1361600 -10.244305 -10.244305 -1.649903e-05 -2.1175238e-05 -1.2362246e-05 -1.5959604e-05 -10.244305 0 1361700 -10.244305 -10.244305 -3.7005838e-07 -1.8487501e-06 1.1514487e-06 -4.1287375e-07 -10.244305 0 1361785 -10.244305 -10.244305 -4.280634e-08 2.5885814e-08 4.3456858e-08 -1.9776169e-07 -10.244305 0 Loop time of 20.4788 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.24377184 -10.2443045324 -10.2443045324 Force two-norm initial, final = 0.0843261 5.35864e-10 Force max component initial, final = 0.0820389 5.17645e-10 Final line search alpha, max atom move = 1 5.17645e-10 Iterations, force evaluations = 1360 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 97.67 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.20 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.56 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.318 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 1361785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361785 -10.249393 -10.249393 -9.7897999 1.6395607 -2.0036003 -29.00536 -10.249393 0 1361800 -10.249783 -10.249783 0.88495956 2.2269077 1.1335756 -0.70560464 -10.249783 0 1361900 -10.249853 -10.249853 0.37525388 0.3136543 0.41465651 0.39745081 -10.249853 0 1362000 -10.249853 -10.249853 0.06734101 0.043026807 0.062938725 0.096057497 -10.249853 0 1362100 -10.249853 -10.249853 -0.013760069 -0.003088782 -0.064761932 0.026570509 -10.249853 0 1362200 -10.249853 -10.249853 0.019292509 0.0096965926 0.019716994 0.028463941 -10.249853 0 1362300 -10.249853 -10.249853 0.008558246 0.012300904 0.0045219652 0.0088518692 -10.249853 0 1362400 -10.249853 -10.249853 0.0023742704 0.0030746733 0.0010906169 0.0029575209 -10.249853 0 1362491 -10.249853 -10.249853 6.9702858e-09 3.2623871e-07 -1.1353432e-06 8.3001532e-07 -10.249853 0 Loop time of 10.6826 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2493931004 -10.2498534617 -10.2498534617 Force two-norm initial, final = 0.0779724 4.19686e-08 Force max component initial, final = 0.075884 9.78029e-09 Final line search alpha, max atom move = 0.5 4.89015e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 97.38 Neigh | 0.05168 | 0.05168 | 0.05168 | 0.0 | 0.48 Comm | 0.061737 | 0.061737 | 0.061737 | 0.0 | 0.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139180 ave 139180 max 139180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139180 Ave neighs/atom = 1199.83 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 : 1362491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362491 -10.253933 -10.253933 -7.7612478 0.90736214 -1.4120987 -22.779007 -10.253933 0 1362500 -10.254127 -10.254127 -1.8369971 -0.085553667 0.19666349 -5.622101 -10.254127 0 1362600 -10.254218 -10.254218 0.094549177 0.36948743 0.012940559 -0.098780458 -10.254218 0 1362700 -10.254218 -10.254218 0.074079361 0.014197263 0.28489777 -0.076856945 -10.254218 0 1362800 -10.254219 -10.254219 -0.0027774857 0.014421836 -0.051043868 0.028289575 -10.254219 0 1362900 -10.254219 -10.254219 -0.023549803 -0.0064938663 0.0057290298 -0.069884574 -10.254219 0 1363000 -10.254219 -10.254219 0.0032682479 0.002622823 0.0047145554 0.0024673653 -10.254219 0 1363044 -10.254219 -10.254219 0.00015207997 0.00053339446 -0.00074306519 0.00066591063 -10.254219 0 Loop time of 8.3778 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539325593 -10.2542188263 -10.2542188263 Force two-norm initial, final = 0.0611856 3.23996e-06 Force max component initial, final = 0.0595709 1.94275e-06 Final line search alpha, max atom move = 1 1.94275e-06 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1605 | 8.1605 | 8.1605 | 0.0 | 97.41 Neigh | 0.039163 | 0.039163 | 0.039163 | 0.0 | 0.47 Comm | 0.047763 | 0.047763 | 0.047763 | 0.0 | 0.57 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.01 Other | | 0.1296 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139347 ave 139347 max 139347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139347 Ave neighs/atom = 1201.27 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363044 -10.256451 -10.256451 -4.226045 -0.0030701357 -0.40580749 -12.269257 -10.256451 0 1363100 -10.256537 -10.256537 -0.83079771 0.97724612 -1.1233049 -2.3463343 -10.256537 0 1363200 -10.256539 -10.256539 0.10537482 0.15975163 0.06428512 0.092087726 -10.256539 0 1363300 -10.256539 -10.256539 0.02777047 0.13541886 0.02330704 -0.075414493 -10.256539 0 1363400 -10.256539 -10.256539 -7.1418836e-05 -0.009530846 0.010836681 -0.0015200917 -10.256539 0 1363500 -10.256539 -10.256539 0.0012120682 0.0019099218 0.0016811436 4.5139265e-05 -10.256539 0 1363600 -10.256539 -10.256539 0.0006272892 0.0015173496 0.001211166 -0.00084664801 -10.256539 0 1363639 -10.256539 -10.256539 3.2862315e-06 -2.3301418e-05 -1.8202975e-05 5.1363087e-05 -10.256539 0 Loop time of 8.98998 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2564513414 -10.2565386848 -10.2565386848 Force two-norm initial, final = 0.0329494 1.73174e-07 Force max component initial, final = 0.0320765 1.34288e-07 Final line search alpha, max atom move = 1 1.34288e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7816 | 8.7816 | 8.7816 | 0.0 | 97.68 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 0.21 Comm | 0.050182 | 0.050182 | 0.050182 | 0.0 | 0.56 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.01 Other | | 0.1389 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139396 ave 139396 max 139396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139396 Ave neighs/atom = 1201.69 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363639 -10.256273 -10.256273 0.46507787 -1.0093591 0.91370311 1.4908896 -10.256273 0 1363700 -10.256282 -10.256282 -0.20709124 -0.17377687 -0.18738896 -0.26010789 -10.256282 0 1363800 -10.256282 -10.256282 -0.078209415 -0.095889941 -0.091713052 -0.047025254 -10.256282 0 1363900 -10.256283 -10.256283 -0.028618054 -0.088718735 -0.073242334 0.076106906 -10.256283 0 1364000 -10.256283 -10.256283 -0.002962776 0.00187081 -0.0082737909 -0.0024853471 -10.256283 0 1364100 -10.256283 -10.256283 -0.0031046437 -0.0055171108 0.0012654081 -0.0050622285 -10.256283 0 1364200 -10.256283 -10.256283 -0.00034613554 -5.2097592e-05 -0.00057491533 -0.00041139371 -10.256283 0 1364274 -10.256283 -10.256283 -3.1164241e-05 -4.5116792e-05 1.8484749e-06 -5.0224407e-05 -10.256283 0 Loop time of 9.56511 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2562727681 -10.256282613 -10.256282613 Force two-norm initial, final = 0.00587572 3.37733e-07 Force max component initial, final = 0.00389714 1.31284e-07 Final line search alpha, max atom move = 1 1.31284e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.363 | 9.363 | 9.363 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 0.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.01 Other | | 0.1488 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139390 Ave neighs/atom = 1201.64 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364274 -10.253448 -10.253448 5.2900879 -1.9465149 2.2201334 15.596645 -10.253448 0 1364300 -10.253563 -10.253563 -1.0103553 -0.60715314 -1.4687206 -0.95519228 -10.253563 0 1364400 -10.253572 -10.253572 0.076734092 -0.047804337 0.16217342 0.11583319 -10.253572 0 1364500 -10.253573 -10.253573 0.030054462 0.056560209 -0.0025363605 0.036139538 -10.253573 0 1364600 -10.253573 -10.253573 0.0029279225 0.0098009856 -0.0026242377 0.0016070198 -10.253573 0 1364700 -10.253573 -10.253573 -0.0011517777 -0.00060959577 -0.0012316072 -0.0016141302 -10.253573 0 1364800 -10.253573 -10.253573 3.4128253e-05 -0.00072744995 -0.0012275044 0.0020573391 -10.253573 0 1364900 -10.253573 -10.253573 0.00017508426 0.00016812143 0.00023044728 0.00012668406 -10.253573 0 1364979 -10.253573 -10.253573 -2.9099181e-06 1.0708352e-05 -2.530749e-05 5.8693841e-06 -10.253573 0 Loop time of 10.6444 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2534483667 -10.2535725753 -10.2535725753 Force two-norm initial, final = 0.0425446 8.5411e-08 Force max component initial, final = 0.0407699 6.61624e-08 Final line search alpha, max atom move = 0.5 3.30812e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 97.68 Neigh | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.21 Comm | 0.059676 | 0.059676 | 0.059676 | 0.0 | 0.56 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1637 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 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 : 1364979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364979 -10.248771 -10.248771 8.9941471 -2.7720799 3.1656013 26.58892 -10.248771 0 1365000 -10.249061 -10.249061 0.42462758 0.1830922 0.78338846 0.30740208 -10.249061 0 1365100 -10.249101 -10.249101 -0.0068048296 0.092531716 -0.044668153 -0.068278051 -10.249101 0 1365200 -10.249101 -10.249101 0.10568262 0.17506329 0.14299198 -0.0010074104 -10.249101 0 1365300 -10.249101 -10.249101 0.00047967081 -0.0010778216 -0.00041076408 0.0029275981 -10.249101 0 1365400 -10.249101 -10.249101 -0.0011495189 0.00016896958 -0.002226512 -0.0013910144 -10.249101 0 1365406 -10.249101 -10.249101 0.00016240017 -0.00041354939 0.00070129447 0.00019945542 -10.249101 0 Loop time of 6.44471 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2487713762 -10.2491012369 -10.2491012369 Force two-norm initial, final = 0.072088 2.27595e-06 Force max component initial, final = 0.0695164 1.83395e-06 Final line search alpha, max atom move = 1 1.83395e-06 Iterations, force evaluations = 427 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2859 | 6.2859 | 6.2859 | 0.0 | 97.54 Neigh | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.35 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 0.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Other | | 0.09945 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139149 ave 139149 max 139149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139149 Ave neighs/atom = 1199.56 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 : 1365406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365406 -10.243259 -10.243259 11.069853 -3.2781246 3.6184057 32.869278 -10.243259 0 1365500 -10.243739 -10.243739 -0.069354468 -0.071397991 -0.062384867 -0.074280545 -10.243739 0 1365600 -10.24374 -10.24374 0.11688657 0.1808602 0.093600583 0.076198921 -10.24374 0 1365700 -10.24374 -10.24374 0.049647046 0.069232457 0.045921885 0.033786795 -10.24374 0 1365800 -10.24374 -10.24374 0.0042624172 -0.073574419 0.055110542 0.031251129 -10.24374 0 1365900 -10.24374 -10.24374 0.0093410621 0.012013116 0.011718692 0.0042913777 -10.24374 0 1366000 -10.24374 -10.24374 -0.0097246814 -0.00058194742 -0.018501194 -0.010090902 -10.24374 0 1366100 -10.24374 -10.24374 0.0012415979 0.0031702707 -0.00066293629 0.0012174593 -10.24374 0 1366200 -10.24374 -10.24374 -0.0017644993 0.00020744695 -0.001611454 -0.0038894907 -10.24374 0 1366300 -10.24374 -10.24374 0.00015126991 6.6334161e-06 0.00016819042 0.00027898588 -10.24374 0 1366315 -10.24374 -10.24374 -0.00019552702 -0.0001520297 -0.00025685787 -0.00017769349 -10.24374 0 Loop time of 13.742 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2432586782 -10.2437403378 -10.2437403378 Force two-norm initial, final = 0.0889619 9.99484e-07 Force max component initial, final = 0.0859629 6.71964e-07 Final line search alpha, max atom move = 1 6.71964e-07 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.417 | 13.417 | 13.417 | 0.0 | 97.64 Neigh | 0.033376 | 0.033376 | 0.033376 | 0.0 | 0.24 Comm | 0.077387 | 0.077387 | 0.077387 | 0.0 | 0.56 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Other | | 0.2127 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 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 : 1366315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366315 -10.237697 -10.237697 11.56238 -3.5351838 3.5989672 34.623356 -10.237697 0 1366400 -10.238214 -10.238214 -0.32420136 -0.28777043 -0.33769801 -0.34713564 -10.238214 0 1366500 -10.238218 -10.238218 -0.05296921 -0.08569657 -0.021643466 -0.051567595 -10.238218 0 1366600 -10.238218 -10.238218 0.0012210786 -0.0095407083 -0.0053082703 0.018512214 -10.238218 0 1366700 -10.238218 -10.238218 0.0018385527 -0.0035635809 0.018622578 -0.0095433386 -10.238218 0 1366800 -10.238218 -10.238218 -0.0011399284 0.0051463111 -0.0037596135 -0.0048064827 -10.238218 0 1366900 -10.238218 -10.238218 -0.0020816148 -0.0013648119 -0.0029873697 -0.0018926626 -10.238218 0 1367000 -10.238218 -10.238218 -0.0016390242 -0.002989231 0.00018354886 -0.0021113904 -10.238218 0 1367100 -10.238218 -10.238218 0.00025819215 1.8702011e-05 0.00022283559 0.00053303885 -10.238218 0 1367200 -10.238218 -10.238218 0.00019134878 0.00026238191 8.4263081e-05 0.00022740136 -10.238218 0 1367261 -10.238218 -10.238218 -7.1726252e-05 -3.0537891e-05 -0.00011156653 -7.3074337e-05 -10.238218 0 Loop time of 14.2718 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2376970453 -10.2382181745 -10.2382181745 Force two-norm initial, final = 0.0936597 3.72238e-07 Force max component initial, final = 0.090585 2.91991e-07 Final line search alpha, max atom move = 1 2.91991e-07 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.943 | 13.943 | 13.943 | 0.0 | 97.70 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 0.18 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 0.56 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.01 Other | | 0.2217 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139178 ave 139178 max 139178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139178 Ave neighs/atom = 1199.81 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 : 1367261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367261 -10.232547 -10.232547 10.981755 -3.4878297 3.3077043 33.12539 -10.232547 0 1367300 -10.233003 -10.233003 -1.6648311 -1.3845732 -1.7030247 -1.9068953 -10.233003 0 1367400 -10.233019 -10.233019 -0.2012176 -0.3165148 -0.1924574 -0.09468061 -10.233019 0 1367500 -10.233019 -10.233019 -0.0014089816 0.001819545 -0.0063727729 0.00032628315 -10.233019 0 1367600 -10.233019 -10.233019 -0.00068448135 -0.0012404645 -0.00037385421 -0.00043912535 -10.233019 0 1367700 -10.233019 -10.233019 4.0318817e-06 -0.00019339554 0.00013751714 6.797405e-05 -10.233019 0 1367800 -10.233019 -10.233019 -4.2424387e-05 -2.8203538e-05 -5.7387677e-05 -4.1681947e-05 -10.233019 0 1367900 -10.233019 -10.233019 -1.1702431e-06 1.157321e-06 -1.2925097e-06 -3.3755407e-06 -10.233019 0 1367966 -10.233019 -10.233019 -4.4840976e-08 -1.7132557e-07 -4.3042972e-07 4.6723236e-07 -10.233019 0 Loop time of 10.6305 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2325469521 -10.233018771 -10.233018771 Force two-norm initial, final = 0.0895928 1.83949e-09 Force max component initial, final = 0.0867015 1.22287e-09 Final line search alpha, max atom move = 0.5 6.11436e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 97.64 Neigh | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.24 Comm | 0.059556 | 0.059556 | 0.059556 | 0.0 | 0.56 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139122 ave 139122 max 139122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139122 Ave neighs/atom = 1199.33 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 : 1367966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367966 -10.228042 -10.228042 9.7171494 -3.2803906 2.8408278 29.591011 -10.228042 0 1368000 -10.228385 -10.228385 -1.4337787 -1.2383699 -1.8752192 -1.1877471 -10.228385 0 1368100 -10.228418 -10.228418 -0.18336836 -0.65376502 0.0030565923 0.10060335 -10.228418 0 1368200 -10.228418 -10.228418 -0.0027861631 0.00049995653 -0.010153889 0.0012954431 -10.228418 0 1368300 -10.228418 -10.228418 -0.00090363103 0.00015284701 -0.0010327155 -0.0018310246 -10.228418 0 1368400 -10.228418 -10.228418 2.3637666e-05 2.1895275e-05 2.8389282e-05 2.062844e-05 -10.228418 0 1368500 -10.228418 -10.228418 1.6530764e-05 -1.2875196e-05 4.2181266e-05 2.0286223e-05 -10.228418 0 1368600 -10.228418 -10.228418 1.3115535e-08 2.895005e-08 9.628733e-10 9.4336818e-09 -10.228418 0 1368677 -10.228418 -10.228418 7.197048e-10 4.1340002e-10 1.812746e-09 -6.703161e-11 -10.228418 0 Loop time of 10.8036 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2280420838 -10.2284184034 -10.2284184034 Force two-norm initial, final = 0.0800503 6.94977e-12 Force max component initial, final = 0.077482 4.74808e-12 Final line search alpha, max atom move = 0.5 2.37404e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.64 Neigh | 0.025746 | 0.025746 | 0.025746 | 0.0 | 0.24 Comm | 0.061025 | 0.061025 | 0.061025 | 0.0 | 0.56 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.01 Other | | 0.1667 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139147 ave 139147 max 139147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139147 Ave neighs/atom = 1199.54 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 : 1368677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368677 -10.224284 -10.224284 8.1840927 -2.8252526 2.3520462 25.025484 -10.224284 0 1368700 -10.224521 -10.224521 -0.70494053 -1.5473243 -0.43958658 -0.12791075 -10.224521 0 1368800 -10.224554 -10.224554 0.071568236 0.29481783 -0.062887041 -0.017226077 -10.224554 0 1368900 -10.224554 -10.224554 -0.070468097 -0.10486661 -0.07219696 -0.034340722 -10.224554 0 1369000 -10.224554 -10.224554 0.0061892143 0.0083179129 0.0054822233 0.0047675066 -10.224554 0 1369100 -10.224554 -10.224554 -0.0022509515 -0.0044028604 4.6707653e-05 -0.0023967017 -10.224554 0 1369200 -10.224554 -10.224554 6.8699598e-05 0.00012502673 -1.5367249e-05 9.6439312e-05 -10.224554 0 1369300 -10.224554 -10.224554 -5.8922626e-05 -9.5221351e-05 -2.230817e-05 -5.9238358e-05 -10.224554 0 1369383 -10.224554 -10.224554 -2.0114411e-08 -4.8656101e-08 -2.5585625e-08 1.3898492e-08 -10.224554 0 Loop time of 10.6466 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2242837099 -10.2245541995 -10.2245541995 Force two-norm initial, final = 0.0676998 1.02325e-08 Force max component initial, final = 0.0655517 2.15519e-09 Final line search alpha, max atom move = 0.5 1.0776e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.53 Neigh | 0.03685 | 0.03685 | 0.03685 | 0.0 | 0.35 Comm | 0.060409 | 0.060409 | 0.060409 | 0.0 | 0.57 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369383 -10.22131 -10.22131 6.4758015 -2.3404799 1.8239432 19.943941 -10.22131 0 1369400 -10.221457 -10.221457 0.42195627 0.58718244 0.42627756 0.25240881 -10.221457 0 1369500 -10.221483 -10.221483 0.011330682 -0.12697096 0.01519785 0.14576516 -10.221483 0 1369600 -10.221483 -10.221483 0.023521365 0.011656156 0.030473004 0.028434937 -10.221483 0 1369700 -10.221483 -10.221483 0.008689222 0.021598491 0.0011816956 0.0032874793 -10.221483 0 1369800 -10.221483 -10.221483 0.0012641064 0.00041232966 0.00042153585 0.0029584537 -10.221483 0 1369900 -10.221483 -10.221483 -9.3472182e-05 2.6158811e-05 2.4303011e-05 -0.00033087837 -10.221483 0 1369915 -10.221483 -10.221483 -0.00038525837 -0.00049801166 -0.00048933742 -0.00016842602 -10.221483 0 Loop time of 8.0169 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2213098375 -10.2214832432 -10.2214832432 Force two-norm initial, final = 0.0539674 1.89802e-06 Force max component initial, final = 0.0522578 1.30529e-06 Final line search alpha, max atom move = 1 1.30529e-06 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8164 | 7.8164 | 7.8164 | 0.0 | 97.50 Neigh | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.37 Comm | 0.045662 | 0.045662 | 0.045662 | 0.0 | 0.57 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Other | | 0.1244 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139052 ave 139052 max 139052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139052 Ave neighs/atom = 1198.72 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 : 1369915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369915 -10.219126 -10.219126 4.7374271 -1.7494024 1.3095248 14.652159 -10.219126 0 1370000 -10.21922 -10.21922 -0.31049021 -0.14890767 0.26126122 -1.0438242 -10.21922 0 1370100 -10.219221 -10.219221 0.010457924 0.010933709 -0.02542445 0.045864512 -10.219221 0 1370200 -10.219221 -10.219221 0.0083656236 -0.049963605 0.049818618 0.025241857 -10.219221 0 1370300 -10.219221 -10.219221 0.003713084 0.0037215434 0.0028609991 0.0045567096 -10.219221 0 1370376 -10.219221 -10.219221 -0.00048017657 -0.00050998908 -0.00057388694 -0.00035665369 -10.219221 0 Loop time of 6.95328 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2191258441 -10.2192211571 -10.2192211571 Force two-norm initial, final = 0.0396558 2.30606e-06 Force max component initial, final = 0.0384021 1.50438e-06 Final line search alpha, max atom move = 1 1.50438e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7915 | 6.7915 | 6.7915 | 0.0 | 97.67 Neigh | 0.014618 | 0.014618 | 0.014618 | 0.0 | 0.21 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.56 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.1078 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139124 ave 139124 max 139124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139124 Ave neighs/atom = 1199.34 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370376 -10.217726 -10.217726 3.0233091 -1.1456016 0.83131266 9.3842161 -10.217726 0 1370400 -10.217762 -10.217762 0.15953148 0.55003041 0.095999666 -0.16743563 -10.217762 0 1370500 -10.217766 -10.217766 0.041781374 0.005940576 0.022466073 0.096937472 -10.217766 0 1370600 -10.217766 -10.217766 -0.0083189668 -0.0071128186 -0.0058936431 -0.011950439 -10.217766 0 1370700 -10.217766 -10.217766 0.015157255 0.018591379 0.020685666 0.0061947187 -10.217766 0 1370800 -10.217766 -10.217766 0.0062111351 0.0066681544 0.0044740961 0.0074911549 -10.217766 0 1370900 -10.217766 -10.217766 -0.0013927134 -0.0014664958 -0.0022568675 -0.00045477699 -10.217766 0 1370976 -10.217766 -10.217766 1.4363808e-05 5.9676231e-05 4.6862633e-05 -6.344744e-05 -10.217766 0 Loop time of 9.06038 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.217725589 -10.2177657663 -10.2177657663 Force two-norm initial, final = 0.0254112 4.31458e-07 Force max component initial, final = 0.0246001 1.66323e-07 Final line search alpha, max atom move = 1 1.66323e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.853 | 8.853 | 8.853 | 0.0 | 97.71 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 0.16 Comm | 0.050814 | 0.050814 | 0.050814 | 0.0 | 0.56 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.01 Other | | 0.1409 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 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 : 1370976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370976 -10.217102 -10.217102 1.360529 -0.49694646 0.37758233 4.200951 -10.217102 0 1371000 -10.21711 -10.21711 0.14653266 0.093419136 0.20124364 0.14493521 -10.21711 0 1371100 -10.217111 -10.217111 0.039630591 0.034736032 0.038715575 0.045440165 -10.217111 0 1371200 -10.217111 -10.217111 0.0058450233 0.0029466252 -0.010543326 0.02513177 -10.217111 0 1371300 -10.217111 -10.217111 0.014218306 0.027828787 0.025895385 -0.011069255 -10.217111 0 1371400 -10.217111 -10.217111 -0.0013513651 0.0045759185 -0.0067391728 -0.0018908409 -10.217111 0 1371500 -10.217111 -10.217111 -0.0030250235 0.0063435839 -0.010987493 -0.0044311615 -10.217111 0 1371600 -10.217111 -10.217111 -0.00069789488 9.7395283e-05 -0.0011003679 -0.001090712 -10.217111 0 1371607 -10.217111 -10.217111 -0.00086265203 -0.0015154553 -1.9181201e-05 -0.0010533196 -10.217111 0 Loop time of 9.48439 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 = -10.2171017866 -10.2171106866 -10.2171106866 Force two-norm initial, final = 0.0113928 4.85438e-06 Force max component initial, final = 0.0110139 3.97342e-06 Final line search alpha, max atom move = 1 3.97342e-06 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2747 | 9.2747 | 9.2747 | 0.0 | 97.79 Neigh | 0.0073881 | 0.0073881 | 0.0073881 | 0.0 | 0.08 Comm | 0.052488 | 0.052488 | 0.052488 | 0.0 | 0.55 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.01 Other | | 0.149 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371607 -10.217251 -10.217251 -0.27727982 0.13087061 -0.076396049 -0.88631402 -10.217251 0 1371700 -10.217252 -10.217252 0.038748962 -0.047180545 0.11281979 0.050607644 -10.217252 0 1371800 -10.217252 -10.217252 0.0028770455 0.0042175758 0.0046918215 -0.00027826076 -10.217252 0 1371900 -10.217252 -10.217252 0.0010752417 0.00146252 -0.00019752499 0.0019607301 -10.217252 0 1371965 -10.217252 -10.217252 3.4447209e-07 -1.8633475e-05 1.5200066e-05 4.4668254e-06 -10.217252 0 Loop time of 5.39173 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2172508447 -10.2172521154 -10.2172521154 Force two-norm initial, final = 0.00252418 1.81689e-07 Force max component initial, final = 0.00232384 4.88548e-08 Final line search alpha, max atom move = 0.5 2.44274e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2779 | 5.2779 | 5.2779 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029504 | 0.029504 | 0.029504 | 0.0 | 0.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.08386 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 1198.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371965 -10.218174 -10.218174 -1.8648074 0.73614587 -0.49604748 -5.8345206 -10.218174 0 1372000 -10.21819 -10.21819 -0.11484018 -0.19690248 -0.15763207 0.010014025 -10.21819 0 1372100 -10.218191 -10.218191 0.05679416 0.00098646645 0.064387056 0.10500896 -10.218191 0 1372200 -10.218191 -10.218191 0.0102862 0.026891967 0.0086840126 -0.0047173801 -10.218191 0 1372300 -10.218191 -10.218191 -0.022187626 -0.0087320878 -0.0115066 -0.046324191 -10.218191 0 1372400 -10.218191 -10.218191 0.004974587 -0.0081165966 -0.0075954144 0.030635772 -10.218191 0 1372500 -10.218191 -10.218191 -0.00031949213 -0.00044650974 -0.00043730463 -7.466201e-05 -10.218191 0 1372600 -10.218191 -10.218191 -0.00012693589 -3.2822141e-05 -3.4322273e-05 -0.00031366324 -10.218191 0 1372700 -10.218191 -10.218191 -6.2880122e-06 8.5163422e-06 -3.1617416e-06 -2.4218637e-05 -10.218191 0 1372800 -10.218191 -10.218191 -5.5145474e-06 -5.506158e-06 -1.3265598e-05 2.228114e-06 -10.218191 0 1372900 -10.218191 -10.218191 -4.8896597e-08 -5.6639514e-08 -1.0199221e-07 1.1941937e-08 -10.218191 0 1372969 -10.218191 -10.218191 4.7664684e-10 1.3359853e-10 5.7866537e-10 7.1767662e-10 -10.218191 0 Loop time of 15.0859 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2181741291 -10.2181909422 -10.2181909422 Force two-norm initial, final = 0.0158098 3.12838e-12 Force max component initial, final = 0.0152974 1.88167e-12 Final line search alpha, max atom move = 1 1.88167e-12 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 97.83 Neigh | 0.0073378 | 0.0073378 | 0.0073378 | 0.0 | 0.05 Comm | 0.083448 | 0.083448 | 0.083448 | 0.0 | 0.55 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.01 Other | | 0.2352 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139104 ave 139104 max 139104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139104 Ave neighs/atom = 1199.17 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372969 -10.219878 -10.219878 -3.4141605 1.3007526 -0.92275444 -10.62048 -10.219878 0 1373000 -10.219929 -10.219929 -0.050530773 -0.061408473 -0.067821972 -0.022361875 -10.219929 0 1373100 -10.219932 -10.219932 -0.043555131 -0.012232407 -0.0097983182 -0.10863467 -10.219932 0 1373200 -10.219933 -10.219933 -0.026220861 -0.070996594 0.0050292567 -0.012695246 -10.219933 0 1373300 -10.219933 -10.219933 -0.0093698568 -0.011763954 -0.020876257 0.0045306405 -10.219933 0 1373400 -10.219933 -10.219933 0.0046911226 0.0060096653 0.0023946647 0.0056690378 -10.219933 0 1373500 -10.219933 -10.219933 -7.7875527e-05 -5.2774018e-05 -0.00030221667 0.0001213641 -10.219933 0 1373600 -10.219933 -10.219933 -9.8681354e-06 8.2031256e-06 -1.0304259e-05 -2.7503272e-05 -10.219933 0 1373649 -10.219933 -10.219933 9.6611034e-07 1.2033009e-06 1.2633355e-07 1.5686965e-06 -10.219933 0 Loop time of 10.2477 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2198779029 -10.2199326323 -10.2199326323 Force two-norm initial, final = 0.0287485 6.18964e-09 Force max component initial, final = 0.0278434 4.11262e-09 Final line search alpha, max atom move = 1 4.11262e-09 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.02 | 10.02 | 10.02 | 0.0 | 97.77 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 0.11 Comm | 0.057035 | 0.057035 | 0.057035 | 0.0 | 0.56 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.01 Other | | 0.159 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373649 -10.222369 -10.222369 -4.9116873 1.8136673 -1.3606516 -15.188078 -10.222369 0 1373700 -10.222477 -10.222477 0.35540451 -0.13255634 0.83641989 0.36234999 -10.222477 0 1373800 -10.222481 -10.222481 -0.34196312 -0.08313757 -0.56023763 -0.38251416 -10.222481 0 1373900 -10.222482 -10.222482 0.033677337 -0.094824313 0.22634967 -0.03049335 -10.222482 0 1374000 -10.222483 -10.222483 -0.037705263 0.0011597242 -0.053446653 -0.060828861 -10.222483 0 1374100 -10.222483 -10.222483 0.0027373375 -0.0094321593 0.026415557 -0.0087713849 -10.222483 0 1374200 -10.222483 -10.222483 -0.0029601221 -0.0042202364 -0.0026346302 -0.0020254998 -10.222483 0 1374300 -10.222483 -10.222483 0.0048960392 -0.0049964251 0.0059458958 0.013738647 -10.222483 0 1374386 -10.222483 -10.222483 0.0012430385 0.0011770957 0.0015318549 0.0010201647 -10.222483 0 Loop time of 11.0875 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2223692845 -10.222482896 -10.222482896 Force two-norm initial, final = 0.0411042 5.9651e-06 Force max component initial, final = 0.0398121 4.01462e-06 Final line search alpha, max atom move = 1 4.01462e-06 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 97.74 Neigh | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.13 Comm | 0.061924 | 0.061924 | 0.061924 | 0.0 | 0.56 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1729 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139122 ave 139122 max 139122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139122 Ave neighs/atom = 1199.33 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374386 -10.225648 -10.225648 -6.3722088 2.2281883 -1.7938981 -19.550917 -10.225648 0 1374400 -10.225807 -10.225807 0.83123351 4.0487865 -5.9062956 4.3512096 -10.225807 0 1374500 -10.225836 -10.225836 0.18334505 0.43762187 -0.032357169 0.14477046 -10.225836 0 1374600 -10.225837 -10.225837 -0.10109391 0.013961605 -0.048877056 -0.26836628 -10.225837 0 1374700 -10.225838 -10.225838 0.1076736 0.013135748 0.27219203 0.037693008 -10.225838 0 1374800 -10.225839 -10.225839 -0.07776959 -0.12698904 -0.11309568 0.0067759556 -10.225839 0 1374900 -10.225839 -10.225839 -0.025193507 -0.030524027 -0.035105424 -0.0099510702 -10.225839 0 1375000 -10.225839 -10.225839 -0.0024452537 -0.0029509267 -0.0024728038 -0.0019120306 -10.225839 0 1375100 -10.225839 -10.225839 -8.98528e-05 -6.6158224e-05 -5.5398489e-06 -0.00019786033 -10.225839 0 1375130 -10.225839 -10.225839 6.262363e-06 -2.3793128e-05 -2.8071639e-05 7.0651856e-05 -10.225839 0 Loop time of 11.2136 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2256481278 -10.2258392142 -10.2258392142 Force two-norm initial, final = 0.0528829 3.25803e-07 Force max component initial, final = 0.0512371 1.8516e-07 Final line search alpha, max atom move = 0.5 9.25798e-08 Iterations, force evaluations = 744 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 97.64 Neigh | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.23 Comm | 0.062956 | 0.062956 | 0.062956 | 0.0 | 0.56 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.01 Other | | 0.1743 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 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 : 1375130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375130 -10.229693 -10.229693 -7.6938988 2.5775153 -2.1694195 -23.489792 -10.229693 0 1375200 -10.229967 -10.229967 -0.036852675 -0.55186062 0.31885412 0.12244847 -10.229967 0 1375300 -10.229974 -10.229974 -0.069221671 -0.047077827 -0.130048 -0.030539186 -10.229974 0 1375400 -10.229974 -10.229974 -0.034486007 -0.096019148 -0.032760309 0.025321436 -10.229974 0 1375500 -10.229974 -10.229974 -0.096760959 -0.10714948 -0.10108338 -0.082050014 -10.229974 0 1375600 -10.229974 -10.229974 0.0077945274 -0.0026878742 0.0076837083 0.018387748 -10.229974 0 1375700 -10.229974 -10.229974 0.0028746702 0.0062704258 0.0035346592 -0.0011810743 -10.229974 0 1375800 -10.229974 -10.229974 0.00040810047 -0.00020821431 0.00028191515 0.0011506006 -10.229974 0 1375900 -10.229974 -10.229974 1.076148e-05 2.6965733e-05 1.9203432e-05 -1.3884725e-05 -10.229974 0 1376000 -10.229974 -10.229974 -3.2763666e-06 -1.0140777e-06 -2.8870596e-06 -5.9279625e-06 -10.229974 0 1376100 -10.229974 -10.229974 3.8488752e-09 -4.8041613e-09 -3.0096973e-08 4.644776e-08 -10.229974 0 1376173 -10.229974 -10.229974 4.2384567e-11 1.743195e-10 1.6644977e-10 -2.1361556e-10 -10.229974 0 Loop time of 15.7471 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2296931185 -10.2299743784 -10.2299743784 Force two-norm initial, final = 0.06351 2.06864e-12 Force max component initial, final = 0.0615424 5.59676e-13 Final line search alpha, max atom move = 1 5.59676e-13 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 97.64 Neigh | 0.036889 | 0.036889 | 0.036889 | 0.0 | 0.23 Comm | 0.088593 | 0.088593 | 0.088593 | 0.0 | 0.56 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.01 Other | | 0.245 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139215 ave 139215 max 139215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139215 Ave neighs/atom = 1200.13 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 : 1376173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376173 -10.234436 -10.234436 -8.836321 2.8166195 -2.5637794 -26.761803 -10.234436 0 1376200 -10.234779 -10.234779 -0.21949474 0.24262688 -0.40640921 -0.49470188 -10.234779 0 1376300 -10.234807 -10.234807 0.42185966 0.9595522 -0.092216342 0.39824312 -10.234807 0 1376400 -10.234808 -10.234808 0.056566045 0.25016569 0.024949411 -0.10541696 -10.234808 0 1376500 -10.234808 -10.234808 -0.12272945 -0.27143418 -0.061362387 -0.035391778 -10.234808 0 1376600 -10.234809 -10.234809 0.053734159 0.034181342 0.077284313 0.049736823 -10.234809 0 1376700 -10.234809 -10.234809 0.00012582255 0.022771465 -0.023991422 0.0015974247 -10.234809 0 1376800 -10.234809 -10.234809 -0.018441619 -0.021542581 -0.0094783725 -0.024303904 -10.234809 0 1376900 -10.234809 -10.234809 8.9480607e-05 -0.00098552596 0.00078275466 0.00047121312 -10.234809 0 1377000 -10.234809 -10.234809 -0.00018832411 -4.2499646e-05 -0.00037410987 -0.00014836282 -10.234809 0 1377100 -10.234809 -10.234809 1.7975284e-06 1.9209395e-06 2.0376115e-06 1.4340343e-06 -10.234809 0 1377144 -10.234809 -10.234809 -7.4593157e-08 -5.5058181e-08 -1.1280212e-07 -5.5919174e-08 -10.234809 0 Loop time of 14.6477 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2344359641 -10.2348085481 -10.2348085481 Force two-norm initial, final = 0.072346 4.10865e-10 Force max component initial, final = 0.0700912 2.95339e-10 Final line search alpha, max atom move = 1 2.95339e-10 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 97.60 Neigh | 0.040347 | 0.040347 | 0.040347 | 0.0 | 0.28 Comm | 0.082374 | 0.082374 | 0.082374 | 0.0 | 0.56 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.2276 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139236 ave 139236 max 139236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139236 Ave neighs/atom = 1200.31 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 : 1377144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377144 -10.239719 -10.239719 -9.6066176 2.9496081 -2.8566538 -28.912807 -10.239719 0 1377200 -10.240144 -10.240144 0.75255732 -0.3502191 1.0132297 1.5946614 -10.240144 0 1377300 -10.240156 -10.240156 -0.54369778 -1.2823275 0.051378378 -0.40014418 -10.240156 0 1377400 -10.24016 -10.24016 -0.041800591 -0.39159607 0.15000681 0.11618749 -10.24016 0 1377500 -10.240162 -10.240162 -0.11357754 0.017485109 -0.32185555 -0.036362181 -10.240162 0 1377600 -10.240163 -10.240163 0.11351639 0.13439574 0.10902998 0.097123444 -10.240163 0 1377700 -10.240163 -10.240163 -0.00066466205 -0.067055023 0.033483597 0.03157744 -10.240163 0 1377800 -10.240163 -10.240163 -0.012194459 -0.010171119 -0.023298976 -0.0031132836 -10.240163 0 1377900 -10.240163 -10.240163 0.0019274433 0.011747483 0.0056892424 -0.011654396 -10.240163 0 1378000 -10.240163 -10.240163 -4.7961914e-05 -2.2145306e-05 -3.0856104e-05 -9.0884333e-05 -10.240163 0 1378100 -10.240163 -10.240163 -1.8481439e-05 5.2465379e-06 -7.8227858e-05 1.7537004e-05 -10.240163 0 1378200 -10.240163 -10.240163 5.1753537e-10 7.6924283e-09 -1.9256175e-08 1.3116353e-08 -10.240163 0 1378201 -10.240163 -10.240163 5.1753537e-10 7.6924283e-09 -1.9256175e-08 1.3116353e-08 -10.240163 0 Loop time of 15.9292 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2397191289 -10.2401631851 -10.2401631851 Force two-norm initial, final = 0.0781621 1.20942e-09 Force max component initial, final = 0.0756958 3.0907e-10 Final line search alpha, max atom move = 0.5 1.54535e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 97.65 Neigh | 0.036868 | 0.036868 | 0.036868 | 0.0 | 0.23 Comm | 0.089505 | 0.089505 | 0.089505 | 0.0 | 0.56 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.2473 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 1198.42 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 : 1378201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378201 -10.245233 -10.245233 -9.8078199 2.8936008 -3.0272277 -29.289833 -10.245233 0 1378300 -10.245691 -10.245691 0.031237913 0.39632925 0.048887255 -0.35150277 -10.245691 0 1378400 -10.245695 -10.245695 -0.32221135 -0.6258325 0.050404191 -0.39120575 -10.245695 0 1378500 -10.245696 -10.245696 -0.21606851 -0.056067631 -0.27696547 -0.31517243 -10.245696 0 1378600 -10.245697 -10.245697 -0.16264375 -0.14620191 -0.04714059 -0.29458875 -10.245697 0 1378700 -10.245697 -10.245697 -8.9709278e-07 0.00011044856 0.00031854664 -0.00043168647 -10.245697 0 1378800 -10.245697 -10.245697 -4.1928514e-05 -0.00012512253 -9.2022691e-05 9.1359673e-05 -10.245697 0 1378869 -10.245697 -10.245697 8.6837999e-06 3.9368141e-05 1.58829e-05 -2.9199642e-05 -10.245697 0 Loop time of 10.0953 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2452331401 -10.245696573 -10.245696573 Force two-norm initial, final = 0.0791971 1.38368e-07 Force max component initial, final = 0.0766514 1.02971e-07 Final line search alpha, max atom move = 1 1.02971e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8397 | 9.8397 | 9.8397 | 0.0 | 97.47 Neigh | 0.040269 | 0.040269 | 0.040269 | 0.0 | 0.40 Comm | 0.05795 | 0.05795 | 0.05795 | 0.0 | 0.57 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1565 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 1378869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378869 -10.250442 -10.250442 -9.0903624 2.6421375 -2.9748667 -26.938358 -10.250442 0 1378900 -10.2508 -10.2508 0.81230103 0.52330362 1.7180962 0.19550328 -10.2508 0 1379000 -10.250837 -10.250837 0.071400064 0.09907794 0.24631182 -0.13118957 -10.250837 0 1379100 -10.250837 -10.250837 0.0052672955 -0.0051644455 -0.016343145 0.037309477 -10.250837 0 1379200 -10.250838 -10.250838 0.023200776 0.02132485 0.078568579 -0.0302911 -10.250838 0 1379300 -10.250838 -10.250838 -8.9470578e-05 0.0016843219 0.0035219715 -0.0054747051 -10.250838 0 1379400 -10.250838 -10.250838 -0.0062567217 -0.0055410594 -0.0058493796 -0.0073797262 -10.250838 0 1379500 -10.250838 -10.250838 -0.00020209104 -0.00034678944 -0.00062374644 0.00036426275 -10.250838 0 1379594 -10.250838 -10.250838 -2.3639476e-05 -0.00035991481 -0.0003585283 0.00064752469 -10.250838 0 Loop time of 10.9397 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2504415371 -10.2508375364 -10.2508375364 Force two-norm initial, final = 0.0728928 2.16762e-06 Force max component initial, final = 0.0704689 1.694e-06 Final line search alpha, max atom move = 1 1.694e-06 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.51 Neigh | 0.040254 | 0.040254 | 0.040254 | 0.0 | 0.37 Comm | 0.06222 | 0.06222 | 0.06222 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1688 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139175 ave 139175 max 139175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139175 Ave neighs/atom = 1199.78 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 : 1379594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379594 -10.254547 -10.254547 -7.0187484 2.1789474 -2.5263912 -20.708802 -10.254547 0 1379600 -10.254706 -10.254706 -2.8869919 -2.5253837 -1.9442623 -4.1913297 -10.254706 0 1379700 -10.254783 -10.254783 0.027935671 -0.051023524 -0.047097705 0.18192824 -10.254783 0 1379800 -10.254784 -10.254784 -0.058250362 -0.064304904 -0.024831761 -0.085614422 -10.254784 0 1379900 -10.254784 -10.254784 0.060452373 0.084988114 0.010954036 0.085414968 -10.254784 0 1380000 -10.254784 -10.254784 -0.027727294 -0.054332711 -0.0071955256 -0.021653646 -10.254784 0 1380100 -10.254784 -10.254784 -9.7053851e-05 -0.00013703095 -5.9020426e-05 -9.5110177e-05 -10.254784 0 1380200 -10.254784 -10.254784 -2.493898e-05 8.5863619e-06 -1.9095639e-05 -6.4307663e-05 -10.254784 0 1380300 -10.254784 -10.254784 2.3142969e-10 9.0514511e-09 -5.9868531e-09 -2.3703089e-09 -10.254784 0 Loop time of 10.6514 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2545473929 -10.2547839794 -10.2547839794 Force two-norm initial, final = 0.0561681 3.63274e-10 Force max component initial, final = 0.0541532 7.63917e-11 Final line search alpha, max atom move = 0.5 3.81958e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 97.52 Neigh | 0.036798 | 0.036798 | 0.036798 | 0.0 | 0.35 Comm | 0.060412 | 0.060412 | 0.060412 | 0.0 | 0.57 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.1657 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139299 ave 139299 max 139299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139299 Ave neighs/atom = 1200.85 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 : 1380300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380300 -10.256618 -10.256618 -3.4381415 1.4989262 -1.6546877 -10.158663 -10.256618 0 1380400 -10.256678 -10.256678 0.36910572 0.81055028 0.056282306 0.24048457 -10.256678 0 1380500 -10.256679 -10.256679 -0.12112389 -0.00075647892 -0.19199511 -0.17062006 -10.256679 0 1380600 -10.25668 -10.25668 0.002075043 0.084844055 -0.041560422 -0.037058504 -10.25668 0 1380700 -10.25668 -10.25668 -0.02255859 -0.01939085 -0.021531525 -0.026753396 -10.25668 0 1380800 -10.25668 -10.25668 -0.0028358905 -0.0051994292 -0.0071875699 0.0038793275 -10.25668 0 1380872 -10.25668 -10.25668 4.709654e-05 7.5711863e-05 0.00010233157 -3.6753812e-05 -10.25668 0 Loop time of 8.61526 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2566181987 -10.2566802311 -10.2566802311 Force two-norm initial, final = 0.0279093 4.37427e-07 Force max component initial, final = 0.0265576 2.67502e-07 Final line search alpha, max atom move = 1 2.67502e-07 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4147 | 8.4147 | 8.4147 | 0.0 | 97.67 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 0.21 Comm | 0.048232 | 0.048232 | 0.048232 | 0.0 | 0.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Other | | 0.1333 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 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 : 1380872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380872 -10.255983 -10.255983 1.3135228 0.61488053 -0.41888169 3.7445695 -10.255983 0 1380900 -10.255997 -10.255997 0.28735025 0.46681129 0.25650835 0.13873111 -10.255997 0 1381000 -10.255999 -10.255999 0.020760357 0.023850523 0.019240212 0.019190336 -10.255999 0 1381100 -10.255999 -10.255999 0.044440368 -0.065085676 0.051300563 0.14710622 -10.255999 0 1381200 -10.255999 -10.255999 0.010760006 0.043144135 -0.018016538 0.0071524212 -10.255999 0 1381300 -10.255999 -10.255999 0.00088837384 0.0034756983 -0.00089261571 8.2038912e-05 -10.255999 0 1381400 -10.255999 -10.255999 -0.00043888595 -0.001497807 -0.0011888315 0.0013699806 -10.255999 0 1381500 -10.255999 -10.255999 0.00033620761 6.3840701e-05 0.00068586756 0.00025891457 -10.255999 0 1381579 -10.255999 -10.255999 -1.7479363e-06 -9.788423e-07 -2.410842e-06 -1.8541246e-06 -10.255999 0 Loop time of 10.6242 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2559833337 -10.2559990831 -10.2559990831 Force two-norm initial, final = 0.0105112 2.46542e-07 Force max component initial, final = 0.00978811 5.3445e-08 Final line search alpha, max atom move = 0.5 2.67225e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.79 Neigh | 0.010952 | 0.010952 | 0.010952 | 0.0 | 0.10 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.55 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 1381579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381579 -10.252703 -10.252703 6.2030166 -0.38710715 0.92246511 18.073692 -10.252703 0 1381600 -10.25285 -10.25285 0.03241636 2.8994575 -2.707827 -0.094381381 -10.25285 0 1381700 -10.252866 -10.252866 0.024961265 0.031467686 0.020677444 0.022738665 -10.252866 0 1381800 -10.252866 -10.252866 -0.045943981 -0.045431354 -0.049648806 -0.042751785 -10.252866 0 1381900 -10.252866 -10.252866 -0.0080516987 -0.018151355 -0.0081001497 0.0020964087 -10.252866 0 1382000 -10.252866 -10.252866 0.0014123926 0.0011903628 0.00073308923 0.0023137258 -10.252866 0 1382100 -10.252866 -10.252866 -0.0012563124 -0.00040709666 -0.00045735936 -0.0029044812 -10.252866 0 1382200 -10.252866 -10.252866 5.3947192e-06 -1.1856557e-05 -6.0488652e-06 3.408958e-05 -10.252866 0 1382300 -10.252866 -10.252866 -2.0819861e-07 9.5905231e-06 1.0798397e-05 -2.1013516e-05 -10.252866 0 1382400 -10.252866 -10.252866 -1.8515571e-06 -1.7964286e-06 -1.7750517e-06 -1.9831911e-06 -10.252866 0 1382500 -10.252866 -10.252866 -5.1227558e-07 -1.1614027e-06 -1.2576116e-06 8.8218756e-07 -10.252866 0 1382509 -10.252866 -10.252866 -5.399652e-07 -1.1466687e-07 -6.7463449e-08 -1.4377653e-06 -10.252866 0 Loop time of 13.9729 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2527033108 -10.2528659116 -10.2528659116 Force two-norm initial, final = 0.0485367 4.03535e-09 Force max component initial, final = 0.0472458 3.75821e-09 Final line search alpha, max atom move = 1 3.75821e-09 Iterations, force evaluations = 930 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.667 | 13.667 | 13.667 | 0.0 | 97.81 Neigh | 0.010834 | 0.010834 | 0.010834 | 0.0 | 0.08 Comm | 0.077049 | 0.077049 | 0.077049 | 0.0 | 0.55 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.01 Other | | 0.2172 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139254 ave 139254 max 139254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139254 Ave neighs/atom = 1200.47 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382509 -10.247583 -10.247583 9.9440658 -1.3970339 1.9650973 29.264134 -10.247583 0 1382600 -10.247972 -10.247972 0.12520815 -1.4735761 2.3076851 -0.45848463 -10.247972 0 1382700 -10.247978 -10.247978 0.016396031 0.033085556 0.041328002 -0.025225465 -10.247978 0 1382800 -10.247978 -10.247978 0.010689363 0.011166701 0.010147924 0.010753464 -10.247978 0 1382900 -10.247978 -10.247978 0.0002514774 -0.0001832419 0.00034271209 0.00059496202 -10.247978 0 1382916 -10.247978 -10.247978 -3.5909847e-08 -7.5964451e-05 4.0851644e-05 3.5005078e-05 -10.247978 0 Loop time of 6.13685 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2475832454 -10.2479777477 -10.2479777477 Force two-norm initial, final = 0.0786614 5.49264e-07 Force max component initial, final = 0.0765146 1.98711e-07 Final line search alpha, max atom move = 1 1.98711e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9781 | 5.9781 | 5.9781 | 0.0 | 97.41 Neigh | 0.027687 | 0.027687 | 0.027687 | 0.0 | 0.45 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.57 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Other | | 0.09534 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139215 ave 139215 max 139215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139215 Ave neighs/atom = 1200.13 Neighbor list builds = 15 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382916 -10.241652 -10.241652 12.012238 -2.2423892 2.5749611 35.704141 -10.241652 0 1383000 -10.242195 -10.242195 0.75110595 -0.13360187 1.2131282 1.1737915 -10.242195 0 1383100 -10.242213 -10.242213 -0.0022043964 0.0030457771 -0.0053105594 -0.0043484069 -10.242213 0 1383200 -10.242213 -10.242213 -0.0014619947 -0.003331177 -0.0024324966 0.0013776896 -10.242213 0 1383300 -10.242213 -10.242213 -0.00082676673 -0.00078641308 -0.00081237646 -0.00088151065 -10.242213 0 1383386 -10.242213 -10.242213 8.007898e-05 0.00024055802 6.4229837e-05 -6.4550915e-05 -10.242213 0 Loop time of 7.11446 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2416519703 -10.2422131952 -10.2422131952 Force two-norm initial, final = 0.0960477 8.53991e-07 Force max component initial, final = 0.0933845 6.29532e-07 Final line search alpha, max atom move = 0.5 3.14766e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9118 | 6.9118 | 6.9118 | 0.0 | 97.15 Neigh | 0.050817 | 0.050817 | 0.050817 | 0.0 | 0.71 Comm | 0.041502 | 0.041502 | 0.041502 | 0.0 | 0.58 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.01 Other | | 0.1097 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139068 ave 139068 max 139068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139068 Ave neighs/atom = 1198.86 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 : 1383386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383386 -10.2357 -10.2357 12.491294 -2.7909532 2.7410609 37.523773 -10.2357 0 1383400 -10.236189 -10.236189 -1.2841496 -5.5893536 0.37406719 1.3628376 -10.236189 0 1383500 -10.236301 -10.236301 0.18890804 0.029230097 0.28757368 0.24992034 -10.236301 0 1383600 -10.236303 -10.236303 0.013103048 0.024795869 0.089929914 -0.07541664 -10.236303 0 1383700 -10.236304 -10.236304 -0.082240053 0.026776906 -0.14037247 -0.13312459 -10.236304 0 1383800 -10.236304 -10.236304 -0.017153274 -0.061329632 -0.012429843 0.022299652 -10.236304 0 1383900 -10.236304 -10.236304 0.023767456 0.025997245 0.023064754 0.022240369 -10.236304 0 1384000 -10.236304 -10.236304 -0.0021647581 -0.00254989 0.0012751611 -0.0052195453 -10.236304 0 1384100 -10.236304 -10.236304 0.00054277562 0.0020395847 -0.00066053681 0.00024927894 -10.236304 0 1384200 -10.236304 -10.236304 0.00024659647 0.00035664464 0.00039856696 -1.5422197e-05 -10.236304 0 1384300 -10.236304 -10.236304 0.00017185808 0.00011475018 0.00024070196 0.00016012209 -10.236304 0 1384400 -10.236304 -10.236304 8.1157196e-06 1.4527857e-05 2.4343953e-06 7.3849065e-06 -10.236304 0 1384442 -10.236304 -10.236304 -1.6915684e-07 2.5671882e-07 -2.3820093e-06 1.61782e-06 -10.236304 0 Loop time of 15.9062 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2356997668 -10.236304043 -10.236304043 Force two-norm initial, final = 0.10101 9.37072e-09 Force max component initial, final = 0.0981845 6.23513e-09 Final line search alpha, max atom move = 0.5 3.11756e-09 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.545 | 15.545 | 15.545 | 0.0 | 97.73 Neigh | 0.025586 | 0.025586 | 0.025586 | 0.0 | 0.16 Comm | 0.088826 | 0.088826 | 0.088826 | 0.0 | 0.56 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.2458 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 1197.66 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 : 1384442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384442 -10.239262 -10.239262 -5.8179575 -1.2599256 1.0895425 -17.283489 -10.239262 0 1384500 -10.239412 -10.239412 0.79316507 1.3529013 0.88002729 0.14656665 -10.239412 0 1384600 -10.239414 -10.239414 -0.017253909 -0.0073744377 -0.035320691 -0.0090665977 -10.239414 0 1384700 -10.239414 -10.239414 0.0037791562 0.0040180152 0.0027759871 0.0045434662 -10.239414 0 1384800 -10.239414 -10.239414 -1.0022461e-05 -2.5162067e-05 0.00014766872 -0.00015257404 -10.239414 0 1384812 -10.239414 -10.239414 -6.2621472e-08 4.0986643e-06 -2.2844496e-05 1.8557967e-05 -10.239414 0 Loop time of 5.57616 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2392624245 -10.2394142608 -10.2394142608 Force two-norm initial, final = 0.046485 1.99674e-07 Force max component initial, final = 0.0452441 5.97853e-08 Final line search alpha, max atom move = 0.5 2.98926e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4354 | 5.4354 | 5.4354 | 0.0 | 97.48 Neigh | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.40 Comm | 0.031828 | 0.031828 | 0.031828 | 0.0 | 0.57 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Other | | 0.08622 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138968 ave 138968 max 138968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138968 Ave neighs/atom = 1198 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 : 1384812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384812 -10.233428 -10.233428 11.55083 -3.3585263 3.1867875 34.824228 -10.233428 0 1384900 -10.233945 -10.233945 -0.21778293 -0.43178953 0.075849098 -0.29740836 -10.233945 0 1385000 -10.233946 -10.233946 -0.096597416 0.030573226 -0.15204243 -0.16832305 -10.233946 0 1385100 -10.233947 -10.233947 -0.10086535 -0.26114375 0.040149631 -0.08160193 -10.233947 0 1385200 -10.233948 -10.233948 0.29184441 0.39425414 0.087657565 0.39362153 -10.233948 0 1385300 -10.233948 -10.233948 0.0010016534 -0.024949267 0.010364016 0.017590211 -10.233948 0 1385400 -10.233948 -10.233948 -0.0011061575 0.00023656194 -0.0015059392 -0.0020490953 -10.233948 0 1385500 -10.233948 -10.233948 0.0010307754 0.0018774586 0.00035351117 0.00086135649 -10.233948 0 1385518 -10.233948 -10.233948 -1.7062938e-07 7.5292019e-07 -1.9377422e-06 6.7293382e-07 -10.233948 0 Loop time of 10.6447 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2334279493 -10.233948381 -10.233948381 Force two-norm initial, final = 0.09404 1.58871e-07 Force max component initial, final = 0.0911398 2.78549e-08 Final line search alpha, max atom move = 0.5 1.39275e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 97.53 Neigh | 0.037051 | 0.037051 | 0.037051 | 0.0 | 0.35 Comm | 0.060515 | 0.060515 | 0.060515 | 0.0 | 0.57 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139136 ave 139136 max 139136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139136 Ave neighs/atom = 1199.45 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 : 1385518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385518 -10.228578 -10.228578 10.490799 -3.2646819 2.8311683 31.905911 -10.228578 0 1385600 -10.228994 -10.228994 -0.68591303 0.60405782 -2.8385085 0.17671161 -10.228994 0 1385700 -10.229009 -10.229009 0.3563584 -0.082906245 1.2837745 -0.13179302 -10.229009 0 1385800 -10.229011 -10.229011 0.079714201 -0.27107552 0.33620358 0.17401454 -10.229011 0 1385900 -10.229012 -10.229012 0.055848887 0.015481608 0.060800087 0.091264965 -10.229012 0 1386000 -10.229012 -10.229012 0.0039616576 0.0035345618 0.0012296859 0.0071207253 -10.229012 0 1386100 -10.229012 -10.229012 0.0032562046 0.0057025153 -0.0013982593 0.0054643577 -10.229012 0 1386200 -10.229012 -10.229012 0.0001601065 -4.9715942e-05 0.00029046486 0.00023957058 -10.229012 0 1386300 -10.229012 -10.229012 -8.5533894e-05 -0.00050471464 3.3325712e-05 0.00021478725 -10.229012 0 1386400 -10.229012 -10.229012 7.0667399e-05 3.3390721e-05 0.00017634442 2.2670568e-06 -10.229012 0 1386500 -10.229012 -10.229012 -3.3586e-05 -5.9614201e-05 -1.8518802e-05 -2.2624998e-05 -10.229012 0 1386575 -10.229012 -10.229012 -1.7409947e-08 -1.2662144e-07 1.5144711e-07 -7.7055505e-08 -10.229012 0 Loop time of 15.8832 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2285781557 -10.2290119212 -10.2290119212 Force two-norm initial, final = 0.0861768 2.962e-08 Force max component initial, final = 0.0835373 5.76258e-09 Final line search alpha, max atom move = 0.5 2.88129e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 97.72 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.16 Comm | 0.08879 | 0.08879 | 0.08879 | 0.0 | 0.56 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.2464 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 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 : 1386575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386575 -10.224454 -10.224454 8.9814638 -2.966809 2.3720139 27.539187 -10.224454 0 1386600 -10.224747 -10.224747 -1.8690219 -2.1637792 -0.94848388 -2.4948025 -10.224747 0 1386700 -10.224767 -10.224767 -0.54505049 -0.48201569 -0.80156472 -0.35157105 -10.224767 0 1386800 -10.224771 -10.224771 -0.31068214 -0.063628652 -0.36051586 -0.5079019 -10.224771 0 1386900 -10.224774 -10.224774 -0.14458034 -0.058044265 -0.43081174 0.055114992 -10.224774 0 1387000 -10.224779 -10.224779 -0.031612425 -0.045741099 0.0017369682 -0.050833145 -10.224779 0 1387100 -10.224779 -10.224779 -0.071096033 -0.075523704 -0.095358649 -0.042405746 -10.224779 0 1387200 -10.224779 -10.224779 -0.002025958 0.025244485 -0.025663874 -0.0056584846 -10.224779 0 1387300 -10.224779 -10.224779 -0.00067619677 0.0007594302 -0.0028437042 5.5683746e-05 -10.224779 0 1387400 -10.224779 -10.224779 -0.00021959235 -0.0023638768 0.0009315399 0.00077355988 -10.224779 0 1387500 -10.224779 -10.224779 -1.3739588e-05 3.1595387e-06 -4.0027718e-06 -4.0375531e-05 -10.224779 0 1387600 -10.224779 -10.224779 -1.513089e-06 2.9161818e-06 -2.5219639e-06 -4.9334849e-06 -10.224779 0 1387632 -10.224779 -10.224779 -7.9109797e-10 -2.0316243e-09 -1.8650432e-09 1.5233736e-09 -10.224779 0 Loop time of 15.8927 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2244542716 -10.2247792283 -10.2247792283 Force two-norm initial, final = 0.0744094 6.07515e-10 Force max component initial, final = 0.0721326 9.78361e-11 Final line search alpha, max atom move = 0.5 4.89181e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.523 | 15.523 | 15.523 | 0.0 | 97.67 Neigh | 0.033141 | 0.033141 | 0.033141 | 0.0 | 0.21 Comm | 0.089105 | 0.089105 | 0.089105 | 0.0 | 0.56 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.2464 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139004 ave 139004 max 139004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139004 Ave neighs/atom = 1198.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387632 -10.221108 -10.221108 7.3359463 -2.5176721 1.9197872 22.605724 -10.221108 0 1387700 -10.221325 -10.221325 -0.30124359 0.11831604 -0.44881414 -0.57323267 -10.221325 0 1387800 -10.221328 -10.221328 -0.070838822 0.014360488 -0.14020523 -0.086671724 -10.221328 0 1387900 -10.221328 -10.221328 -0.12499159 -0.14670004 -0.078480611 -0.14979412 -10.221328 0 1388000 -10.221328 -10.221328 -0.014308278 -0.019974804 -0.0091089203 -0.013841109 -10.221328 0 1388100 -10.221328 -10.221328 0.018024302 0.013850429 0.015033242 0.025189233 -10.221328 0 1388200 -10.221328 -10.221328 -0.0042963293 -0.0062438071 -0.005608782 -0.0010363988 -10.221328 0 1388300 -10.221328 -10.221328 0.00042196024 0.0087570872 0.0022447094 -0.0097359159 -10.221328 0 1388400 -10.221328 -10.221328 -0.00010654644 -0.0013193369 0.0024164967 -0.0014167991 -10.221328 0 1388500 -10.221328 -10.221328 0.0003106282 0.00039623852 0.00024558826 0.00029005783 -10.221328 0 1388600 -10.221328 -10.221328 1.3443336e-06 1.2715947e-05 -1.1681423e-05 2.9984762e-06 -10.221328 0 1388686 -10.221328 -10.221328 5.6767777e-07 1.0134363e-06 5.4496264e-07 1.4463436e-07 -10.221328 0 Loop time of 15.8441 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2211079635 -10.2213279175 -10.2213279175 Force two-norm initial, final = 0.0610911 4.16811e-09 Force max component initial, final = 0.0592312 2.65628e-09 Final line search alpha, max atom move = 1 2.65628e-09 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 97.76 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.11 Comm | 0.087921 | 0.087921 | 0.087921 | 0.0 | 0.55 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.01 Other | | 0.2468 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139044 ave 139044 max 139044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139044 Ave neighs/atom = 1198.66 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 : 1388686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388686 -10.218551 -10.218551 5.5929835 -1.9663034 1.4457978 17.299456 -10.218551 0 1388700 -10.218656 -10.218656 0.70947019 -0.54995777 1.0642465 1.6141218 -10.218656 0 1388800 -10.218682 -10.218682 -0.00095402593 0.041497603 -0.068697908 0.024338228 -10.218682 0 1388900 -10.218682 -10.218682 0.018009902 0.048285151 0.032564983 -0.026820429 -10.218682 0 1389000 -10.218682 -10.218682 0.0048394664 -0.015652574 0.021986337 0.0081846362 -10.218682 0 1389085 -10.218682 -10.218682 -6.1844426e-07 -2.9139479e-05 -4.5602918e-06 3.1844438e-05 -10.218682 0 Loop time of 6.01022 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2185510304 -10.2186821426 -10.2186821426 Force two-norm initial, final = 0.0467641 9.37297e-07 Force max component initial, final = 0.0453411 1.89545e-07 Final line search alpha, max atom move = 0.5 9.47726e-08 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8566 | 5.8566 | 5.8566 | 0.0 | 97.44 Neigh | 0.025625 | 0.025625 | 0.025625 | 0.0 | 0.43 Comm | 0.034505 | 0.034505 | 0.034505 | 0.0 | 0.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Other | | 0.093 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139007 ave 139007 max 139007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139007 Ave neighs/atom = 1198.34 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389085 -10.216778 -10.216778 3.827438 -1.4274955 0.96429417 11.945515 -10.216778 0 1389100 -10.216829 -10.216829 -1.0691316 -0.031681647 -1.4595876 -1.7161254 -10.216829 0 1389200 -10.216841 -10.216841 -0.14756441 -0.41319927 -0.17532911 0.14583516 -10.216841 0 1389300 -10.216841 -10.216841 -0.065584883 -0.016312827 0.0080642075 -0.18850603 -10.216841 0 1389400 -10.216842 -10.216842 0.1136894 0.074866251 0.16239226 0.10380969 -10.216842 0 1389500 -10.216842 -10.216842 -0.057366337 -0.064762567 -0.032678683 -0.074657763 -10.216842 0 1389600 -10.216842 -10.216842 -0.013986603 -0.013392801 -0.0080035498 -0.020563458 -10.216842 0 1389700 -10.216842 -10.216842 -0.0083309195 -0.0019642821 -0.0054674506 -0.017561026 -10.216842 0 1389800 -10.216842 -10.216842 -0.00021561733 0.00035162506 -0.00055074378 -0.00044773327 -10.216842 0 1389900 -10.216842 -10.216842 2.0185332e-06 -0.00014683827 0.00010875678 4.4137093e-05 -10.216842 0 1389913 -10.216842 -10.216842 1.2991624e-06 6.0572725e-05 -5.1322629e-05 -5.3526093e-06 -10.216842 0 Loop time of 12.4809 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2167777697 -10.2168419534 -10.2168419534 Force two-norm initial, final = 0.0323149 2.72106e-07 Force max component initial, final = 0.0313158 1.58823e-07 Final line search alpha, max atom move = 0.5 7.94116e-08 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 97.77 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.12 Comm | 0.069195 | 0.069195 | 0.069195 | 0.0 | 0.55 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1936 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139106 ave 139106 max 139106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139106 Ave neighs/atom = 1199.19 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 : 1389913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389913 -10.215778 -10.215778 2.181637 -0.7851229 0.55480463 6.7752294 -10.215778 0 1390000 -10.215799 -10.215799 -0.17664344 -0.17505122 -0.33754788 -0.017331219 -10.215799 0 1390100 -10.215799 -10.215799 -0.10348035 -0.073854129 -0.26015138 0.023564475 -10.215799 0 1390200 -10.2158 -10.2158 -0.0058213621 -0.005206717 -0.075746948 0.063489579 -10.2158 0 1390300 -10.2158 -10.2158 0.0011341047 0.0062880651 -0.0018903667 -0.00099538443 -10.2158 0 1390400 -10.2158 -10.2158 0.0044184847 0.0055515364 0.0022788431 0.0054250745 -10.2158 0 1390500 -10.2158 -10.2158 1.4503682e-05 -9.3470474e-05 7.1738374e-05 6.5243145e-05 -10.2158 0 1390558 -10.2158 -10.2158 6.2648065e-06 -9.3947281e-06 1.957908e-05 8.6100676e-06 -10.2158 0 Loop time of 9.71002 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 = -10.2157784313 -10.2157997679 -10.2157997679 Force two-norm initial, final = 0.0183286 6.22779e-08 Force max component initial, final = 0.0177645 5.13403e-08 Final line search alpha, max atom move = 1 5.13403e-08 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4931 | 9.4931 | 9.4931 | 0.0 | 97.77 Neigh | 0.011176 | 0.011176 | 0.011176 | 0.0 | 0.12 Comm | 0.053925 | 0.053925 | 0.053925 | 0.0 | 0.56 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.01 Other | | 0.151 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 1390558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390558 -10.215547 -10.215547 0.53284852 -0.1708207 0.14649777 1.6228685 -10.215547 0 1390600 -10.215549 -10.215549 0.011765591 0.034378034 -0.047670106 0.048588847 -10.215549 0 1390700 -10.215549 -10.215549 0.024580879 0.048574547 0.011231463 0.013936625 -10.215549 0 1390800 -10.215549 -10.215549 7.6933608e-05 0.0024437842 -0.0011037223 -0.0011092611 -10.215549 0 1390900 -10.215549 -10.215549 0.0012074613 0.004960609 -0.0012445445 -9.3680616e-05 -10.215549 0 1391000 -10.215549 -10.215549 0.00053622345 0.0025844964 -0.0059700559 0.0049942298 -10.215549 0 1391100 -10.215549 -10.215549 0.00020026168 0.00029468695 -7.8090027e-05 0.00038418811 -10.215549 0 1391200 -10.215549 -10.215549 5.1891984e-07 7.034281e-07 1.5720107e-07 6.9613033e-07 -10.215549 0 1391264 -10.215549 -10.215549 -3.4646579e-10 1.1015315e-07 -8.0427007e-08 -3.0765539e-08 -10.215549 0 Loop time of 10.6183 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2155466243 -10.2155487339 -10.2155487339 Force two-norm initial, final = 0.00445189 1.23287e-09 Force max component initial, final = 0.00425552 2.88853e-10 Final line search alpha, max atom move = 0.5 1.44427e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058172 | 0.058172 | 0.058172 | 0.0 | 0.55 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139071 ave 139071 max 139071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139071 Ave neighs/atom = 1198.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391264 -10.216081 -10.216081 -1.0715013 0.43885597 -0.27289746 -3.3804625 -10.216081 0 1391300 -10.216087 -10.216087 0.098566376 0.2538993 -0.010257431 0.052057255 -10.216087 0 1391400 -10.216087 -10.216087 -0.042156173 -0.013583372 -0.055395939 -0.057489209 -10.216087 0 1391500 -10.216087 -10.216087 0.026574073 0.071236808 -0.028486899 0.03697231 -10.216087 0 1391600 -10.216087 -10.216087 0.00011136167 -0.00022830755 0.00057362069 -1.1228129e-05 -10.216087 0 1391700 -10.216087 -10.216087 -0.00020647298 -0.00030118032 -0.00044310788 0.00012486927 -10.216087 0 1391800 -10.216087 -10.216087 3.578956e-07 6.6206996e-07 6.2637557e-07 -2.1475872e-07 -10.216087 0 1391900 -10.216087 -10.216087 -1.9648324e-08 -6.1674979e-08 -2.5563122e-08 2.8293128e-08 -10.216087 0 1391971 -10.216087 -10.216087 -6.7311082e-10 -7.9500149e-10 -6.1594453e-10 -6.0838643e-10 -10.216087 0 Loop time of 10.6224 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2160808908 -10.2160871122 -10.2160871122 Force two-norm initial, final = 0.00918289 6.11718e-12 Force max component initial, final = 0.00886453 2.08461e-12 Final line search alpha, max atom move = 0.5 1.0423e-12 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 97.85 Neigh | 0.0037851 | 0.0037851 | 0.0037851 | 0.0 | 0.04 Comm | 0.058934 | 0.058934 | 0.058934 | 0.0 | 0.55 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1652 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139114 ave 139114 max 139114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139114 Ave neighs/atom = 1199.26 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391971 -10.217386 -10.217386 -2.6415852 0.9974613 -0.65078071 -8.2714362 -10.217386 0 1392000 -10.217417 -10.217417 -0.0043368047 -0.027265076 -0.077382284 0.091636946 -10.217417 0 1392100 -10.217419 -10.217419 0.049923433 -0.018318656 0.14111217 0.026976786 -10.217419 0 1392200 -10.217419 -10.217419 -0.0030954659 0.01709484 -0.00040147471 -0.025979764 -10.217419 0 1392300 -10.217419 -10.217419 0.0015330074 0.01579321 0.010289418 -0.021483605 -10.217419 0 1392400 -10.217419 -10.217419 -0.0013620281 -0.0003031395 -0.0011494055 -0.0026335392 -10.217419 0 1392500 -10.217419 -10.217419 -0.00039206078 -3.8682868e-05 -0.00042483696 -0.0007126625 -10.217419 0 1392600 -10.217419 -10.217419 -8.3970529e-05 -6.9831497e-05 -0.00010521874 -7.6861353e-05 -10.217419 0 1392677 -10.217419 -10.217419 -2.9326424e-08 2.4745073e-07 -8.0535467e-09 -3.2737646e-07 -10.217419 0 Loop time of 10.6139 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2173857805 -10.21741883 -10.21741883 Force two-norm initial, final = 0.022374 6.57428e-08 Force max component initial, final = 0.021689 1.30274e-08 Final line search alpha, max atom move = 0.5 6.5137e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.77 Neigh | 0.011732 | 0.011732 | 0.011732 | 0.0 | 0.11 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 0.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139130 ave 139130 max 139130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139130 Ave neighs/atom = 1199.4 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392677 -10.21947 -10.21947 -4.1722339 1.5058588 -1.061401 -12.961159 -10.21947 0 1392700 -10.219543 -10.219543 -0.40777919 -0.25675901 -0.23385091 -0.73272766 -10.219543 0 1392800 -10.219551 -10.219551 0.058390256 0.19280914 -0.18247312 0.16483475 -10.219551 0 1392900 -10.219551 -10.219551 0.0095994403 0.089706732 0.050782379 -0.11169079 -10.219551 0 1393000 -10.219551 -10.219551 0.022574427 0.068199933 -0.021245503 0.02076885 -10.219551 0 1393100 -10.219552 -10.219552 0.0030198473 0.00074494153 0.00088250901 0.0074320914 -10.219552 0 1393200 -10.219552 -10.219552 0.0012110649 -0.0035789326 0.0037710259 0.0034411014 -10.219552 0 1393300 -10.219552 -10.219552 0.0015234667 0.0037887897 -0.0017386643 0.0025202748 -10.219552 0 1393400 -10.219552 -10.219552 -0.0024647525 0.003351238 -0.0029920312 -0.0077534644 -10.219552 0 1393500 -10.219552 -10.219552 3.9769754e-05 -1.3186164e-05 -2.3168956e-06 0.00013481232 -10.219552 0 1393568 -10.219552 -10.219552 5.7396006e-06 2.2016911e-05 -4.3289722e-06 -4.69137e-07 -10.219552 0 Loop time of 13.4411 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 = -10.2194701738 -10.219551836 -10.219551836 Force two-norm initial, final = 0.035042 8.29305e-08 Force max component initial, final = 0.0339822 5.7713e-08 Final line search alpha, max atom move = 1 5.7713e-08 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 97.71 Neigh | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.17 Comm | 0.074761 | 0.074761 | 0.074761 | 0.0 | 0.56 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.01 Other | | 0.2089 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 1393568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393568 -10.222341 -10.222341 -5.6264939 1.9858933 -1.4460636 -17.419311 -10.222341 0 1393600 -10.222484 -10.222484 0.15128023 -0.23627826 0.91683081 -0.22671185 -10.222484 0 1393700 -10.222492 -10.222492 -0.017488128 -0.061853164 0.0017828871 0.0076058945 -10.222492 0 1393800 -10.222492 -10.222492 -0.0069627794 -0.007886108 -0.00039675608 -0.012605474 -10.222492 0 1393900 -10.222492 -10.222492 0.0026274456 -0.0015139668 0.0056989435 0.0036973601 -10.222492 0 1394000 -10.222492 -10.222492 -0.019746322 -0.021481504 -0.020918965 -0.016838498 -10.222492 0 1394032 -10.222492 -10.222492 -0.00011690263 0.00010697222 -0.00025771771 -0.00019996239 -10.222492 0 Loop time of 6.99395 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2223413251 -10.2224917019 -10.2224917019 Force two-norm initial, final = 0.0470879 1.08139e-06 Force max component initial, final = 0.0456623 6.75418e-07 Final line search alpha, max atom move = 0.5 3.37709e-07 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8246 | 6.8246 | 6.8246 | 0.0 | 97.58 Neigh | 0.020399 | 0.020399 | 0.020399 | 0.0 | 0.29 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 0.56 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Other | | 0.1089 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 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 : 1394032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394032 -10.225996 -10.225996 -7.0508087 2.32132 -1.8181544 -21.655592 -10.225996 0 1394100 -10.226229 -10.226229 0.059655674 0.039943146 0.020006437 0.11901744 -10.226229 0 1394200 -10.226232 -10.226232 0.042790668 -0.11094205 0.05857605 0.18073801 -10.226232 0 1394300 -10.226232 -10.226232 0.034750175 0.097674681 -0.023590153 0.030165997 -10.226232 0 1394400 -10.226232 -10.226232 -0.0057758622 0.026453616 0.00064543664 -0.044426639 -10.226232 0 1394500 -10.226232 -10.226232 0.0042154466 0.0041935389 0.0026123713 0.0058404296 -10.226232 0 1394600 -10.226232 -10.226232 0.0030501844 0.0027231733 0.0021757111 0.0042516689 -10.226232 0 1394700 -10.226232 -10.226232 0.0028584044 0.0017102542 0.0024595381 0.0044054209 -10.226232 0 1394800 -10.226232 -10.226232 -0.00013969782 -0.00011804064 -0.00017596938 -0.00012508344 -10.226232 0 1394900 -10.226232 -10.226232 -2.0139365e-06 -4.3887761e-06 -4.874849e-06 3.2218156e-06 -10.226232 0 1395000 -10.226232 -10.226232 -1.4606101e-08 -1.4053412e-07 2.7127443e-08 6.9588379e-08 -10.226232 0 1395100 -10.226232 -10.226232 -1.2044997e-07 -1.7431317e-07 -7.5347922e-08 -1.1168883e-07 -10.226232 0 1395200 -10.226232 -10.226232 4.3292499e-09 7.2426755e-09 5.8957102e-09 -1.5063588e-10 -10.226232 0 1395300 -10.226232 -10.226232 -4.5233159e-09 -2.9337689e-09 -1.3203377e-08 2.5671981e-09 -10.226232 0 1395383 -10.226232 -10.226232 9.3593872e-11 4.4605658e-11 1.324171e-10 1.0375886e-10 -10.226232 0 Loop time of 20.2922 on 1 procs for 1351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2259958839 -10.2262320198 -10.2262320198 Force two-norm initial, final = 0.0584953 4.99886e-13 Force max component initial, final = 0.0567528 3.46928e-13 Final line search alpha, max atom move = 1 3.46928e-13 Iterations, force evaluations = 1351 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 97.73 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.15 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.56 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.01 Other | | 0.3165 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139173 ave 139173 max 139173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139173 Ave neighs/atom = 1199.77 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 : 1395383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395383 -10.230402 -10.230402 -8.3387799 2.5877831 -2.1980505 -25.406072 -10.230402 0 1395400 -10.23069 -10.23069 -1.1736624 -0.99756273 -0.36280274 -2.1606216 -10.23069 0 1395500 -10.230727 -10.230727 -0.042035402 0.14267456 -0.69342476 0.424644 -10.230727 0 1395600 -10.230731 -10.230731 0.10967015 -0.067527053 0.15639222 0.24014526 -10.230731 0 1395700 -10.230732 -10.230732 -0.1169631 0.081823681 -0.1400085 -0.29270447 -10.230732 0 1395800 -10.230733 -10.230733 0.0088512996 -0.028226416 -0.005071375 0.05985169 -10.230733 0 1395900 -10.230733 -10.230733 -0.011369251 -0.012297762 -0.009840238 -0.011969754 -10.230733 0 1396000 -10.230733 -10.230733 0.0030662133 0.0023715644 0.0060693739 0.00075770171 -10.230733 0 1396100 -10.230733 -10.230733 -6.86207e-05 -0.00019171947 -6.4524982e-05 5.0382354e-05 -10.230733 0 1396200 -10.230733 -10.230733 -6.8403643e-06 5.7447998e-06 6.9840806e-06 -3.3249973e-05 -10.230733 0 1396277 -10.230733 -10.230733 3.3142145e-07 2.7297855e-06 5.2910166e-07 -2.2646228e-06 -10.230733 0 Loop time of 13.4921 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 = -10.2304019044 -10.2307331186 -10.2307331186 Force two-norm initial, final = 0.0686008 9.47232e-09 Force max component initial, final = 0.0665608 7.14861e-09 Final line search alpha, max atom move = 1 7.14861e-09 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 97.55 Neigh | 0.04273 | 0.04273 | 0.04273 | 0.0 | 0.32 Comm | 0.076326 | 0.076326 | 0.076326 | 0.0 | 0.57 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.01 Other | | 0.2097 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139209 ave 139209 max 139209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139209 Ave neighs/atom = 1200.08 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396277 -10.235468 -10.235468 -9.3373812 2.7809782 -2.4888092 -28.304313 -10.235468 0 1396300 -10.235846 -10.235846 0.75148268 0.23398538 1.2027797 0.81768298 -10.235846 0 1396400 -10.235887 -10.235887 0.057240387 -0.03495682 -0.21275703 0.41943501 -10.235887 0 1396500 -10.235888 -10.235888 0.20141682 0.17556494 0.1978933 0.23079223 -10.235888 0 1396600 -10.235888 -10.235888 0.12177186 0.16729197 0.1381734 0.059850202 -10.235888 0 1396700 -10.235889 -10.235889 0.0030462334 0.032899461 -0.00045428521 -0.023306475 -10.235889 0 1396800 -10.235889 -10.235889 0.0057787367 0.052687925 -0.0066632865 -0.028688429 -10.235889 0 1396900 -10.235889 -10.235889 0.00022341936 0.0015563915 -0.00063199553 -0.00025413791 -10.235889 0 1397000 -10.235889 -10.235889 -0.00086197635 -0.00084447423 -0.00086757658 -0.00087387822 -10.235889 0 1397100 -10.235889 -10.235889 -1.7922013e-05 4.9237671e-05 2.2485135e-05 -0.00012548885 -10.235889 0 1397173 -10.235889 -10.235889 -5.6598397e-05 -5.4245363e-05 -6.0668607e-05 -5.4881222e-05 -10.235889 0 Loop time of 13.4986 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 = -10.2354681233 -10.2358888193 -10.2358888193 Force two-norm initial, final = 0.0764152 3.05914e-07 Force max component initial, final = 0.0741266 1.5883e-07 Final line search alpha, max atom move = 1 1.5883e-07 Iterations, force evaluations = 896 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.171 | 13.171 | 13.171 | 0.0 | 97.57 Neigh | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.30 Comm | 0.076314 | 0.076314 | 0.076314 | 0.0 | 0.57 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.01 Other | | 0.2095 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139223 ave 139223 max 139223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139223 Ave neighs/atom = 1200.2 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 : 1397173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397173 -10.240994 -10.240994 -9.9438675 2.7860901 -2.7046871 -29.913005 -10.240994 0 1397200 -10.241419 -10.241419 5.7002427 0.15024884 6.1180875 10.832392 -10.241419 0 1397300 -10.241473 -10.241473 0.3025124 1.1384656 -0.21716679 -0.013761624 -10.241473 0 1397400 -10.241474 -10.241474 -0.0094904492 -0.014297647 -0.009401403 -0.0047722974 -10.241474 0 1397500 -10.241474 -10.241474 -0.0032831135 -0.010942953 -0.022547551 0.023641163 -10.241474 0 1397600 -10.241474 -10.241474 -0.00016774305 3.4602106e-05 -0.00017125454 -0.00036657672 -10.241474 0 1397700 -10.241474 -10.241474 -0.00025608436 7.461754e-05 -0.00047204277 -0.00037082785 -10.241474 0 1397800 -10.241474 -10.241474 -0.000297268 -0.00036870633 -0.00030590327 -0.00021719438 -10.241474 0 1397884 -10.241474 -10.241474 -3.9040186e-07 -2.4319035e-05 -3.1734532e-05 5.4882361e-05 -10.241474 0 Loop time of 10.7339 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2409941048 -10.2414736492 -10.2414736492 Force two-norm initial, final = 0.0807445 3.80369e-07 Force max component initial, final = 0.0783078 1.43681e-07 Final line search alpha, max atom move = 0.5 7.18406e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.31 Neigh | 0.059973 | 0.059973 | 0.059973 | 0.0 | 0.56 Comm | 0.061937 | 0.061937 | 0.061937 | 0.0 | 0.58 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.01 Other | | 0.1654 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139075 ave 139075 max 139075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139075 Ave neighs/atom = 1198.92 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 : 1397884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397884 -10.2466 -10.2466 -9.9072158 2.5545758 -2.7765184 -29.499705 -10.2466 0 1397900 -10.247005 -10.247005 -5.4718151 -2.061358 -3.5088102 -10.845277 -10.247005 0 1398000 -10.247066 -10.247066 -0.56109765 -0.5033767 -1.3868398 0.2069236 -10.247066 0 1398100 -10.247071 -10.247071 0.63926718 0.45605176 1.1421701 0.31957971 -10.247071 0 1398200 -10.247073 -10.247073 -0.010416945 -0.028264996 0.023184082 -0.026169922 -10.247073 0 1398300 -10.247073 -10.247073 0.0010681802 -0.0010280105 0.0071624286 -0.0029298775 -10.247073 0 1398400 -10.247073 -10.247073 4.12812e-05 -0.0014472811 -0.0021717328 0.0037428575 -10.247073 0 1398500 -10.247073 -10.247073 0.0010757794 0.0015351248 0.0015567742 0.00013543915 -10.247073 0 1398600 -10.247073 -10.247073 -0.00017778916 -0.00028319018 -6.9786424e-05 -0.00018039089 -10.247073 0 1398700 -10.247073 -10.247073 0.00010996991 3.902609e-05 0.00026519363 2.569e-05 -10.247073 0 1398728 -10.247073 -10.247073 -0.00016342024 -0.00016582949 -6.4508269e-05 -0.00025992295 -10.247073 0 Loop time of 12.772 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2466002381 -10.2470727137 -10.2470727137 Force two-norm initial, final = 0.0796123 8.51396e-07 Force max component initial, final = 0.0771931 6.80198e-07 Final line search alpha, max atom move = 1 6.80198e-07 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 97.43 Neigh | 0.05592 | 0.05592 | 0.05592 | 0.0 | 0.44 Comm | 0.072944 | 0.072944 | 0.072944 | 0.0 | 0.57 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.01 Other | | 0.1978 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 1398728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398728 -10.25166 -10.25166 -8.7472317 2.163371 -2.5334623 -25.871604 -10.25166 0 1398800 -10.252022 -10.252022 0.0044350342 0.1285333 0.058166358 -0.17339456 -10.252022 0 1398900 -10.252028 -10.252028 -0.029729887 0.010283923 -0.13626047 0.036786888 -10.252028 0 1399000 -10.252028 -10.252028 0.0090934848 -0.060593678 0.0093326627 0.07854147 -10.252028 0 1399100 -10.252028 -10.252028 -0.016380729 -0.027385912 -0.0083677415 -0.013388534 -10.252028 0 1399200 -10.252028 -10.252028 0.0030513154 0.0015649012 0.00023806597 0.007350979 -10.252028 0 1399300 -10.252028 -10.252028 -0.00072977581 0.0021660378 -0.00055908532 -0.0037962799 -10.252028 0 1399400 -10.252028 -10.252028 -0.0020433326 -0.0077797888 0.00097000893 0.0006797819 -10.252028 0 1399500 -10.252028 -10.252028 9.7962101e-05 0.00018358543 0.00013365775 -2.3356884e-05 -10.252028 0 1399600 -10.252028 -10.252028 0.00010204111 0.00011154315 3.7439456e-05 0.00015714073 -10.252028 0 1399637 -10.252028 -10.252028 4.2726041e-05 -5.6828525e-05 2.2629379e-05 0.00016237727 -10.252028 0 Loop time of 13.7252 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2516600568 -10.2520277677 -10.2520277677 Force two-norm initial, final = 0.0698456 4.55675e-07 Force max component initial, final = 0.0676718 4.24757e-07 Final line search alpha, max atom move = 1 4.24757e-07 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.401 | 13.401 | 13.401 | 0.0 | 97.63 Neigh | 0.034034 | 0.034034 | 0.034034 | 0.0 | 0.25 Comm | 0.077008 | 0.077008 | 0.077008 | 0.0 | 0.56 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.2125 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139184 ave 139184 max 139184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139184 Ave neighs/atom = 1199.86 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 : 1399637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399637 -10.255301 -10.255301 -6.1918017 1.5323738 -1.8998714 -18.207908 -10.255301 0 1399700 -10.255481 -10.255481 -0.1006673 -0.26487159 -0.12447585 0.087345523 -10.255481 0 1399800 -10.255485 -10.255485 -0.035061623 -0.0038346525 0.0037056261 -0.10505584 -10.255485 0 1399900 -10.255485 -10.255485 0.013106609 0.024572944 0.065605847 -0.050858963 -10.255485 0 1400000 -10.255485 -10.255485 -0.00022204659 -2.5377876e-05 0.0012856042 -0.0019263661 -10.255485 0 1400100 -10.255485 -10.255485 0.00019535165 -0.00011210221 0.00021593505 0.00048222211 -10.255485 0 1400200 -10.255485 -10.255485 -2.4366187e-05 -1.1452201e-05 -1.6646043e-05 -4.5000316e-05 -10.255485 0 1400300 -10.255485 -10.255485 9.0263189e-07 -1.1520316e-06 1.843472e-06 2.0164552e-06 -10.255485 0 1400343 -10.255485 -10.255485 4.3505442e-09 7.2331476e-09 1.4808262e-08 -8.9897772e-09 -10.255485 0 Loop time of 10.6375 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2553009528 -10.2554847142 -10.2554847142 Force two-norm initial, final = 0.0492132 4.2605e-10 Force max component initial, final = 0.0476095 9.58093e-11 Final line search alpha, max atom move = 0.5 4.79046e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 97.64 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 0.24 Comm | 0.059773 | 0.059773 | 0.059773 | 0.0 | 0.56 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139311 ave 139311 max 139311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139311 Ave neighs/atom = 1200.96 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 : 1400343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400343 -10.256622 -10.256622 -2.1320593 0.72307741 -0.83985686 -6.2793985 -10.256622 0 1400400 -10.25665 -10.25665 -0.11787513 -0.38123869 0.078891834 -0.051278526 -10.25665 0 1400500 -10.256651 -10.256651 -0.0094967275 -0.38063784 0.064398189 0.28774947 -10.256651 0 1400600 -10.256651 -10.256651 -0.0063280149 -0.053937616 -0.010731818 0.045685389 -10.256651 0 1400700 -10.256651 -10.256651 -0.0077004856 -0.041094305 -0.021440384 0.039433233 -10.256651 0 1400800 -10.256651 -10.256651 -0.022277362 -0.029721191 -0.015991217 -0.021119679 -10.256651 0 1400900 -10.256651 -10.256651 -0.0010689066 0.0015760701 0.0016794639 -0.0064622539 -10.256651 0 1401000 -10.256651 -10.256651 0.0027504195 0.003551053 0.0025052602 0.0021949454 -10.256651 0 1401060 -10.256651 -10.256651 2.6410398e-07 4.4810001e-06 -1.6000724e-05 1.2312036e-05 -10.256651 0 Loop time of 10.7721 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2566223638 -10.2566512152 -10.2566512152 Force two-norm initial, final = 0.0172188 2.88061e-07 Force max component initial, final = 0.0164153 5.61576e-08 Final line search alpha, max atom move = 0.5 2.80788e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.82 Neigh | 0.0072608 | 0.0072608 | 0.0072608 | 0.0 | 0.07 Comm | 0.059768 | 0.059768 | 0.059768 | 0.0 | 0.55 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.1666 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401060 -10.255164 -10.255164 2.7702686 -0.26190533 0.47713209 8.0955791 -10.255164 0 1401100 -10.255202 -10.255202 -0.27702383 0.030828283 -0.61980419 -0.24209557 -10.255202 0 1401200 -10.255204 -10.255204 -0.044504029 -0.14261695 0.11584155 -0.10673668 -10.255204 0 1401300 -10.255205 -10.255205 -0.074860102 -0.071230653 0.12936194 -0.2827116 -10.255205 0 1401400 -10.255205 -10.255205 -0.011086961 -0.0033034497 -0.022295056 -0.007662377 -10.255205 0 1401500 -10.255205 -10.255205 0.00071568928 0.0040611682 -0.0042259492 0.0023118489 -10.255205 0 1401600 -10.255205 -10.255205 0.0001524928 -0.00074172719 0.0010363901 0.00016281554 -10.255205 0 1401700 -10.255205 -10.255205 -4.9678859e-07 1.9513772e-05 -1.5473466e-05 -5.5306719e-06 -10.255205 0 1401800 -10.255205 -10.255205 2.2379441e-06 3.6215013e-06 2.3358637e-06 7.5646743e-07 -10.255205 0 1401900 -10.255205 -10.255205 2.3641766e-06 7.9595497e-06 -1.8600255e-06 9.9300571e-07 -10.255205 0 1402000 -10.255205 -10.255205 2.5906462e-07 4.5364057e-07 -4.7604207e-08 3.711575e-07 -10.255205 0 1402100 -10.255205 -10.255205 8.0204064e-09 -6.7394339e-09 1.7745828e-08 1.3054825e-08 -10.255205 0 1402136 -10.255205 -10.255205 3.5794459e-08 6.0698214e-09 5.6999021e-08 4.4314535e-08 -10.255205 0 Loop time of 16.2114 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.255164195 -10.255205112 -10.255205112 Force two-norm initial, final = 0.0218736 1.90164e-10 Force max component initial, final = 0.0211615 1.49005e-10 Final line search alpha, max atom move = 1 1.49005e-10 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.853 | 15.853 | 15.853 | 0.0 | 97.79 Neigh | 0.016686 | 0.016686 | 0.016686 | 0.0 | 0.10 Comm | 0.089432 | 0.089432 | 0.089432 | 0.0 | 0.55 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.2513 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139286 ave 139286 max 139286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139286 Ave neighs/atom = 1200.74 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402136 -10.251275 -10.251275 7.3851264 -1.2205452 1.7379712 21.637953 -10.251275 0 1402200 -10.251498 -10.251498 0.086741552 0.27789272 0.16926117 -0.18692924 -10.251498 0 1402300 -10.251501 -10.251501 0.0064491518 0.03733453 -0.0126352 -0.0053518739 -10.251501 0 1402400 -10.251501 -10.251501 0.01514041 0.029544469 0.0053270242 0.010549736 -10.251501 0 1402500 -10.251501 -10.251501 0.00081403664 0.0097126844 0.00012322835 -0.0073938028 -10.251501 0 1402600 -10.251501 -10.251501 -0.00020258002 -9.5781572e-05 -0.00034396141 -0.00016799709 -10.251501 0 1402700 -10.251501 -10.251501 0.00091985021 5.4289622e-05 0.00094601531 0.0017592457 -10.251501 0 1402800 -10.251501 -10.251501 7.7115135e-09 -8.2082777e-07 1.6284556e-06 -7.8449327e-07 -10.251501 0 1402857 -10.251501 -10.251501 1.5244472e-08 5.8919327e-08 -5.6760132e-08 4.3574221e-08 -10.251501 0 Loop time of 10.8658 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2512750927 -10.2515012105 -10.2515012105 Force two-norm initial, final = 0.0582634 1.48789e-09 Force max component initial, final = 0.056566 3.06126e-10 Final line search alpha, max atom move = 0.5 1.53063e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.67 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 0.21 Comm | 0.060294 | 0.060294 | 0.060294 | 0.0 | 0.55 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.01 Other | | 0.1685 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139174 ave 139174 max 139174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139174 Ave neighs/atom = 1199.78 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 : 1402857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402857 -10.245904 -10.245904 10.541998 -2.1364124 2.5853177 31.177088 -10.245904 0 1402900 -10.246321 -10.246321 -0.1836495 0.23928534 -0.96730696 0.17707311 -10.246321 0 1403000 -10.246344 -10.246344 -0.091097191 -0.052004618 -0.33371423 0.11242727 -10.246344 0 1403100 -10.246345 -10.246345 -0.020976581 0.033433615 -0.063783914 -0.032579443 -10.246345 0 1403200 -10.246345 -10.246345 0.018018536 -0.025128664 0.13973182 -0.06054755 -10.246345 0 1403300 -10.246345 -10.246345 0.0010636877 0.002815982 0.00063086528 -0.00025578421 -10.246345 0 1403400 -10.246345 -10.246345 0.0012886786 0.00049599086 0.0012216181 0.0021484269 -10.246345 0 1403500 -10.246345 -10.246345 5.4330193e-06 -9.0203998e-05 -4.2437571e-06 0.00011074681 -10.246345 0 1403600 -10.246345 -10.246345 -4.9772085e-06 -0.0001200742 -0.0001032482 0.00020839078 -10.246345 0 1403700 -10.246345 -10.246345 1.7601343e-05 1.0414339e-05 1.4152326e-05 2.8237364e-05 -10.246345 0 1403800 -10.246345 -10.246345 7.5961642e-06 1.1858886e-05 9.4108114e-06 1.5187949e-06 -10.246345 0 1403868 -10.246345 -10.246345 -1.0885774e-05 -1.3638818e-05 -1.2069017e-05 -6.949488e-06 -10.246345 0 Loop time of 15.2589 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2459037507 -10.2463452994 -10.2463452994 Force two-norm initial, final = 0.0839834 5.11113e-08 Force max component initial, final = 0.0815238 3.56816e-08 Final line search alpha, max atom move = 1 3.56816e-08 Iterations, force evaluations = 1011 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.903 | 14.903 | 14.903 | 0.0 | 97.67 Neigh | 0.033478 | 0.033478 | 0.033478 | 0.0 | 0.22 Comm | 0.085214 | 0.085214 | 0.085214 | 0.0 | 0.56 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.2358 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139110 ave 139110 max 139110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139110 Ave neighs/atom = 1199.22 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 : 1403868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403868 -10.240026 -10.240026 12.040196 -2.7626084 2.9814095 35.901786 -10.240026 0 1403900 -10.240547 -10.240547 0.24981336 0.2332732 0.27471666 0.24145022 -10.240547 0 1404000 -10.240576 -10.240576 0.2969498 -0.016461199 0.063981064 0.84332953 -10.240576 0 1404100 -10.24058 -10.24058 -0.026111323 0.012983193 0.2706228 -0.36193996 -10.24058 0 1404200 -10.240587 -10.240587 0.70320137 1.7246999 -1.1035169 1.488421 -10.240587 0 1404300 -10.240589 -10.240589 -0.019859426 -0.010450434 -0.019339352 -0.029788491 -10.240589 0 1404400 -10.240589 -10.240589 -0.031625597 -0.031814588 -0.030776627 -0.032285578 -10.240589 0 1404500 -10.240589 -10.240589 0.014268118 0.024901317 0.0049619647 0.012941071 -10.240589 0 1404600 -10.240589 -10.240589 0.013241086 0.045493283 0.0074123715 -0.013182397 -10.240589 0 1404700 -10.240589 -10.240589 -0.00051675255 0.00080593004 -0.0020465893 -0.00030959845 -10.240589 0 1404800 -10.240589 -10.240589 -0.00095689787 -0.0015802221 0.0010424676 -0.0023329391 -10.240589 0 1404900 -10.240589 -10.240589 -0.0024418632 0.0011589571 -0.0053028916 -0.003181655 -10.240589 0 1405000 -10.240589 -10.240589 -0.00010245867 -9.9884175e-05 -0.00010732592 -0.00010016592 -10.240589 0 1405073 -10.240589 -10.240589 7.2103626e-05 7.6724032e-05 1.9627828e-05 0.00011995902 -10.240589 0 Loop time of 18.1543 on 1 procs for 1205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2400256438 -10.2405887355 -10.2405887355 Force two-norm initial, final = 0.0967396 3.77195e-07 Force max component initial, final = 0.0939123 3.13769e-07 Final line search alpha, max atom move = 1 3.13769e-07 Iterations, force evaluations = 1205 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.741 | 17.741 | 17.741 | 0.0 | 97.72 Neigh | 0.029472 | 0.029472 | 0.029472 | 0.0 | 0.16 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.56 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.01 Other | | 0.2812 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139018 ave 139018 max 139018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139018 Ave neighs/atom = 1198.43 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 : 1405073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405073 -10.234311 -10.234311 12.079471 -3.1093165 2.9718762 36.375854 -10.234311 0 1405100 -10.234827 -10.234827 -0.59749939 -0.57767444 -0.85415157 -0.36067217 -10.234827 0 1405200 -10.234875 -10.234875 -0.16076723 -0.19981503 0.020527804 -0.30301446 -10.234875 0 1405300 -10.234876 -10.234876 0.21086247 0.256183 0.32178474 0.054619663 -10.234876 0 1405400 -10.234877 -10.234877 -0.16205407 -0.30479313 -0.11125504 -0.070114032 -10.234877 0 1405500 -10.234878 -10.234878 0.041654869 0.15951975 -0.064298133 0.029742989 -10.234878 0 1405600 -10.234878 -10.234878 0.00020818128 -0.0013751186 0.0020293205 -2.9658013e-05 -10.234878 0 1405689 -10.234878 -10.234878 8.4132845e-05 -5.2224322e-06 0.00013445421 0.00012316675 -10.234878 0 Loop time of 9.27008 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2343106442 -10.2348777691 -10.2348777691 Force two-norm initial, final = 0.0980613 4.85823e-07 Force max component initial, final = 0.0951923 3.51985e-07 Final line search alpha, max atom move = 1 3.51985e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0428 | 9.0428 | 9.0428 | 0.0 | 97.55 Neigh | 0.029651 | 0.029651 | 0.029651 | 0.0 | 0.32 Comm | 0.052836 | 0.052836 | 0.052836 | 0.0 | 0.57 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.01 Other | | 0.144 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138946 ave 138946 max 138946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138946 Ave neighs/atom = 1197.81 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 : 1405689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405689 -10.229124 -10.229124 11.207222 -3.1699547 2.7345622 34.057057 -10.229124 0 1405700 -10.22952 -10.22952 -0.090688164 0.64975846 -5.1375001 4.2156771 -10.22952 0 1405800 -10.229613 -10.229613 -0.085157333 0.095346708 0.26867443 -0.61949314 -10.229613 0 1405900 -10.229617 -10.229617 0.091002421 0.071330496 -0.029141651 0.23081842 -10.229617 0 1406000 -10.229617 -10.229617 0.026805595 0.01743762 0.013047191 0.049931975 -10.229617 0 1406100 -10.229617 -10.229617 -0.0012755797 0.0031722229 -0.0023341242 -0.0046648379 -10.229617 0 1406200 -10.229617 -10.229617 -4.8245427e-05 -0.00010326859 -1.3280279e-05 -2.8187416e-05 -10.229617 0 1406265 -10.229617 -10.229617 2.2253796e-05 7.6277581e-05 -8.4458461e-05 7.4942266e-05 -10.229617 0 Loop time of 8.74329 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2291238868 -10.2296166383 -10.2296166383 Force two-norm initial, final = 0.0918502 3.57888e-07 Force max component initial, final = 0.0891631 2.21197e-07 Final line search alpha, max atom move = 1 2.21197e-07 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4942 | 8.4942 | 8.4942 | 0.0 | 97.15 Neigh | 0.062844 | 0.062844 | 0.062844 | 0.0 | 0.72 Comm | 0.051273 | 0.051273 | 0.051273 | 0.0 | 0.59 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Other | | 0.1342 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139162 ave 139162 max 139162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139162 Ave neighs/atom = 1199.67 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 : 1406265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406265 -10.224639 -10.224639 9.7997559 -2.9876862 2.3581501 30.028804 -10.224639 0 1406300 -10.224996 -10.224996 -2.0057223 0.34259263 -0.60733669 -5.7524228 -10.224996 0 1406400 -10.225022 -10.225022 0.13162733 0.29843713 0.089158417 0.0072864524 -10.225022 0 1406500 -10.225022 -10.225022 -0.012859626 0.084116919 -0.04033182 -0.082363977 -10.225022 0 1406600 -10.225022 -10.225022 -0.027730247 0.012050251 -0.059826952 -0.03541404 -10.225022 0 1406700 -10.225022 -10.225022 0.015473321 -0.010346128 0.042822076 0.013944015 -10.225022 0 1406800 -10.225022 -10.225022 0.0082498874 -0.0019411002 0.020758567 0.0059321953 -10.225022 0 1406900 -10.225022 -10.225022 0.002213853 0.0012725691 0.0040767803 0.0012922097 -10.225022 0 1407000 -10.225022 -10.225022 0.0021141529 -0.0015781588 0.0073747955 0.00054582208 -10.225022 0 1407100 -10.225022 -10.225022 0.0016882734 0.003847391 2.5902926e-05 0.0011915262 -10.225022 0 1407200 -10.225022 -10.225022 0.00075113448 0.00022142277 0.0011847521 0.00084722857 -10.225022 0 1407300 -10.225022 -10.225022 0.00012718675 0.00034432925 -6.6159766e-05 0.00010339077 -10.225022 0 1407322 -10.225022 -10.225022 -6.8262026e-07 -8.758921e-07 -8.0356387e-07 -3.684048e-07 -10.225022 0 Loop time of 15.9492 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2246386592 -10.2250222634 -10.2250222634 Force two-norm initial, final = 0.0810224 1.15311e-07 Force max component initial, final = 0.0786498 2.57841e-08 Final line search alpha, max atom move = 0.5 1.28921e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 97.72 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 0.16 Comm | 0.088461 | 0.088461 | 0.088461 | 0.0 | 0.55 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.2474 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139067 ave 139067 max 139067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139067 Ave neighs/atom = 1198.85 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 : 1407322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407322 -10.220923 -10.220923 8.1537888 -2.6506181 1.9335223 25.178462 -10.220923 0 1407400 -10.221186 -10.221186 -0.16342499 -0.45558082 0.33878019 -0.37347434 -10.221186 0 1407500 -10.221195 -10.221195 -0.0065745175 -0.018778135 0.0096520116 -0.01059743 -10.221195 0 1407600 -10.221195 -10.221195 -0.0077982801 0.019487145 0.00013389301 -0.043015878 -10.221195 0 1407700 -10.221195 -10.221195 -0.016815736 -0.0199694 -0.022365766 -0.0081120434 -10.221195 0 1407800 -10.221195 -10.221195 -0.0012967152 -0.00093530017 -0.00070045016 -0.0022543952 -10.221195 0 1407900 -10.221195 -10.221195 -0.00038032865 -9.715364e-05 -7.3389976e-07 -0.0010430984 -10.221195 0 1408000 -10.221195 -10.221195 6.8250551e-05 0.00043265246 0.00026938157 -0.00049728238 -10.221195 0 1408029 -10.221195 -10.221195 -1.287753e-08 -1.7170985e-07 1.3044517e-07 2.6320896e-09 -10.221195 0 Loop time of 10.6407 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2209233475 -10.2211947741 -10.2211947741 Force two-norm initial, final = 0.0679634 2.1524e-08 Force max component initial, final = 0.065971 5.2655e-09 Final line search alpha, max atom move = 0.5 2.63275e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.68 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.21 Comm | 0.059822 | 0.059822 | 0.059822 | 0.0 | 0.56 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139063 ave 139063 max 139063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139063 Ave neighs/atom = 1198.82 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 : 1408029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408029 -10.217997 -10.217997 6.4143574 -2.1959696 1.4983566 19.940685 -10.217997 0 1408100 -10.218169 -10.218169 0.49446103 0.42190359 0.50808855 0.55339096 -10.218169 0 1408200 -10.218169 -10.218169 -0.0028813206 0.0073071899 -0.0064495546 -0.0095015972 -10.218169 0 1408300 -10.218169 -10.218169 -0.0014570185 -0.0041461559 -0.0011372441 0.0009123446 -10.218169 0 1408370 -10.218169 -10.218169 -0.00012729146 -0.00058389674 0.00023240166 -3.0379299e-05 -10.218169 0 Loop time of 5.13213 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2179970305 -10.2181692994 -10.2181692994 Force two-norm initial, final = 0.0538478 1.66545e-06 Force max component initial, final = 0.0522642 1.53084e-06 Final line search alpha, max atom move = 1 1.53084e-06 Iterations, force evaluations = 341 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9963 | 4.9963 | 4.9963 | 0.0 | 97.35 Neigh | 0.025708 | 0.025708 | 0.025708 | 0.0 | 0.50 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 0.58 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.08002 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139072 ave 139072 max 139072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139072 Ave neighs/atom = 1198.9 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 : 1408370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408370 -10.215855 -10.215855 4.6844657 -1.6505687 1.0934834 14.610482 -10.215855 0 1408400 -10.215941 -10.215941 0.056471168 0.19659975 -0.096109946 0.068923706 -10.215941 0 1408500 -10.215949 -10.215949 -0.098523534 -0.037866887 -0.20441079 -0.053292929 -10.215949 0 1408600 -10.215949 -10.215949 0.019825804 0.017929648 0.039550768 0.0019969953 -10.215949 0 1408700 -10.215949 -10.215949 -0.0054114853 -0.0071569415 -0.0055926108 -0.0034849035 -10.215949 0 1408800 -10.215949 -10.215949 6.0431303e-05 8.9663916e-05 0.00016125896 -6.9628965e-05 -10.215949 0 1408900 -10.215949 -10.215949 2.7889167e-06 3.6499561e-06 3.0322397e-06 1.6845543e-06 -10.215949 0 1409000 -10.215949 -10.215949 4.4479634e-08 4.2339505e-08 2.3323654e-08 6.7775744e-08 -10.215949 0 1409022 -10.215949 -10.215949 -1.8829899e-07 5.2338271e-07 -3.8215421e-07 -7.0612548e-07 -10.215949 0 Loop time of 9.82499 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2158551184 -10.215949196 -10.215949196 Force two-norm initial, final = 0.0394691 2.51633e-09 Force max component initial, final = 0.0383039 1.85122e-09 Final line search alpha, max atom move = 1 1.85122e-09 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6019 | 9.6019 | 9.6019 | 0.0 | 97.73 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.15 Comm | 0.054481 | 0.054481 | 0.054481 | 0.0 | 0.55 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.1528 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139092 ave 139092 max 139092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139092 Ave neighs/atom = 1199.07 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409022 -10.214486 -10.214486 2.9782333 -1.0772423 0.69090334 9.3210389 -10.214486 0 1409100 -10.214525 -10.214525 -0.01094812 0.070889739 -0.034319509 -0.069414591 -10.214525 0 1409200 -10.214525 -10.214525 -0.032602487 -0.038949919 -0.081718682 0.022861141 -10.214525 0 1409300 -10.214526 -10.214526 -0.013482038 -0.018709921 0.052206989 -0.073943182 -10.214526 0 1409400 -10.214526 -10.214526 -0.024657678 -0.031557313 -0.0052074269 -0.037208296 -10.214526 0 1409500 -10.214526 -10.214526 0.0010800151 0.00063212409 0.001099983 0.0015079381 -10.214526 0 1409600 -10.214526 -10.214526 -0.0012200001 -0.0018343934 -0.00059783795 -0.0012277691 -10.214526 0 1409700 -10.214526 -10.214526 4.1542098e-05 2.5175178e-05 7.6781329e-05 2.2669787e-05 -10.214526 0 1409728 -10.214526 -10.214526 -1.5383803e-07 6.6601706e-08 -7.943799e-07 2.6626412e-07 -10.214526 0 Loop time of 10.6454 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2144861241 -10.2145255243 -10.2145255243 Force two-norm initial, final = 0.0251934 1.71415e-07 Force max component initial, final = 0.0244415 3.88208e-08 Final line search alpha, max atom move = 0.5 1.94104e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 97.74 Neigh | 0.014533 | 0.014533 | 0.014533 | 0.0 | 0.14 Comm | 0.059094 | 0.059094 | 0.059094 | 0.0 | 0.56 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.1656 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139110 ave 139110 max 139110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139110 Ave neighs/atom = 1199.22 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409728 -10.21388 -10.21388 1.3313926 -0.4608048 0.3062879 4.1486947 -10.21388 0 1409800 -10.213889 -10.213889 0.052719172 0.053796982 0.052503416 0.051857118 -10.213889 0 1409900 -10.213889 -10.213889 -0.0041821695 -0.00066962895 0.010835911 -0.022712791 -10.213889 0 1410000 -10.213889 -10.213889 2.1629686e-05 -0.00016766439 0.0013855201 -0.0011529666 -10.213889 0 1410083 -10.213889 -10.213889 2.51311e-08 3.3323825e-06 -2.9289567e-06 -3.2803253e-07 -10.213889 0 Loop time of 5.32433 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2138803784 -10.2138890039 -10.2138890039 Force two-norm initial, final = 0.011228 6.04521e-08 Force max component initial, final = 0.01088 1.46079e-08 Final line search alpha, max atom move = 0.5 7.30397e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2037 | 5.2037 | 5.2037 | 0.0 | 97.73 Neigh | 0.007401 | 0.007401 | 0.007401 | 0.0 | 0.14 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 0.56 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Other | | 0.08306 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410083 -10.214033 -10.214033 -0.28945492 0.12837428 -0.062637615 -0.93410144 -10.214033 0 1410100 -10.214034 -10.214034 0.34161253 0.30833492 0.19289818 0.52360449 -10.214034 0 1410200 -10.214034 -10.214034 0.064953767 0.0071785113 0.080909575 0.10677322 -10.214034 0 1410300 -10.214034 -10.214034 0.0034708492 0.00058451997 0.0003615142 0.0094665135 -10.214034 0 1410400 -10.214034 -10.214034 0.00048706828 -0.0012519044 0.0011968801 0.0015162292 -10.214034 0 1410438 -10.214034 -10.214034 -3.2448028e-07 -1.8418523e-05 2.4886257e-05 -7.4411748e-06 -10.214034 0 Loop time of 5.33798 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2140330508 -10.2140343535 -10.2140343535 Force two-norm initial, final = 0.0026385 5.39164e-07 Force max component initial, final = 0.00244984 1.19791e-07 Final line search alpha, max atom move = 0.5 5.98955e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2245 | 5.2245 | 5.2245 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 0.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.08349 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410438 -10.214946 -10.214946 -1.8422593 0.70593736 -0.40857786 -5.8241374 -10.214946 0 1410500 -10.214962 -10.214962 0.018374483 0.049342086 0.043468113 -0.03768675 -10.214962 0 1410600 -10.214963 -10.214963 -0.0015455193 -0.010362994 -0.0054675883 0.011194024 -10.214963 0 1410700 -10.214963 -10.214963 0.00036796475 -0.00052158589 0.00083115734 0.00079432278 -10.214963 0 1410793 -10.214963 -10.214963 -5.3126795e-06 6.0173551e-07 -1.0070078e-05 -6.469696e-06 -10.214963 0 Loop time of 5.33825 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2149458524 -10.2149626641 -10.2149626641 Force two-norm initial, final = 0.0157585 6.97471e-07 Force max component initial, final = 0.0152746 1.68359e-07 Final line search alpha, max atom move = 0.5 8.41795e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2173 | 5.2173 | 5.2173 | 0.0 | 97.74 Neigh | 0.0074718 | 0.0074718 | 0.0074718 | 0.0 | 0.14 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 0.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Other | | 0.08299 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410793 -10.216627 -10.216627 -3.4156971 1.2208716 -0.79623125 -10.671732 -10.216627 0 1410800 -10.216664 -10.216664 -0.32562881 -0.57805517 -0.81320604 0.41437477 -10.216664 0 1410900 -10.21668 -10.21668 0.025038341 0.38902015 -0.071060679 -0.24284444 -10.21668 0 1411000 -10.216681 -10.216681 -0.044797214 -0.019560254 -0.16475509 0.049923705 -10.216681 0 1411100 -10.216681 -10.216681 0.14537719 0.22797329 0.14123334 0.066924949 -10.216681 0 1411200 -10.216682 -10.216682 0.12026264 0.087088376 0.18496855 0.08873101 -10.216682 0 1411300 -10.216682 -10.216682 -0.00019924627 0.00026746735 -0.00034963801 -0.00051556815 -10.216682 0 1411400 -10.216682 -10.216682 -0.00042700261 -0.00075324304 -0.00099918984 0.00047142505 -10.216682 0 1411498 -10.216682 -10.216682 -2.5022615e-07 3.7238494e-08 -1.819989e-06 1.032072e-06 -10.216682 0 Loop time of 10.6191 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2166268994 -10.2166815606 -10.2166815606 Force two-norm initial, final = 0.0288304 6.85134e-09 Force max component initial, final = 0.0279858 4.77211e-09 Final line search alpha, max atom move = 0.5 2.38606e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.74 Neigh | 0.014618 | 0.014618 | 0.014618 | 0.0 | 0.14 Comm | 0.05941 | 0.05941 | 0.05941 | 0.0 | 0.56 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139097 ave 139097 max 139097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139097 Ave neighs/atom = 1199.11 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 : 1411498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411498 -10.219087 -10.219087 -4.8765495 1.7096431 -1.1220681 -15.217224 -10.219087 0 1411500 -10.219093 -10.219093 -1.5959593 -2.1732734 -2.1253634 -0.489241 -10.219093 0 1411600 -10.2192 -10.2192 0.030243537 0.057299042 0.15698959 -0.12355802 -10.2192 0 1411700 -10.219201 -10.219201 -0.075525874 -0.085519202 -0.21098927 0.06993085 -10.219201 0 1411800 -10.219201 -10.219201 0.043649266 0.029987476 0.088574375 0.012385947 -10.219201 0 1411900 -10.219201 -10.219201 0.032207117 0.085633891 0.0059252986 0.0050621623 -10.219201 0 1412000 -10.219201 -10.219201 -0.0015062188 -0.0012929108 -0.0014242838 -0.0018014617 -10.219201 0 1412100 -10.219201 -10.219201 0.002036592 0.0033650902 0.002973762 -0.00022907614 -10.219201 0 1412200 -10.219201 -10.219201 -0.00017654143 -0.00045354896 0.00022973962 -0.00030581496 -10.219201 0 1412210 -10.219201 -10.219201 1.9937555e-06 3.6399609e-06 -5.4972665e-07 2.8910322e-06 -10.219201 0 Loop time of 10.7157 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2190872236 -10.2192007134 -10.2192007134 Force two-norm initial, final = 0.0411011 2.59363e-07 Force max component initial, final = 0.0398999 6.89002e-08 Final line search alpha, max atom move = 0.5 3.44501e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 97.74 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 0.14 Comm | 0.059486 | 0.059486 | 0.059486 | 0.0 | 0.56 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.1668 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139126 ave 139126 max 139126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139126 Ave neighs/atom = 1199.36 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412210 -10.222334 -10.222334 -6.3356954 2.0946582 -1.4744996 -19.627245 -10.222334 0 1412300 -10.222525 -10.222525 -0.67075451 -1.2176178 0.19845408 -0.9930998 -10.222525 0 1412400 -10.222526 -10.222526 -0.016418671 -0.049994885 0.0083548972 -0.0076160263 -10.222526 0 1412500 -10.222526 -10.222526 -0.0015351579 -0.0038200083 0.00013281938 -0.00091828472 -10.222526 0 1412600 -10.222526 -10.222526 -0.003444684 -0.015260592 -0.0061778629 0.011104403 -10.222526 0 1412700 -10.222526 -10.222526 -0.00017014021 -9.8230444e-05 0.00020035266 -0.00061254284 -10.222526 0 1412800 -10.222526 -10.222526 -1.2656597e-06 2.24869e-08 -1.7681673e-06 -2.0512988e-06 -10.222526 0 1412900 -10.222526 -10.222526 -5.5927098e-07 -1.2673971e-07 -1.221182e-06 -3.2989122e-07 -10.222526 0 1413000 -10.222526 -10.222526 1.2374471e-07 2.0341397e-07 1.9762148e-07 -2.980131e-08 -10.222526 0 1413100 -10.222526 -10.222526 1.3821656e-08 -9.7910133e-09 1.6139284e-08 3.5116698e-08 -10.222526 0 1413200 -10.222526 -10.222526 2.8727094e-09 6.9976233e-09 -3.6009379e-09 5.2214428e-09 -10.222526 0 1413251 -10.222526 -10.222526 -7.3721232e-09 -4.964992e-09 -1.6431366e-08 -7.2001143e-10 -10.222526 0 Loop time of 15.6296 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 = -10.2223341795 -10.222525931 -10.222525931 Force two-norm initial, final = 0.0529808 4.7912e-11 Force max component initial, final = 0.0514517 4.30628e-11 Final line search alpha, max atom move = 1 4.30628e-11 Iterations, force evaluations = 1041 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.272 | 15.272 | 15.272 | 0.0 | 97.71 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 0.16 Comm | 0.087409 | 0.087409 | 0.087409 | 0.0 | 0.56 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.243 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139131 ave 139131 max 139131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139131 Ave neighs/atom = 1199.41 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 : 1413251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413251 -10.22636 -10.22636 -7.7211346 2.3664736 -1.8177785 -23.712099 -10.22636 0 1413300 -10.22663 -10.22663 0.15504079 -0.33785164 0.69986083 0.10311317 -10.22663 0 1413400 -10.226645 -10.226645 -0.0070408396 -0.023636044 0.019828007 -0.017314481 -10.226645 0 1413500 -10.226645 -10.226645 -0.0017620085 -0.0024668576 -0.011218943 0.0083997753 -10.226645 0 1413571 -10.226645 -10.226645 -0.00010287593 -0.00011458001 -2.4368673e-05 -0.00016967909 -10.226645 0 Loop time of 4.8375 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2263597111 -10.2266447453 -10.2266447453 Force two-norm initial, final = 0.0639662 6.44903e-07 Force max component initial, final = 0.0621422 4.44684e-07 Final line search alpha, max atom move = 1 4.44684e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7088 | 4.7088 | 4.7088 | 0.0 | 97.34 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 0.53 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.57 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Other | | 0.07488 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139211 ave 139211 max 139211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139211 Ave neighs/atom = 1200.09 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 : 1413571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413571 -10.23112 -10.23112 -8.9104334 2.5727427 -2.1185622 -27.185481 -10.23112 0 1413600 -10.231471 -10.231471 -0.43100828 0.76097764 -0.31980891 -1.7341936 -10.231471 0 1413700 -10.231502 -10.231502 0.045340846 0.070546214 0.11302422 -0.04754789 -10.231502 0 1413800 -10.231503 -10.231503 0.012061412 0.04297208 0.031364777 -0.03815262 -10.231503 0 1413900 -10.231503 -10.231503 0.01722528 0.016204155 0.002372454 0.033099231 -10.231503 0 1414000 -10.231503 -10.231503 -0.001215016 -0.00074685812 -0.00091256394 -0.0019856259 -10.231503 0 1414100 -10.231503 -10.231503 0.0024639394 0.0029277337 0.0026641447 0.0017999398 -10.231503 0 1414200 -10.231503 -10.231503 -0.00019110693 -0.00021264358 -0.00023738293 -0.00012329427 -10.231503 0 1414300 -10.231503 -10.231503 6.5217494e-06 8.644111e-06 8.3921885e-06 2.5289487e-06 -10.231503 0 1414313 -10.231503 -10.231503 1.9639196e-07 -1.0943723e-07 -1.8260828e-07 8.8122141e-07 -10.231503 0 Loop time of 11.1797 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2311197475 -10.2315029122 -10.2315029122 Force two-norm initial, final = 0.0733115 4.32228e-09 Force max component initial, final = 0.0712202 2.30867e-09 Final line search alpha, max atom move = 0.5 1.15434e-09 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 97.47 Neigh | 0.044232 | 0.044232 | 0.044232 | 0.0 | 0.40 Comm | 0.063728 | 0.063728 | 0.063728 | 0.0 | 0.57 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.01 Other | | 0.1739 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139260 ave 139260 max 139260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139260 Ave neighs/atom = 1200.52 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 : 1414313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414313 -10.236496 -10.236496 -9.8479833 2.6219462 -2.3743417 -29.791554 -10.236496 0 1414400 -10.23696 -10.23696 0.27041032 -0.21914915 1.6528893 -0.62250921 -10.23696 0 1414500 -10.236964 -10.236964 -0.051037205 -0.021285874 -0.081996385 -0.049829357 -10.236964 0 1414600 -10.236964 -10.236964 0.043777057 0.078097685 -0.030936844 0.08417033 -10.236964 0 1414700 -10.236964 -10.236964 0.0069598182 0.0055853571 0.0058095057 0.0094845919 -10.236964 0 1414800 -10.236964 -10.236964 0.0025893313 0.0014410957 0.001165568 0.0051613302 -10.236964 0 1414900 -10.236964 -10.236964 0.0004164453 8.2819554e-05 0.00010287081 0.0010636455 -10.236964 0 1414920 -10.236964 -10.236964 0.00045429305 0.00059167436 0.00062105559 0.0001501492 -10.236964 0 Loop time of 9.16825 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2364955054 -10.2369644295 -10.2369644295 Force two-norm initial, final = 0.0803028 2.45528e-06 Force max component initial, final = 0.0780168 1.62579e-06 Final line search alpha, max atom move = 1 1.62579e-06 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9313 | 8.9313 | 8.9313 | 0.0 | 97.42 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.45 Comm | 0.052648 | 0.052648 | 0.052648 | 0.0 | 0.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Other | | 0.1425 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1414920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414920 -10.242239 -10.242239 -10.272226 2.4774077 -2.4777993 -30.816288 -10.242239 0 1415000 -10.242748 -10.242748 -0.20855859 -1.1143244 1.4669953 -0.97834667 -10.242748 0 1415100 -10.242751 -10.242751 0.006294985 0.086131857 -0.0034778708 -0.063769031 -10.242751 0 1415200 -10.242751 -10.242751 -0.012953338 -0.019028806 0.00025263535 -0.020083842 -10.242751 0 1415300 -10.242751 -10.242751 0.0017822714 0.0027561728 0.0009676657 0.0016229758 -10.242751 0 1415400 -10.242751 -10.242751 0.0006852961 6.9302448e-05 0.0016687759 0.00031780999 -10.242751 0 1415500 -10.242751 -10.242751 -4.5085125e-06 -2.6790213e-06 -8.2787131e-06 -2.567803e-06 -10.242751 0 1415560 -10.242751 -10.242751 3.8138909e-06 4.6447718e-06 -1.1544589e-06 7.9513599e-06 -10.242751 0 Loop time of 9.64555 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2422394404 -10.2427512755 -10.2427512755 Force two-norm initial, final = 0.0830272 2.43424e-08 Force max component initial, final = 0.0806658 2.08149e-08 Final line search alpha, max atom move = 1 2.08149e-08 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3995 | 9.3995 | 9.3995 | 0.0 | 97.45 Neigh | 0.040522 | 0.040522 | 0.040522 | 0.0 | 0.42 Comm | 0.055044 | 0.055044 | 0.055044 | 0.0 | 0.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.01 Other | | 0.1497 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 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 : 1415560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415560 -10.247899 -10.247899 -9.9184458 2.1360143 -2.3975052 -29.493846 -10.247899 0 1415600 -10.248351 -10.248351 -0.29571358 -0.36668534 -0.18053603 -0.33991937 -10.248351 0 1415700 -10.248364 -10.248364 -0.37981839 0.049393326 -1.130885 -0.057963488 -10.248364 0 1415800 -10.248368 -10.248368 -0.25671299 -0.26687286 -0.47344686 -0.029819249 -10.248368 0 1415900 -10.248371 -10.248371 0.078809036 0.3513546 -0.021844058 -0.093083434 -10.248371 0 1416000 -10.248373 -10.248373 0.00038163171 0.030619975 -0.030250748 0.00077566793 -10.248373 0 1416100 -10.248373 -10.248373 -0.0051285306 -0.011184248 0.0077675128 -0.011968857 -10.248373 0 1416200 -10.248373 -10.248373 0.01171321 0.0072631944 0.0048043213 0.023072115 -10.248373 0 1416300 -10.248373 -10.248373 0.0011666218 -0.00065149439 -0.00074873343 0.0049000932 -10.248373 0 1416400 -10.248373 -10.248373 -0.00028538632 -0.00014720304 -2.8202003e-05 -0.00068075391 -10.248373 0 Loop time of 12.6516 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.247899115 -10.2483734425 -10.2483734425 Force two-norm initial, final = 0.0794294 1.95724e-06 Force max component initial, final = 0.0771705 1.78132e-06 Final line search alpha, max atom move = 1 1.78132e-06 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.354 | 12.354 | 12.354 | 0.0 | 97.65 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 0.23 Comm | 0.071225 | 0.071225 | 0.071225 | 0.0 | 0.56 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1964 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139101 ave 139101 max 139101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139101 Ave neighs/atom = 1199.15 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 : 1416400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416400 -10.25276 -10.25276 -8.3722583 1.524813 -1.9920144 -24.649573 -10.25276 0 1416500 -10.253091 -10.253091 0.090461325 0.074492443 -0.11161508 0.30850662 -10.253091 0 1416600 -10.253092 -10.253092 0.11918148 0.24474377 0.30295872 -0.19015805 -10.253092 0 1416700 -10.253093 -10.253093 -0.035174868 -0.023428775 -0.087819606 0.0057237763 -10.253093 0 1416800 -10.253094 -10.253094 -0.018979934 -0.0082641968 -0.01349201 -0.035183596 -10.253094 0 1416900 -10.253094 -10.253094 -0.033005643 -0.03835549 -0.029000756 -0.031660682 -10.253094 0 1417000 -10.253094 -10.253094 0.0018086089 0.012322892 0.0061197474 -0.013016813 -10.253094 0 1417100 -10.253094 -10.253094 -0.00087854465 -0.0023115746 -0.0017887685 0.0014647091 -10.253094 0 1417200 -10.253094 -10.253094 0.00033771111 0.00049122753 0.00012403699 0.00039786882 -10.253094 0 1417300 -10.253094 -10.253094 0.00034177785 0.00021044735 0.00010239367 0.00071249255 -10.253094 0 1417400 -10.253094 -10.253094 5.1607882e-05 -4.0141876e-06 5.2844269e-05 0.00010599357 -10.253094 0 1417465 -10.253094 -10.253094 -2.7085343e-08 -1.5878234e-07 4.4549155e-08 3.2977153e-08 -10.253094 0 Loop time of 16.0443 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.252760255 -10.2530943638 -10.2530943638 Force two-norm initial, final = 0.0663543 9.55802e-09 Force max component initial, final = 0.0644695 2.67901e-09 Final line search alpha, max atom move = 0.5 1.33951e-09 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.662 | 15.662 | 15.662 | 0.0 | 97.62 Neigh | 0.040719 | 0.040719 | 0.040719 | 0.0 | 0.25 Comm | 0.090617 | 0.090617 | 0.090617 | 0.0 | 0.56 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.01 Other | | 0.249 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139243 ave 139243 max 139243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139243 Ave neighs/atom = 1200.37 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 : 1417465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417465 -10.255902 -10.255902 -5.3058054 0.77109306 -1.1673884 -15.521121 -10.255902 0 1417500 -10.25603 -10.25603 -0.36175363 -0.49414272 -0.26361783 -0.32750035 -10.25603 0 1417600 -10.256036 -10.256036 0.14064436 0.55235263 -0.35224949 0.22182993 -10.256036 0 1417700 -10.256036 -10.256036 0.12975898 0.30063745 0.25968377 -0.17104429 -10.256036 0 1417800 -10.256037 -10.256037 0.067927058 -0.10239761 0.25186164 0.054317139 -10.256037 0 1417900 -10.256038 -10.256038 0.0016572436 0.00058918581 0.0061513353 -0.0017687904 -10.256038 0 1418000 -10.256038 -10.256038 -0.00020603847 -0.0027514141 0.00099721199 0.0011360868 -10.256038 0 1418100 -10.256038 -10.256038 7.0814843e-05 -6.7010188e-05 0.00037389676 -9.444204e-05 -10.256038 0 1418172 -10.256038 -10.256038 -7.1729393e-09 -7.6999652e-08 4.7767476e-09 5.0704087e-08 -10.256038 0 Loop time of 10.6417 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2559022 -10.2560377972 -10.2560377972 Force two-norm initial, final = 0.0417796 8.09576e-09 Force max component initial, final = 0.0405812 2.15932e-09 Final line search alpha, max atom move = 0.5 1.07966e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 97.68 Neigh | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.21 Comm | 0.059467 | 0.059467 | 0.059467 | 0.0 | 0.56 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139348 ave 139348 max 139348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139348 Ave neighs/atom = 1201.28 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 : 1418172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418172 -10.256506 -10.256506 -0.8972534 -0.17397966 0.046606674 -2.5643872 -10.256506 0 1418200 -10.256517 -10.256517 -0.039698157 0.30608496 -0.28480945 -0.14036998 -10.256517 0 1418300 -10.256518 -10.256518 0.0092613121 0.14451839 0.15683928 -0.27357374 -10.256518 0 1418400 -10.256518 -10.256518 0.04156005 0.090659431 0.10189707 -0.067876355 -10.256518 0 1418500 -10.256518 -10.256518 0.0048383601 0.0076984533 0.0079466015 -0.0011299745 -10.256518 0 1418600 -10.256518 -10.256518 -0.0088767136 0.0021633527 -0.016207581 -0.012585912 -10.256518 0 1418700 -10.256518 -10.256518 1.2427615e-05 0.00078520506 -0.00023785866 -0.00051006355 -10.256518 0 1418800 -10.256518 -10.256518 0.00023104506 0.0006532517 0.00014507405 -0.00010519058 -10.256518 0 1418878 -10.256518 -10.256518 -5.5668433e-09 1.2732056e-07 6.380726e-08 -2.0782836e-07 -10.256518 0 Loop time of 10.6193 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2565062061 -10.2565182131 -10.2565182131 Force two-norm initial, final = 0.00728407 1.61331e-08 Force max component initial, final = 0.00670346 3.9674e-09 Final line search alpha, max atom move = 0.5 1.9837e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 97.82 Neigh | 0.007349 | 0.007349 | 0.007349 | 0.0 | 0.07 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 0.55 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139365 ave 139365 max 139365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139365 Ave neighs/atom = 1201.42 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418878 -10.254352 -10.254352 4.0422648 -1.1445249 1.3941628 11.877157 -10.254352 0 1418900 -10.254421 -10.254421 -1.3419906 0.20750144 -1.0493501 -3.1841232 -10.254421 0 1419000 -10.254428 -10.254428 -0.29728 -0.23333567 -0.59444593 -0.064058411 -10.254428 0 1419100 -10.254429 -10.254429 -0.011400251 0.068743513 -0.019344253 -0.083600013 -10.254429 0 1419200 -10.254429 -10.254429 0.079803409 0.11071286 -0.027521652 0.15621901 -10.254429 0 1419300 -10.254429 -10.254429 -0.0026739914 0.0091065769 -0.01178442 -0.0053441309 -10.254429 0 1419400 -10.254429 -10.254429 -0.0022232506 -0.01475443 0.0075208948 0.00056378347 -10.254429 0 1419500 -10.254429 -10.254429 0.00099496515 0.0029744065 -0.00056288611 0.00057337507 -10.254429 0 1419600 -10.254429 -10.254429 -1.7241017e-05 0.0011329615 -0.0011952777 1.0593198e-05 -10.254429 0 1419700 -10.254429 -10.254429 -0.00029345152 -0.00028024183 -2.8530084e-05 -0.00057158266 -10.254429 0 1419800 -10.254429 -10.254429 -0.00010283769 -7.5055149e-05 -0.00015332353 -8.0134401e-05 -10.254429 0 1419900 -10.254429 -10.254429 -1.0070537e-05 -5.8330774e-06 -1.9383505e-05 -4.9950292e-06 -10.254429 0 1419935 -10.254429 -10.254429 7.1936281e-11 5.7709498e-09 -7.7939827e-09 2.2388418e-09 -10.254429 0 Loop time of 15.8881 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2543521914 -10.2544289968 -10.2544289968 Force two-norm initial, final = 0.0322521 2.09895e-09 Force max component initial, final = 0.0310466 4.10829e-10 Final line search alpha, max atom move = 0.5 2.05415e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.529 | 15.529 | 15.529 | 0.0 | 97.74 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.14 Comm | 0.08853 | 0.08853 | 0.08853 | 0.0 | 0.56 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.01 Other | | 0.2467 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139308 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 1200.93 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 : 1419935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419935 -10.250032 -10.250032 8.234622 -2.0770464 2.5149748 24.265938 -10.250032 0 1420000 -10.250307 -10.250307 0.075867521 0.71403169 0.22534189 -0.71177102 -10.250307 0 1420100 -10.250311 -10.250311 -0.045953376 -0.060626437 -0.027763347 -0.049470344 -10.250311 0 1420200 -10.250311 -10.250311 0.0060859281 0.0052690826 -0.022700676 0.035689378 -10.250311 0 1420300 -10.250311 -10.250311 0.0083016108 0.0075087172 0.012883584 0.0045125312 -10.250311 0 1420400 -10.250311 -10.250311 0.0017580473 0.00093102466 0.001874651 0.0024684664 -10.250311 0 1420466 -10.250311 -10.250311 -9.8656078e-05 -4.1106276e-05 1.1901214e-05 -0.00026676317 -10.250311 0 Loop time of 8.02283 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2500317649 -10.2503111306 -10.2503111306 Force two-norm initial, final = 0.0655874 9.4292e-07 Force max component initial, final = 0.0634394 6.97363e-07 Final line search alpha, max atom move = 1 6.97363e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8087 | 7.8087 | 7.8087 | 0.0 | 97.33 Neigh | 0.043827 | 0.043827 | 0.043827 | 0.0 | 0.55 Comm | 0.046293 | 0.046293 | 0.046293 | 0.0 | 0.58 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.01 Other | | 0.1233 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139194 ave 139194 max 139194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139194 Ave neighs/atom = 1199.95 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 : 1420466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420466 -10.244558 -10.244558 10.858859 -2.7860258 3.157043 32.205559 -10.244558 0 1420500 -10.244995 -10.244995 -1.3859523 -0.78617131 -0.78494297 -2.5867426 -10.244995 0 1420600 -10.245024 -10.245024 -0.056112458 -0.099970325 0.091414167 -0.15978122 -10.245024 0 1420700 -10.245024 -10.245024 0.020846614 0.032594598 -0.013569238 0.043514483 -10.245024 0 1420800 -10.245025 -10.245025 -0.0044854406 0.037361183 -0.030415051 -0.020402453 -10.245025 0 1420900 -10.245025 -10.245025 0.044778068 0.043667885 0.048292257 0.042374061 -10.245025 0 1421000 -10.245025 -10.245025 -0.0029293257 -0.0036611429 -0.00077083221 -0.0043560019 -10.245025 0 1421100 -10.245025 -10.245025 0.00043380579 0.00047826534 0.00040549072 0.00041766131 -10.245025 0 1421135 -10.245025 -10.245025 -6.4904854e-05 3.8079083e-06 0.00060331634 -0.00080183881 -10.245025 0 Loop time of 10.1151 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2445581027 -10.2450245252 -10.2450245252 Force two-norm initial, final = 0.0869709 2.69565e-06 Force max component initial, final = 0.08422 2.09671e-06 Final line search alpha, max atom move = 1 2.09671e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8637 | 9.8637 | 9.8637 | 0.0 | 97.51 Neigh | 0.036702 | 0.036702 | 0.036702 | 0.0 | 0.36 Comm | 0.056997 | 0.056997 | 0.056997 | 0.0 | 0.56 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.1568 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 1421135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421135 -10.238822 -10.238822 11.849984 -3.2202425 3.3565752 35.41362 -10.238822 0 1421200 -10.239354 -10.239354 -0.085765293 0.27761756 -0.7395524 0.20463897 -10.239354 0 1421300 -10.239367 -10.239367 0.0081413915 0.27119807 0.12113612 -0.36791002 -10.239367 0 1421400 -10.239368 -10.239368 0.054249171 -0.064252472 0.14514297 0.081857014 -10.239368 0 1421500 -10.239368 -10.239368 0.013434975 0.1160419 -0.029116458 -0.046620516 -10.239368 0 1421600 -10.239368 -10.239368 0.022451956 0.0099689347 0.024525315 0.032861619 -10.239368 0 1421700 -10.239368 -10.239368 -0.0006376864 -0.0058253456 0.00027358218 0.0036387042 -10.239368 0 1421800 -10.239368 -10.239368 -0.00059222254 0.0019675936 0.00093462674 -0.004678888 -10.239368 0 1421900 -10.239368 -10.239368 0.00024539344 0.00039184619 0.0001036885 0.00024064563 -10.239368 0 1421998 -10.239368 -10.239368 7.5746506e-06 8.9012701e-06 6.7141053e-06 7.1085763e-06 -10.239368 0 Loop time of 13.0039 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2388221834 -10.2393677762 -10.2393677762 Force two-norm initial, final = 0.0956182 3.56607e-08 Force max component initial, final = 0.0926439 2.3299e-08 Final line search alpha, max atom move = 1 2.3299e-08 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.694 | 12.694 | 12.694 | 0.0 | 97.62 Neigh | 0.033017 | 0.033017 | 0.033017 | 0.0 | 0.25 Comm | 0.073313 | 0.073313 | 0.073313 | 0.0 | 0.56 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.01 Other | | 0.2022 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 1421998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421998 -10.242533 -10.242533 -6.1883018 -1.3005495 0.97070973 -18.235066 -10.242533 0 1422000 -10.242542 -10.242542 -1.9877971 -2.7289829 -2.8405432 -0.39386535 -10.242542 0 1422100 -10.242703 -10.242703 -0.20078306 -0.060922655 -0.33662044 -0.20480607 -10.242703 0 1422200 -10.242704 -10.242704 -0.033684988 -0.13696094 0.02237754 0.013528436 -10.242704 0 1422300 -10.242704 -10.242704 0.058552391 0.094323872 0.085783603 -0.0044503003 -10.242704 0 1422400 -10.242704 -10.242704 -0.0030532675 -0.0011183474 -0.0039375811 -0.004103874 -10.242704 0 1422500 -10.242704 -10.242704 -0.00011169296 -5.6364411e-05 -0.00013996311 -0.00013875136 -10.242704 0 1422549 -10.242704 -10.242704 -2.0656248e-05 -9.8314643e-05 -6.6948765e-05 0.00010329466 -10.242704 0 Loop time of 9.49941 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2425329116 -10.2427042477 -10.2427042477 Force two-norm initial, final = 0.0490175 4.19176e-07 Force max component initial, final = 0.0477239 2.70345e-07 Final line search alpha, max atom move = 1 2.70345e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2592 | 9.2592 | 9.2592 | 0.0 | 97.47 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.43 Comm | 0.0555 | 0.0555 | 0.0555 | 0.0 | 0.58 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.01 Other | | 0.1432 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139046 ave 139046 max 139046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139046 Ave neighs/atom = 1198.67 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 : 1422549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422549 -10.236897 -10.236897 11.13022 -3.7765451 3.819627 33.347577 -10.236897 0 1422600 -10.237366 -10.237366 0.79133557 3.1317492 -2.8007238 2.0429814 -10.237366 0 1422700 -10.237382 -10.237382 -0.019317941 -0.020967165 -0.019732083 -0.017254576 -10.237382 0 1422800 -10.237382 -10.237382 0.024937914 0.031863022 0.029873515 0.013077206 -10.237382 0 1422900 -10.237382 -10.237382 -0.00035802505 -0.00051182943 -0.00037519807 -0.00018704764 -10.237382 0 1422928 -10.237382 -10.237382 0.00025411977 0.00050212828 0.00022920128 3.1029759e-05 -10.237382 0 Loop time of 6.04073 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2368972774 -10.2373816245 -10.2373816245 Force two-norm initial, final = 0.0904088 2.55757e-06 Force max component initial, final = 0.0872536 1.31449e-06 Final line search alpha, max atom move = 1 1.31449e-06 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8812 | 5.8812 | 5.8812 | 0.0 | 97.36 Neigh | 0.033009 | 0.033009 | 0.033009 | 0.0 | 0.55 Comm | 0.035332 | 0.035332 | 0.035332 | 0.0 | 0.58 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.01 Other | | 0.09058 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139194 ave 139194 max 139194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139194 Ave neighs/atom = 1199.95 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 : 1422928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422928 -10.232071 -10.232071 10.317095 -3.5670181 3.4090368 31.109266 -10.232071 0 1423000 -10.232477 -10.232477 0.15918565 0.47931254 -0.0045511884 0.0027956059 -10.232477 0 1423100 -10.232485 -10.232485 0.10403933 0.12251701 0.38327 -0.19366902 -10.232485 0 1423200 -10.232487 -10.232487 0.061797568 0.051544761 -0.046840651 0.18068859 -10.232487 0 1423300 -10.232488 -10.232488 -0.00399029 0.0052468262 0.089921949 -0.10713965 -10.232488 0 1423400 -10.232488 -10.232488 -0.02473983 -0.046887609 -0.0047427003 -0.022589181 -10.232488 0 1423500 -10.232489 -10.232489 0.0083471657 0.01114481 0.0052338998 0.0086627878 -10.232489 0 1423600 -10.232489 -10.232489 -0.0011957597 -0.0015509531 -0.00080918376 -0.0012271424 -10.232489 0 1423634 -10.232489 -10.232489 -9.8916324e-08 -1.7403149e-06 -2.5065247e-07 1.6942184e-06 -10.232489 0 Loop time of 11.0363 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.232071077 -10.2324885077 -10.2324885077 Force two-norm initial, final = 0.0842992 3.05684e-07 Force max component initial, final = 0.0814297 6.42205e-08 Final line search alpha, max atom move = 0.5 3.21102e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 97.49 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 0.38 Comm | 0.064666 | 0.064666 | 0.064666 | 0.0 | 0.59 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.01 Other | | 0.1696 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139136 ave 139136 max 139136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139136 Ave neighs/atom = 1199.45 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 : 1423634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423634 -10.22793 -10.22793 8.9335276 -3.1976344 2.8563507 27.141867 -10.22793 0 1423700 -10.228243 -10.228243 0.0067501336 0.62684945 -0.24475264 -0.36184641 -10.228243 0 1423800 -10.228248 -10.228248 -0.22971153 -0.024686984 -0.41491301 -0.24953459 -10.228248 0 1423900 -10.228248 -10.228248 0.037153819 0.08302608 0.051107473 -0.022672098 -10.228248 0 1424000 -10.228249 -10.228249 -0.078023119 0.1078054 -0.38564284 0.04376808 -10.228249 0 1424100 -10.228249 -10.228249 -0.00084500152 -0.0014880535 -0.00046959631 -0.00057735473 -10.228249 0 1424200 -10.228249 -10.228249 -0.00028214039 -0.00027073181 -0.00040541742 -0.00017027194 -10.228249 0 1424300 -10.228249 -10.228249 -1.061932e-05 -1.3618987e-05 -6.0703534e-06 -1.216862e-05 -10.228249 0 1424400 -10.228249 -10.228249 -6.592473e-06 -5.0472398e-06 -8.5433411e-06 -6.1868381e-06 -10.228249 0 1424479 -10.228249 -10.228249 1.2510112e-07 1.3055973e-06 1.2385988e-06 -2.1688928e-06 -10.228249 0 Loop time of 12.8623 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2279297853 -10.2282486273 -10.2282486273 Force two-norm initial, final = 0.0735437 7.62587e-09 Force max component initial, final = 0.071072 5.6792e-09 Final line search alpha, max atom move = 1 5.6792e-09 Iterations, force evaluations = 845 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.563 | 12.563 | 12.563 | 0.0 | 97.67 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.20 Comm | 0.072928 | 0.072928 | 0.072928 | 0.0 | 0.57 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.1992 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 1198.97 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 : 1424479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424479 -10.224551 -10.224551 7.3142101 -2.7146789 2.2815612 22.375748 -10.224551 0 1424500 -10.224742 -10.224742 -0.63562953 -0.78692761 -1.089849 -0.030111944 -10.224742 0 1424600 -10.224768 -10.224768 0.072956319 0.13721944 -0.059458856 0.14110838 -10.224768 0 1424700 -10.224769 -10.224769 0.12589095 -0.080696602 0.28492763 0.17344183 -10.224769 0 1424800 -10.224769 -10.224769 0.057982063 0.034566984 0.13767295 0.0017062535 -10.224769 0 1424900 -10.224769 -10.224769 0.011217049 0.010763272 0.01501367 0.0078742055 -10.224769 0 1425000 -10.224769 -10.224769 -0.0064089946 -0.0066299703 -0.0022582456 -0.010338768 -10.224769 0 1425100 -10.224769 -10.224769 -0.00061914568 -0.0012826105 -0.0033060969 0.0027312704 -10.224769 0 1425200 -10.224769 -10.224769 0.00010662324 -0.00017409451 2.273223e-05 0.000471232 -10.224769 0 1425223 -10.224769 -10.224769 -4.6886066e-07 7.7862255e-06 -8.1509769e-06 -1.0418305e-06 -10.224769 0 Loop time of 11.3062 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.224551132 -10.2247693371 -10.2247693371 Force two-norm initial, final = 0.0606332 1.30913e-07 Force max component initial, final = 0.0586118 2.63938e-08 Final line search alpha, max atom move = 0.5 1.31969e-08 Iterations, force evaluations = 744 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 97.65 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 0.23 Comm | 0.063681 | 0.063681 | 0.063681 | 0.0 | 0.56 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.01 Other | | 0.1746 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139096 ave 139096 max 139096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139096 Ave neighs/atom = 1199.1 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 : 1425223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425223 -10.221962 -10.221962 5.6208646 -2.1004282 1.7258095 17.237212 -10.221962 0 1425300 -10.222089 -10.222089 0.084499068 -0.15798963 0.30663463 0.1048522 -10.222089 0 1425400 -10.22209 -10.22209 -0.15472823 -0.3314988 -0.026490151 -0.10619572 -10.22209 0 1425500 -10.222091 -10.222091 0.12576329 -0.012748825 0.078722331 0.31131637 -10.222091 0 1425600 -10.222093 -10.222093 0.010951845 0.01136852 0.03346228 -0.011975265 -10.222093 0 1425700 -10.222093 -10.222093 -0.024853102 -0.02910878 -0.025977252 -0.019473275 -10.222093 0 1425800 -10.222093 -10.222093 0.0037469041 0.001653876 -0.0023820535 0.01196889 -10.222093 0 1425900 -10.222093 -10.222093 0.0012025085 0.019415884 -0.0071264239 -0.0086819346 -10.222093 0 1426000 -10.222093 -10.222093 0.0055155006 0.0012961968 0.013798035 0.00145227 -10.222093 0 1426100 -10.222093 -10.222093 -0.0011108673 -0.00032315497 -0.0021493831 -0.0008600638 -10.222093 0 1426200 -10.222093 -10.222093 0.0005036864 0.00019045113 0.00078689176 0.00053371631 -10.222093 0 1426280 -10.222093 -10.222093 -5.8564988e-08 7.5793305e-07 1.418239e-06 -2.351867e-06 -10.222093 0 Loop time of 16.0373 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2219617228 -10.2220926801 -10.2220926801 Force two-norm initial, final = 0.0467045 2.90263e-07 Force max component initial, final = 0.0451647 6.12082e-08 Final line search alpha, max atom move = 0.5 3.06041e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 97.73 Neigh | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.16 Comm | 0.089094 | 0.089094 | 0.089094 | 0.0 | 0.56 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.01 Other | | 0.2479 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139051 Ave neighs/atom = 1198.72 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426280 -10.220164 -10.220164 3.8810854 -1.4989383 1.1768634 11.965331 -10.220164 0 1426300 -10.22022 -10.22022 0.25205863 0.35512171 -0.029359438 0.43041361 -10.22022 0 1426400 -10.220227 -10.220227 -0.1700763 -0.33932793 0.21677046 -0.38767143 -10.220227 0 1426500 -10.220228 -10.220228 -0.058148041 -0.14126738 -0.15740785 0.12423111 -10.220228 0 1426600 -10.220228 -10.220228 0.11699489 0.18554049 0.092297019 0.073147151 -10.220228 0 1426700 -10.220228 -10.220228 -4.5442309e-05 -0.0027461795 5.1799145e-05 0.0025580534 -10.220228 0 1426800 -10.220228 -10.220228 3.7672862e-05 3.2482964e-05 3.3087928e-05 4.7447692e-05 -10.220228 0 1426900 -10.220228 -10.220228 1.6122423e-07 5.8830135e-07 5.0628853e-07 -6.109172e-07 -10.220228 0 1426990 -10.220228 -10.220228 2.2990938e-10 1.6341454e-09 -1.630316e-10 -7.8138567e-10 -10.220228 0 Loop time of 10.718 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2201640927 -10.2202284785 -10.2202284785 Force two-norm initial, final = 0.0324329 1.38534e-10 Force max component initial, final = 0.0313585 3.56425e-11 Final line search alpha, max atom move = 0.5 1.78213e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 97.75 Neigh | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.14 Comm | 0.059479 | 0.059479 | 0.059479 | 0.0 | 0.55 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.01 Other | | 0.1659 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139110 ave 139110 max 139110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139110 Ave neighs/atom = 1199.22 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426990 -10.219153 -10.219153 2.1876859 -0.83547334 0.66469891 6.7338321 -10.219153 0 1427000 -10.21917 -10.21917 1.015669 1.4864381 1.7892178 -0.22864886 -10.21917 0 1427100 -10.219174 -10.219174 0.046885257 0.068429386 0.02900996 0.043216426 -10.219174 0 1427200 -10.219174 -10.219174 -0.071539973 -0.12578759 -0.04487805 -0.043954275 -10.219174 0 1427300 -10.219174 -10.219174 0.0035685848 0.0038679211 0.0038665801 0.0029712532 -10.219174 0 1427400 -10.219174 -10.219174 -1.4676394e-05 0.00014676666 0.0007780504 -0.00096884624 -10.219174 0 1427401 -10.219174 -10.219174 -0.00015380431 -0.00028928339 -7.5401773e-05 -9.6727777e-05 -10.219174 0 Loop time of 6.18761 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2191527409 -10.2191740397 -10.2191740397 Force two-norm initial, final = 0.0182615 8.67961e-07 Force max component initial, final = 0.0176507 7.58348e-07 Final line search alpha, max atom move = 1 7.58348e-07 Iterations, force evaluations = 411 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0452 | 6.0452 | 6.0452 | 0.0 | 97.70 Neigh | 0.011146 | 0.011146 | 0.011146 | 0.0 | 0.18 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 0.56 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Other | | 0.09618 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1427401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427401 -10.218923 -10.218923 0.51755196 -0.17741699 0.15530361 1.5747693 -10.218923 0 1427500 -10.218925 -10.218925 -0.055094526 -0.029951379 -0.090440652 -0.044891548 -10.218925 0 1427600 -10.218925 -10.218925 0.0010509184 0.0022162599 -0.00073274275 0.0016692381 -10.218925 0 1427700 -10.218925 -10.218925 0.0015354042 0.0048572343 0.0013083553 -0.0015593771 -10.218925 0 1427756 -10.218925 -10.218925 -1.8628636e-06 -1.0732381e-06 -1.4912894e-06 -3.0240632e-06 -10.218925 0 Loop time of 5.34298 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2189230768 -10.2189251398 -10.2189251398 Force two-norm initial, final = 0.00433251 2.10576e-07 Force max component initial, final = 0.00412817 5.01673e-08 Final line search alpha, max atom move = 0.5 2.50836e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2296 | 5.2296 | 5.2296 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029835 | 0.029835 | 0.029835 | 0.0 | 0.56 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Other | | 0.08313 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139116 ave 139116 max 139116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139116 Ave neighs/atom = 1199.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427756 -10.219474 -10.219474 -1.0929547 0.48066222 -0.32367895 -3.4358474 -10.219474 0 1427800 -10.21948 -10.21948 0.022939844 0.020298804 0.13897019 -0.090449464 -10.21948 0 1427900 -10.219481 -10.219481 -0.0041088483 -0.0032479477 -0.0038501747 -0.0052284224 -10.219481 0 1428000 -10.219481 -10.219481 0.00017385339 0.0010256009 0.00015888122 -0.00066292194 -10.219481 0 1428100 -10.219481 -10.219481 -0.00011068508 -0.00037736382 -0.00011538794 0.00016069651 -10.219481 0 1428111 -10.219481 -10.219481 -4.4982389e-07 -7.7934937e-07 -1.7234746e-07 -3.9777483e-07 -10.219481 0 Loop time of 5.35653 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2194742874 -10.2194807143 -10.2194807143 Force two-norm initial, final = 0.00935468 2.26188e-07 Force max component initial, final = 0.00900708 6.69181e-08 Final line search alpha, max atom move = 0.5 3.3459e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.239 | 5.239 | 5.239 | 0.0 | 97.81 Neigh | 0.003787 | 0.003787 | 0.003787 | 0.0 | 0.07 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 0.56 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Other | | 0.08346 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139062 ave 139062 max 139062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139062 Ave neighs/atom = 1198.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428111 -10.22081 -10.22081 -2.6837999 1.0653372 -0.79927403 -8.3174629 -10.22081 0 1428200 -10.220843 -10.220843 0.096194361 0.075997642 0.06992252 0.14266292 -10.220843 0 1428300 -10.220844 -10.220844 0.021024379 0.037431645 0.03462971 -0.0089882188 -10.220844 0 1428400 -10.220844 -10.220844 -0.030466471 -0.011026248 -0.0072842411 -0.073088923 -10.220844 0 1428500 -10.220844 -10.220844 -0.00010458437 0.00030450473 -0.00094355968 0.00032530185 -10.220844 0 1428600 -10.220844 -10.220844 4.660587e-05 2.3656298e-06 6.5739619e-05 7.1712363e-05 -10.220844 0 1428700 -10.220844 -10.220844 -2.5118762e-07 1.1590871e-05 7.2565237e-07 -1.3070086e-05 -10.220844 0 1428800 -10.220844 -10.220844 -1.2656819e-06 -1.3851435e-07 -3.892648e-06 2.3411652e-07 -10.220844 0 1428817 -10.220844 -10.220844 8.6574969e-10 6.9532562e-10 1.5694005e-09 3.3252296e-10 -10.220844 0 Loop time of 10.6392 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2208098146 -10.2208435384 -10.2208435384 Force two-norm initial, final = 0.0225521 3.78958e-10 Force max component initial, final = 0.0218032 8.26051e-11 Final line search alpha, max atom move = 0.5 4.13025e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 97.75 Neigh | 0.01478 | 0.01478 | 0.01478 | 0.0 | 0.14 Comm | 0.058979 | 0.058979 | 0.058979 | 0.0 | 0.55 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139118 ave 139118 max 139118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139118 Ave neighs/atom = 1199.29 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 : 1428817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428817 -10.222935 -10.222935 -4.2090476 1.6233499 -1.2608644 -12.989628 -10.222935 0 1428900 -10.223017 -10.223017 -0.17671166 -0.85298651 -0.35913501 0.68198655 -10.223017 0 1429000 -10.223018 -10.223018 -0.096163417 -0.15280706 -0.14272968 0.007046482 -10.223018 0 1429100 -10.223018 -10.223018 0.0093949735 0.017108511 0.0010926025 0.0099838065 -10.223018 0 1429200 -10.223018 -10.223018 0.0065522986 0.0051233884 0.0070521676 0.0074813398 -10.223018 0 1429235 -10.223018 -10.223018 0.00019902416 -0.00083378456 -0.00047762942 0.0019084865 -10.223018 0 Loop time of 6.31929 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2229353453 -10.2230181259 -10.2230181259 Force two-norm initial, final = 0.0352013 5.98512e-06 Force max component initial, final = 0.0340467 5.0023e-06 Final line search alpha, max atom move = 1 5.0023e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1626 | 6.1626 | 6.1626 | 0.0 | 97.52 Neigh | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.35 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.57 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Other | | 0.09812 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139163 ave 139163 max 139163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139163 Ave neighs/atom = 1199.68 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 : 1429235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429235 -10.225852 -10.225852 -5.6622414 2.1332869 -1.7203105 -17.399701 -10.225852 0 1429300 -10.226002 -10.226002 -0.2420289 -0.42508747 -1.7881837 1.4871844 -10.226002 0 1429400 -10.226003 -10.226003 0.052689345 0.0076819676 0.16426558 -0.013879509 -10.226003 0 1429500 -10.226003 -10.226003 -0.0078260172 -0.055250946 0.03489401 -0.0031211158 -10.226003 0 1429600 -10.226003 -10.226003 0.0035846928 -0.0052860635 0.013042732 0.0029974101 -10.226003 0 1429700 -10.226003 -10.226003 -2.6385488e-05 -0.006624011 0.0070224706 -0.00047761606 -10.226003 0 1429800 -10.226003 -10.226003 -0.0010168401 -0.0031129225 0.001421936 -0.0013595337 -10.226003 0 1429900 -10.226003 -10.226003 -0.0011016347 -0.0016488069 -0.00018062655 -0.0014754706 -10.226003 0 1430000 -10.226003 -10.226003 -0.00010087522 -0.00030406371 -1.4944192e-05 1.638223e-05 -10.226003 0 1430100 -10.226003 -10.226003 -3.428892e-07 -2.357267e-06 5.4834356e-07 7.8025584e-07 -10.226003 0 1430199 -10.226003 -10.226003 -1.1524661e-07 -4.8309105e-08 -1.5801151e-07 -1.3941922e-07 -10.226003 0 Loop time of 14.6098 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2258521372 -10.2260034438 -10.2260034438 Force two-norm initial, final = 0.0471469 7.66612e-10 Force max component initial, final = 0.0455973 4.13989e-10 Final line search alpha, max atom move = 1 4.13989e-10 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 97.79 Neigh | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.10 Comm | 0.081111 | 0.081111 | 0.081111 | 0.0 | 0.56 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.2259 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139156 ave 139156 max 139156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139156 Ave neighs/atom = 1199.62 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430199 -10.229545 -10.229545 -7.0805854 2.5160064 -2.1980868 -21.559676 -10.229545 0 1430200 -10.229556 -10.229556 3.0372014 5.5299967 3.710198 -0.12859053 -10.229556 0 1430300 -10.22977 -10.22977 -0.21642951 -0.47243503 0.50802536 -0.68487885 -10.22977 0 1430400 -10.229777 -10.229777 -0.32535758 -0.17115967 -0.46352586 -0.3413872 -10.229777 0 1430500 -10.229779 -10.229779 -0.026490775 0.13430011 -0.23307393 0.019301494 -10.229779 0 1430600 -10.22978 -10.22978 0.058545711 0.086655709 0.02020325 0.068778174 -10.22978 0 1430700 -10.22978 -10.22978 -0.011167336 -0.01021468 -0.010170421 -0.013116908 -10.22978 0 1430800 -10.22978 -10.22978 0.0039073316 0.007647454 0.0054191726 -0.0013446318 -10.22978 0 1430900 -10.22978 -10.22978 1.5822884e-05 -0.00043409388 -0.00074614355 0.0012277061 -10.22978 0 1430912 -10.22978 -10.22978 0.0002442257 0.00046637188 0.00061060991 -0.0003443047 -10.22978 0 Loop time of 10.7646 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2295450432 -10.2297804601 -10.2297804601 Force two-norm initial, final = 0.0583868 2.24009e-06 Force max component initial, final = 0.0564848 1.59931e-06 Final line search alpha, max atom move = 1 1.59931e-06 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 97.56 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 0.31 Comm | 0.060909 | 0.060909 | 0.060909 | 0.0 | 0.57 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139191 ave 139191 max 139191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139191 Ave neighs/atom = 1199.92 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 : 1430912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430912 -10.233962 -10.233962 -8.2813115 2.8465079 -2.615226 -25.075216 -10.233962 0 1431000 -10.234281 -10.234281 0.3345077 -0.44093788 0.0043093288 1.4401516 -10.234281 0 1431100 -10.234286 -10.234286 0.23197642 0.35723836 0.27491512 0.063775764 -10.234286 0 1431200 -10.234287 -10.234287 -0.026642608 0.098485963 0.015873939 -0.19428772 -10.234287 0 1431300 -10.234287 -10.234287 -0.034095367 -0.046475201 -0.031417716 -0.024393183 -10.234287 0 1431400 -10.234287 -10.234287 0.060945899 0.047023738 0.064317256 0.071496703 -10.234287 0 1431500 -10.234287 -10.234287 -0.011732702 -0.0073533486 -0.008685495 -0.019159263 -10.234287 0 1431600 -10.234287 -10.234287 0.0024589532 0.001904419 -0.00020250856 0.0056749492 -10.234287 0 1431700 -10.234287 -10.234287 -0.0010229454 -0.001716356 -0.00033414668 -0.0010183335 -10.234287 0 1431800 -10.234287 -10.234287 -0.00013110571 0.00031530244 -0.00097394317 0.0002653236 -10.234287 0 1431900 -10.234287 -10.234287 0.00064462808 0.00074099821 0.00057077567 0.00062211036 -10.234287 0 1431968 -10.234287 -10.234287 1.0309998e-05 5.5926305e-05 5.0123923e-05 -7.5120234e-05 -10.234287 0 Loop time of 15.9276 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2339616851 -10.2342868024 -10.2342868024 Force two-norm initial, final = 0.0678999 2.81983e-07 Force max component initial, final = 0.0656749 1.96754e-07 Final line search alpha, max atom move = 1 1.96754e-07 Iterations, force evaluations = 1056 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 97.61 Neigh | 0.043838 | 0.043838 | 0.043838 | 0.0 | 0.28 Comm | 0.089524 | 0.089524 | 0.089524 | 0.0 | 0.56 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.2465 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139273 ave 139273 max 139273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139273 Ave neighs/atom = 1200.63 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431968 -10.238975 -10.238975 -9.1881457 3.0926782 -3.0083728 -27.648742 -10.238975 0 1432000 -10.239346 -10.239346 -0.90623128 0.22657736 -0.4722581 -2.4730131 -10.239346 0 1432100 -10.239376 -10.239376 -1.0641245 -1.123599 -0.85572895 -1.2130456 -10.239376 0 1432200 -10.239378 -10.239378 -0.12537457 -0.10143062 -0.10977753 -0.16491554 -10.239378 0 1432300 -10.239378 -10.239378 0.027731895 0.089821508 -0.037750392 0.031124571 -10.239378 0 1432400 -10.239378 -10.239378 -0.0018321842 -0.0027744663 -0.0054646561 0.0027425698 -10.239378 0 1432500 -10.239378 -10.239378 -0.00021278643 -0.00063669105 -0.00054685948 0.00054519124 -10.239378 0 1432600 -10.239378 -10.239378 -7.6363618e-06 -5.7417593e-05 1.4101691e-05 2.0406816e-05 -10.239378 0 1432679 -10.239378 -10.239378 7.3871515e-09 -5.9168005e-07 1.3129358e-06 -6.9909431e-07 -10.239378 0 Loop time of 10.7491 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2389750012 -10.2393783205 -10.2393783205 Force two-norm initial, final = 0.0748909 5.37611e-09 Force max component initial, final = 0.0723893 3.43635e-09 Final line search alpha, max atom move = 0.5 1.71817e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.479 | 10.479 | 10.479 | 0.0 | 97.49 Neigh | 0.041096 | 0.041096 | 0.041096 | 0.0 | 0.38 Comm | 0.06123 | 0.06123 | 0.06123 | 0.0 | 0.57 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139271 ave 139271 max 139271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139271 Ave neighs/atom = 1200.61 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 : 1432679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432679 -10.244328 -10.244328 -9.5738041 3.1849361 -3.2748427 -28.631506 -10.244328 0 1432700 -10.244717 -10.244717 -0.57023951 -0.2106756 -1.5334657 0.033422724 -10.244717 0 1432800 -10.244768 -10.244768 0.279202 0.16842891 0.79673393 -0.12755684 -10.244768 0 1432900 -10.244769 -10.244769 0.029997572 0.021022115 0.077365511 -0.0083949105 -10.244769 0 1433000 -10.244769 -10.244769 0.034956676 0.12283733 -0.020942427 0.0029751291 -10.244769 0 1433100 -10.244769 -10.244769 -0.0096264214 -0.010275698 -0.013043187 -0.0055603788 -10.244769 0 1433200 -10.244769 -10.244769 0.0083445649 0.011712428 0.0055950146 0.0077262522 -10.244769 0 1433300 -10.244769 -10.244769 -0.00047454609 -0.00024427782 -0.0015266542 0.00034729371 -10.244769 0 1433400 -10.244769 -10.244769 -3.5071803e-05 -0.00010918147 -7.498136e-05 7.894742e-05 -10.244769 0 1433500 -10.244769 -10.244769 7.2295816e-06 9.5889583e-06 8.8934182e-06 3.2063683e-06 -10.244769 0 1433600 -10.244769 -10.244769 -9.926803e-08 -1.292035e-07 -1.1285451e-07 -5.574608e-08 -10.244769 0 1433700 -10.244769 -10.244769 1.1444057e-09 4.6926404e-10 4.7145879e-10 2.4924943e-09 -10.244769 0 1433800 -10.244769 -10.244769 -9.0988854e-11 -2.9568911e-10 -6.0906575e-10 6.317883e-10 -10.244769 0 1433849 -10.244769 -10.244769 -7.6734908e-10 -2.9615717e-10 -1.2711189e-09 -7.3477111e-10 -10.244769 0 Loop time of 17.6467 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2443280037 -10.2447692917 -10.2447692917 Force two-norm initial, final = 0.0776017 4.39239e-12 Force max component initial, final = 0.0749329 3.32561e-12 Final line search alpha, max atom move = 1 3.32561e-12 Iterations, force evaluations = 1170 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.236 | 17.236 | 17.236 | 0.0 | 97.67 Neigh | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.21 Comm | 0.098803 | 0.098803 | 0.098803 | 0.0 | 0.56 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.2733 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 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 : 1433849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433849 -10.24956 -10.24956 -9.1799988 3.080374 -3.3578898 -27.262481 -10.24956 0 1433900 -10.249946 -10.249946 0.81004681 -1.226968 4.7311832 -1.0740747 -10.249946 0 1434000 -10.249964 -10.249964 -0.012322562 0.0073797959 -0.018253872 -0.026093609 -10.249964 0 1434100 -10.249964 -10.249964 0.0012530748 -0.020293547 0.045726742 -0.02167397 -10.249964 0 1434200 -10.249964 -10.249964 -0.0042824175 0.0034448197 -0.015528362 -0.00076371058 -10.249964 0 1434300 -10.249964 -10.249964 0.0030980556 0.008365399 0.0097467484 -0.0088179806 -10.249964 0 1434400 -10.249964 -10.249964 0.0049912616 0.00095281226 0.022472627 -0.0084516542 -10.249964 0 1434500 -10.249964 -10.249964 -2.72231e-05 -1.4219411e-05 -3.1385154e-05 -3.6064734e-05 -10.249964 0 1434560 -10.249964 -10.249964 2.4209585e-08 -6.010774e-06 6.5379258e-06 -4.5452301e-07 -10.249964 0 Loop time of 10.7491 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2495596263 -10.2499641936 -10.2499641936 Force two-norm initial, final = 0.0739794 3.96651e-08 Force max component initial, final = 0.0713215 1.7099e-08 Final line search alpha, max atom move = 0.5 8.54949e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 97.38 Neigh | 0.052156 | 0.052156 | 0.052156 | 0.0 | 0.49 Comm | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.01 Other | | 0.1663 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139174 ave 139174 max 139174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139174 Ave neighs/atom = 1199.78 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 : 1434560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434560 -10.25395 -10.25395 -7.5510403 2.7703003 -3.112861 -22.31056 -10.25395 0 1434600 -10.254212 -10.254212 -0.40753384 -0.91816346 0.099455401 -0.40389346 -10.254212 0 1434700 -10.25422 -10.25422 -0.55154811 0.19098823 -0.94735524 -0.89827731 -10.25422 0 1434800 -10.254222 -10.254222 0.043075808 -0.23653292 0.34416565 0.02159469 -10.254222 0 1434900 -10.254223 -10.254223 -0.07049241 -0.27978568 0.075191845 -0.0068833998 -10.254223 0 1435000 -10.254223 -10.254223 0.011314261 -0.0012277048 0.039141366 -0.0039708774 -10.254223 0 1435100 -10.254223 -10.254223 -0.0021644422 -0.0060606501 0.0034051693 -0.0038378459 -10.254223 0 1435200 -10.254223 -10.254223 7.0496895e-05 -6.2324734e-05 -0.00058444687 0.00085826228 -10.254223 0 1435300 -10.254223 -10.254223 -0.0002827265 0.00025102448 -0.00062312445 -0.00047607954 -10.254223 0 1435400 -10.254223 -10.254223 -5.7972039e-06 7.8096441e-06 -1.6750601e-05 -8.4506548e-06 -10.254223 0 1435500 -10.254223 -10.254223 -9.7492519e-09 -1.6586611e-08 -2.88595e-09 -9.7751945e-09 -10.254223 0 1435576 -10.254223 -10.254223 -4.3568351e-11 -6.4226292e-11 6.1040133e-12 -7.2582773e-11 -10.254223 0 Loop time of 15.3475 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539497753 -10.2542234912 -10.2542234912 Force two-norm initial, final = 0.0607554 6.7589e-13 Force max component initial, final = 0.0583452 1.89827e-13 Final line search alpha, max atom move = 1 1.89827e-13 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.986 | 14.986 | 14.986 | 0.0 | 97.64 Neigh | 0.036863 | 0.036863 | 0.036863 | 0.0 | 0.24 Comm | 0.086514 | 0.086514 | 0.086514 | 0.0 | 0.56 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.237 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139339 ave 139339 max 139339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139339 Ave neighs/atom = 1201.2 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 : 1435576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435576 -10.256579 -10.256579 -4.4210722 2.2541214 -2.4276213 -13.089717 -10.256579 0 1435600 -10.256667 -10.256667 0.44017238 -2.183374 1.4730912 2.0307999 -10.256667 0 1435700 -10.256676 -10.256676 -0.06050084 0.012492672 -0.077279085 -0.11671611 -10.256676 0 1435800 -10.256676 -10.256676 0.062244623 0.048173317 0.074475792 0.064084758 -10.256676 0 1435900 -10.256677 -10.256677 -0.0052933808 0.00015487926 -0.0022847598 -0.013750262 -10.256677 0 1436000 -10.256677 -10.256677 -0.049614849 -0.0084154765 -0.04724763 -0.093181441 -10.256677 0 1436100 -10.256677 -10.256677 -8.1836185e-05 0.0027321798 -0.0031992676 0.00022157926 -10.256677 0 1436200 -10.256677 -10.256677 0.00067260779 0.00047552026 0.00036438207 0.001177921 -10.256677 0 1436282 -10.256677 -10.256677 -5.3745432e-08 4.3051124e-06 -2.3938889e-06 -2.0724598e-06 -10.256677 0 Loop time of 10.6412 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2565787287 -10.2566765905 -10.2566765905 Force two-norm initial, final = 0.0361644 1.97498e-07 Force max component initial, final = 0.0342214 4.67533e-08 Final line search alpha, max atom move = 0.5 2.33767e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.74 Neigh | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.14 Comm | 0.059313 | 0.059313 | 0.059313 | 0.0 | 0.56 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139363 ave 139363 max 139363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139363 Ave neighs/atom = 1201.41 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 : 1436282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436282 -10.256642 -10.256642 0.094023417 1.4929971 -1.3104742 0.099547384 -10.256642 0 1436300 -10.256649 -10.256649 0.081560243 0.10939786 0.024288819 0.11099405 -10.256649 0 1436400 -10.25665 -10.25665 -0.014858607 -0.090242073 0.11900917 -0.07334292 -10.25665 0 1436500 -10.25665 -10.25665 -0.076078717 -0.05237574 -0.14747286 -0.028387553 -10.25665 0 1436600 -10.25665 -10.25665 0.0536732 0.08400709 0.02269949 0.054313021 -10.25665 0 1436700 -10.256651 -10.256651 0.014048229 0.0031827207 0.023752092 0.015209874 -10.256651 0 1436800 -10.256651 -10.256651 0.001598709 0.010988279 -0.0072927317 0.0011005799 -10.256651 0 1436900 -10.256651 -10.256651 -0.0014286475 -0.0037010215 0.0018386364 -0.0024235574 -10.256651 0 1437000 -10.256651 -10.256651 -3.4894837e-05 -6.4624315e-05 2.7103833e-05 -6.7164029e-05 -10.256651 0 1437009 -10.256651 -10.256651 1.7378999e-06 4.0144445e-06 -2.180138e-06 3.3793931e-06 -10.256651 0 Loop time of 10.9111 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2566417383 -10.2566505229 -10.2566505229 Force two-norm initial, final = 0.0057327 5.61115e-08 Force max component initial, final = 0.00390261 1.09131e-08 Final line search alpha, max atom move = 0.5 5.45657e-09 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 97.86 Neigh | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.03 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 0.55 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.01 Other | | 0.1687 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139348 ave 139348 max 139348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139348 Ave neighs/atom = 1201.28 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 : 1437009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437009 -10.253945 -10.253945 5.0930269 0.50430081 0.042842845 14.731937 -10.253945 0 1437100 -10.254057 -10.254057 -0.00030492659 0.20780834 -0.38698881 0.17826569 -10.254057 0 1437200 -10.254057 -10.254057 0.26574642 0.11104509 0.47949189 0.20670226 -10.254057 0 1437300 -10.254058 -10.254058 -0.015433078 0.082515712 -0.046944556 -0.081870389 -10.254058 0 1437400 -10.254058 -10.254058 -0.0036026961 -0.018810582 -0.0046568781 0.012659372 -10.254058 0 1437500 -10.254058 -10.254058 0.0029771621 0.012018554 0.0020367981 -0.0051238654 -10.254058 0 1437600 -10.254058 -10.254058 -0.0034917524 -0.0018215314 -0.010154906 0.0015011801 -10.254058 0 1437700 -10.254058 -10.254058 0.00081490013 0.00072685792 0.00057180079 0.0011460417 -10.254058 0 1437800 -10.254058 -10.254058 0.00019138326 0.00021743536 0.0001866061 0.00017010832 -10.254058 0 1437900 -10.254058 -10.254058 6.7886445e-06 5.0870693e-06 -2.7499839e-06 1.8028848e-05 -10.254058 0 1438000 -10.254058 -10.254058 2.0333456e-07 -2.3652553e-07 6.8491624e-08 7.7803759e-07 -10.254058 0 1438100 -10.254058 -10.254058 1.7664253e-08 1.0925786e-08 5.2426686e-08 -1.0359713e-08 -10.254058 0 1438200 -10.254058 -10.254058 -2.1254081e-10 -7.4686339e-10 1.485883e-09 -1.3766421e-09 -10.254058 0 1438270 -10.254058 -10.254058 -2.2823347e-12 3.7965174e-12 3.8624752e-11 -4.9268274e-11 -10.254058 0 Loop time of 19.0049 on 1 procs for 1261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2539451431 -10.2540578905 -10.2540578905 Force two-norm initial, final = 0.0395598 3.653e-13 Force max component initial, final = 0.0385086 1.28779e-13 Final line search alpha, max atom move = 1 1.28779e-13 Iterations, force evaluations = 1261 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.589 | 18.589 | 18.589 | 0.0 | 97.81 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.08 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.55 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.2946 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139342 ave 139342 max 139342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139342 Ave neighs/atom = 1201.22 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438270 -10.24911 -10.24911 9.3150493 -0.55445376 1.2405483 27.259053 -10.24911 0 1438300 -10.249423 -10.249423 -0.42040968 2.0503637 -3.2943138 -0.01727898 -10.249423 0 1438400 -10.249452 -10.249452 -0.072926997 0.47209557 -0.36200747 -0.32886909 -10.249452 0 1438500 -10.249457 -10.249457 0.1121357 -0.092221113 0.53625283 -0.10762462 -10.249457 0 1438600 -10.249457 -10.249457 0.10528961 0.14263973 0.22005501 -0.046825901 -10.249457 0 1438700 -10.249457 -10.249457 0.012283906 0.028825014 0.02489804 -0.016871337 -10.249457 0 1438800 -10.249457 -10.249457 0.0075133249 0.010300394 0.00077500369 0.011464577 -10.249457 0 1438900 -10.249457 -10.249457 0.010050474 0.0094353465 0.0022801768 0.018435898 -10.249457 0 1439000 -10.249457 -10.249457 -0.0043267287 -0.0022245411 -0.0027155218 -0.0080401232 -10.249457 0 1439100 -10.249457 -10.249457 -0.00058675713 -0.0020021004 -0.0012855159 0.0015273449 -10.249457 0 1439200 -10.249457 -10.249457 -0.00020088847 -0.00051776032 -0.00054009886 0.00045519376 -10.249457 0 1439300 -10.249457 -10.249457 -0.00030725929 -0.00043244166 -0.00057761302 8.8276812e-05 -10.249457 0 1439330 -10.249457 -10.249457 -1.5372761e-07 4.552229e-06 1.1008319e-05 -1.602173e-05 -10.249457 0 Loop time of 15.9519 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2491100347 -10.2494574349 -10.2494574349 Force two-norm initial, final = 0.073133 2.60751e-07 Force max component initial, final = 0.0712663 5.66628e-08 Final line search alpha, max atom move = 0.5 2.83314e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 97.75 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.14 Comm | 0.088568 | 0.088568 | 0.088568 | 0.0 | 0.56 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.01 Other | | 0.2468 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139194 ave 139194 max 139194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139194 Ave neighs/atom = 1199.95 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 : 1439330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439330 -10.243166 -10.243166 11.913163 -1.5868596 2.043391 35.282957 -10.243166 0 1439400 -10.24371 -10.24371 0.021613371 -0.022254989 0.11980003 -0.032704932 -10.24371 0 1439500 -10.243719 -10.243719 -0.14781894 -0.1566091 -0.22275253 -0.064095186 -10.243719 0 1439600 -10.243719 -10.243719 -0.00064251804 0.051897355 -0.0020281003 -0.051796809 -10.243719 0 1439700 -10.243719 -10.243719 -0.014497288 -0.013867231 -0.041171894 0.01154726 -10.243719 0 1439800 -10.243719 -10.243719 0.0063545725 0.0037972835 0.0030359492 0.012230485 -10.243719 0 1439894 -10.243719 -10.243719 0.0010848153 0.00051602364 0.0009565213 0.0017819008 -10.243719 0 Loop time of 8.52683 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2431663752 -10.2437189938 -10.2437189938 Force two-norm initial, final = 0.0947535 6.50823e-06 Force max component initial, final = 0.0922734 4.65975e-06 Final line search alpha, max atom move = 1 4.65975e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3167 | 8.3167 | 8.3167 | 0.0 | 97.54 Neigh | 0.029735 | 0.029735 | 0.029735 | 0.0 | 0.35 Comm | 0.048484 | 0.048484 | 0.048484 | 0.0 | 0.57 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.01 Other | | 0.1312 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139086 ave 139086 max 139086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139086 Ave neighs/atom = 1199.02 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 : 1439894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439894 -10.237007 -10.237007 12.823301 -2.3499944 2.3869778 38.432919 -10.237007 0 1439900 -10.237433 -10.237433 -7.5219083 -10.673827 -9.0565265 -2.8353713 -10.237433 0 1440000 -10.237642 -10.237642 0.31973547 0.10679651 0.73625254 0.11615735 -10.237642 0 1440100 -10.237643 -10.237643 0.00076310328 0.0025401272 0.0013053018 -0.0015561191 -10.237643 0 1440200 -10.237643 -10.237643 1.2058017e-05 6.9018777e-05 0.00010864355 -0.00014148828 -10.237643 0 1440249 -10.237643 -10.237643 -1.3893265e-07 -6.7917737e-07 3.5921306e-07 -9.6833622e-08 -10.237643 0 Loop time of 5.41628 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2370071657 -10.2376430152 -10.2376430152 Force two-norm initial, final = 0.103303 5.98554e-08 Force max component initial, final = 0.100553 1.10237e-08 Final line search alpha, max atom move = 0.5 5.51187e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2518 | 5.2518 | 5.2518 | 0.0 | 96.96 Neigh | 0.048333 | 0.048333 | 0.048333 | 0.0 | 0.89 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 0.60 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Other | | 0.08331 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 1198.64 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 : 1440249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440249 -10.231186 -10.231186 12.508808 -2.7542583 2.4230217 37.85766 -10.231186 0 1440300 -10.231769 -10.231769 -0.014903869 -0.22925045 -0.1964602 0.38099904 -10.231769 0 1440400 -10.231791 -10.231791 0.1275633 0.14463776 0.24328562 -0.0052334979 -10.231791 0 1440500 -10.231791 -10.231791 -0.0036820829 -0.001585763 -0.0011110808 -0.0083494048 -10.231791 0 1440600 -10.231791 -10.231791 -0.00090590551 -0.0010441491 -0.0011806334 -0.00049293404 -10.231791 0 1440700 -10.231791 -10.231791 0.00038145956 0.0021100695 -0.0011516246 0.00018593374 -10.231791 0 1440800 -10.231791 -10.231791 -0.0015595407 -0.0017145274 -0.0013643463 -0.0015997483 -10.231791 0 1440900 -10.231791 -10.231791 0.00036955182 -0.00052496245 0.0013830238 0.00025059414 -10.231791 0 1440955 -10.231791 -10.231791 -2.3300771e-06 -2.0839746e-06 -8.1841751e-07 -4.0878391e-06 -10.231791 0 Loop time of 10.6827 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2311856828 -10.2317914216 -10.2317914216 Force two-norm initial, final = 0.101826 2.38727e-07 Force max component initial, final = 0.0990923 4.45473e-08 Final line search alpha, max atom move = 0.5 2.22736e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 97.57 Neigh | 0.03345 | 0.03345 | 0.03345 | 0.0 | 0.31 Comm | 0.06018 | 0.06018 | 0.06018 | 0.0 | 0.56 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.1655 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 1200.19 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 : 1440955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440955 -10.225985 -10.225985 11.362906 -2.9029404 2.2153127 34.776345 -10.225985 0 1441000 -10.226468 -10.226468 -1.7943463 -0.62653874 -1.9675389 -2.7889612 -10.226468 0 1441100 -10.226491 -10.226491 0.50844654 0.31733747 0.27008873 0.93791343 -10.226491 0 1441200 -10.226494 -10.226494 0.15872948 0.22530794 0.0083842149 0.2424963 -10.226494 0 1441300 -10.226494 -10.226494 0.074732067 0.096127885 0.039754307 0.08831401 -10.226494 0 1441400 -10.226494 -10.226494 0.023854587 0.058396794 -0.018415264 0.03158223 -10.226494 0 1441500 -10.226494 -10.226494 0.0099372478 0.026605603 -0.0044530283 0.0076591689 -10.226494 0 1441600 -10.226494 -10.226494 0.0017539826 -0.0021642818 -0.0013418155 0.008768045 -10.226494 0 1441700 -10.226494 -10.226494 0.00025660097 -0.0028849722 0.0015486613 0.0021061138 -10.226494 0 1441800 -10.226494 -10.226494 -0.00047760736 8.3984541e-05 0.0016305538 -0.0031473604 -10.226494 0 1441900 -10.226494 -10.226494 -0.00032992326 0.00015346199 -0.00075044825 -0.00039278351 -10.226494 0 1442000 -10.226494 -10.226494 -8.3897528e-05 -2.1252476e-05 -0.00019574838 -3.4691729e-05 -10.226494 0 1442012 -10.226494 -10.226494 -4.6054225e-07 2.1578909e-07 2.140003e-06 -3.7374188e-06 -10.226494 0 Loop time of 15.9825 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2259851822 -10.2264939939 -10.2264939939 Force two-norm initial, final = 0.0936069 2.92525e-07 Force max component initial, final = 0.0910685 5.81108e-08 Final line search alpha, max atom move = 0.5 2.90554e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.591 | 15.591 | 15.591 | 0.0 | 97.55 Neigh | 0.053111 | 0.053111 | 0.053111 | 0.0 | 0.33 Comm | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.57 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.247 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139370 ave 139370 max 139370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139370 Ave neighs/atom = 1201.47 Neighbor list builds = 29 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 : 1442012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442012 -10.221529 -10.221529 9.8325995 -2.7744922 1.9257957 30.346495 -10.221529 0 1442100 -10.221917 -10.221917 0.027216603 -0.11025623 0.12351019 0.068395851 -10.221917 0 1442200 -10.221918 -10.221918 -0.016650928 -0.06911113 -0.0047310159 0.023889362 -10.221918 0 1442300 -10.221918 -10.221918 0.0035661726 0.015551117 -0.0084992104 0.0036466111 -10.221918 0 1442400 -10.221918 -10.221918 0.00087420256 -0.00091869945 0.006075357 -0.0025340499 -10.221918 0 1442500 -10.221918 -10.221918 -0.00055046772 -0.0011518655 -0.00087429177 0.00037475414 -10.221918 0 1442600 -10.221918 -10.221918 0.00095640968 0.0017475478 0.00078283296 0.00033884829 -10.221918 0 1442700 -10.221918 -10.221918 -0.00023613782 -9.3216912e-05 -0.00043846892 -0.00017672762 -10.221918 0 1442728 -10.221918 -10.221918 3.1471524e-05 -6.1566511e-06 7.2487993e-05 2.8083232e-05 -10.221918 0 Loop time of 10.8274 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2215292972 -10.2219177606 -10.2219177606 Force two-norm initial, final = 0.0817342 3.11352e-07 Force max component initial, final = 0.0795022 1.8997e-07 Final line search alpha, max atom move = 0.5 9.4985e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 97.53 Neigh | 0.036918 | 0.036918 | 0.036918 | 0.0 | 0.34 Comm | 0.061359 | 0.061359 | 0.061359 | 0.0 | 0.57 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.1681 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139063 ave 139063 max 139063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139063 Ave neighs/atom = 1198.82 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 : 1442728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442728 -10.21786 -10.21786 8.12126 -2.4821733 1.5858239 25.260129 -10.21786 0 1442800 -10.218123 -10.218123 1.305975 0.99130891 1.035353 1.8912631 -10.218123 0 1442900 -10.218131 -10.218131 0.30447953 0.22697755 0.1723904 0.51407064 -10.218131 0 1443000 -10.218131 -10.218131 0.0095169507 0.00080387437 0.056166781 -0.028419803 -10.218131 0 1443100 -10.218131 -10.218131 0.092051902 0.14909505 -0.0014186986 0.12847935 -10.218131 0 1443200 -10.218131 -10.218131 0.0016811823 0.0033569413 0.001176713 0.00050989252 -10.218131 0 1443300 -10.218131 -10.218131 0.00012789824 -0.00011635956 0.00020215541 0.00029789886 -10.218131 0 1443361 -10.218131 -10.218131 -0.00011041724 -0.00018004922 2.9898278e-05 -0.00018110079 -10.218131 0 Loop time of 9.54677 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2178599065 -10.2181313489 -10.2181313489 Force two-norm initial, final = 0.0680739 6.86148e-07 Force max component initial, final = 0.0662023 4.74629e-07 Final line search alpha, max atom move = 1 4.74629e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3194 | 9.3194 | 9.3194 | 0.0 | 97.62 Neigh | 0.025586 | 0.025586 | 0.025586 | 0.0 | 0.27 Comm | 0.053799 | 0.053799 | 0.053799 | 0.0 | 0.56 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Other | | 0.1471 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139110 ave 139110 max 139110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139110 Ave neighs/atom = 1199.22 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 : 1443361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443361 -10.214981 -10.214981 6.3656236 -2.0501588 1.235477 19.911552 -10.214981 0 1443400 -10.215146 -10.215146 1.6880307 -0.64397988 1.3845413 4.3235308 -10.215146 0 1443500 -10.21515 -10.21515 -0.15431225 0.059796593 -0.43792145 -0.084811908 -10.21515 0 1443600 -10.215151 -10.215151 0.024959347 -0.050385908 -0.17917937 0.30444332 -10.215151 0 1443700 -10.215151 -10.215151 0.036672766 0.016945559 0.11153545 -0.018462714 -10.215151 0 1443800 -10.215152 -10.215152 0.056453175 0.077343748 0.041724761 0.050291015 -10.215152 0 1443900 -10.215152 -10.215152 0.00067103978 0.00069549286 0.00063844713 0.00067917936 -10.215152 0 1444000 -10.215152 -10.215152 0.00065865278 0.00062504199 0.00080271428 0.00054820207 -10.215152 0 1444072 -10.215152 -10.215152 3.6732021e-09 4.7222971e-06 -3.5015099e-06 -1.2097676e-06 -10.215152 0 Loop time of 10.7233 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2149809965 -10.2151518618 -10.2151518618 Force two-norm initial, final = 0.0536846 1.90232e-08 Force max component initial, final = 0.0522018 1.2384e-08 Final line search alpha, max atom move = 0.5 6.192e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 97.63 Neigh | 0.025849 | 0.025849 | 0.025849 | 0.0 | 0.24 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.56 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1672 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139083 ave 139083 max 139083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139083 Ave neighs/atom = 1198.99 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 : 1444072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444072 -10.21288 -10.21288 4.6257941 -1.5565532 0.89881461 14.535121 -10.21288 0 1444100 -10.21296 -10.21296 -0.28107154 -0.91685218 -0.86638386 0.94002142 -10.21296 0 1444200 -10.212969 -10.212969 -0.31775022 -0.017985451 -0.69138214 -0.24388307 -10.212969 0 1444300 -10.212972 -10.212972 -0.088702362 -0.2410592 -0.17832271 0.15327483 -10.212972 0 1444400 -10.212972 -10.212972 -0.017417321 0.10944132 -0.035451689 -0.1262416 -10.212972 0 1444500 -10.212973 -10.212973 -0.018481839 -0.008801831 -0.015983369 -0.030660317 -10.212973 0 1444600 -10.212973 -10.212973 -0.0040457951 -0.0081781309 -0.027680948 0.023721694 -10.212973 0 1444700 -10.212973 -10.212973 0.0086630442 0.011730937 0.0066212833 0.0076369121 -10.212973 0 1444787 -10.212973 -10.212973 4.1975201e-06 1.0209455e-05 1.6064664e-05 -1.3681559e-05 -10.212973 0 Loop time of 10.7701 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2128798977 -10.2129726112 -10.2129726112 Force two-norm initial, final = 0.0392091 1.10887e-06 Force max component initial, final = 0.0381165 2.83107e-07 Final line search alpha, max atom move = 0.5 1.41554e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.74 Neigh | 0.014583 | 0.014583 | 0.014583 | 0.0 | 0.14 Comm | 0.059964 | 0.059964 | 0.059964 | 0.0 | 0.56 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.01 Other | | 0.168 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 1198.58 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444787 -10.211541 -10.211541 2.9403389 -1.0049387 0.57176542 9.2541899 -10.211541 0 1444800 -10.211572 -10.211572 0.021785296 -0.22675987 0.057117306 0.23499845 -10.211572 0 1444900 -10.211579 -10.211579 -0.30119256 -0.047160851 -0.38281714 -0.4735997 -10.211579 0 1445000 -10.21158 -10.21158 0.04458087 0.076951849 0.054449162 0.0023415999 -10.21158 0 1445100 -10.21158 -10.21158 -0.024455989 -0.034995944 -0.020151921 -0.018220102 -10.21158 0 1445200 -10.21158 -10.21158 0.0011395666 -0.0052561657 0.00091404555 0.00776082 -10.21158 0 1445300 -10.21158 -10.21158 0.0004760868 0.0019178471 -0.00055462655 6.5039863e-05 -10.21158 0 1445400 -10.21158 -10.21158 0.00015593882 -0.00034325379 0.00046815773 0.00034291253 -10.21158 0 Loop time of 9.24135 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 = -10.211541168 -10.2115797687 -10.2115797687 Force two-norm initial, final = 0.0249737 1.77202e-06 Force max component initial, final = 0.0242727 1.22807e-06 Final line search alpha, max atom move = 1 1.22807e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0309 | 9.0309 | 9.0309 | 0.0 | 97.72 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 0.16 Comm | 0.051613 | 0.051613 | 0.051613 | 0.0 | 0.56 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1433 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139035 ave 139035 max 139035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139035 Ave neighs/atom = 1198.58 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445400 -10.210953 -10.210953 1.2989512 -0.43518279 0.26118889 4.0708475 -10.210953 0 1445500 -10.210961 -10.210961 0.083042046 0.064944357 0.23485331 -0.050671529 -10.210961 0 1445600 -10.210961 -10.210961 -0.10644735 -0.14256366 -0.13867373 -0.03810466 -10.210961 0 1445700 -10.210961 -10.210961 0.012110558 -0.010439973 0.047092383 -0.00032073629 -10.210961 0 1445800 -10.210961 -10.210961 0.00082633844 0.0064885334 -0.0037871899 -0.00022232821 -10.210961 0 1445900 -10.210961 -10.210961 -0.00016982826 0.00108753 -0.0032322352 0.0016352204 -10.210961 0 1446000 -10.210961 -10.210961 -0.0045582297 -0.01368574 0.0050543572 -0.0050433068 -10.210961 0 1446100 -10.210961 -10.210961 0.0039205604 0.0058991098 0.0029057134 0.0029568582 -10.210961 0 1446200 -10.210961 -10.210961 0.0038094876 0.0029515459 0.0048692411 0.0036076759 -10.210961 0 1446300 -10.210961 -10.210961 1.4988908e-05 6.5486665e-06 8.8376176e-06 2.9580441e-05 -10.210961 0 1446400 -10.210961 -10.210961 -1.1954679e-06 -2.8670987e-06 -1.3869353e-06 6.6763034e-07 -10.210961 0 1446457 -10.210961 -10.210961 -6.1121958e-10 5.1291934e-09 -4.9910276e-09 -1.9718245e-09 -10.210961 0 Loop time of 15.8822 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2109525226 -10.2109608771 -10.2109608771 Force two-norm initial, final = 0.011008 2.66227e-10 Force max component initial, final = 0.0106788 5.60685e-11 Final line search alpha, max atom move = 0.5 2.80342e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 97.84 Neigh | 0.0073931 | 0.0073931 | 0.0073931 | 0.0 | 0.05 Comm | 0.087437 | 0.087437 | 0.087437 | 0.0 | 0.55 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.2475 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139025 ave 139025 max 139025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139025 Ave neighs/atom = 1198.49 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446457 -10.211109 -10.211109 -0.31336064 0.13436508 -0.070064711 -1.0043823 -10.211109 0 1446500 -10.21111 -10.21111 0.037119387 0.035204252 0.026984978 0.049168931 -10.21111 0 1446600 -10.21111 -10.21111 -0.0071378597 -0.0051332993 0.0019940588 -0.018274338 -10.21111 0 1446700 -10.21111 -10.21111 -5.1471321e-05 -6.1586964e-05 -0.00011571345 2.2886449e-05 -10.21111 0 1446800 -10.21111 -10.21111 -1.200112e-08 -1.2181771e-07 -3.3410799e-07 4.1992235e-07 -10.21111 0 1446812 -10.21111 -10.21111 1.3552274e-09 1.2892928e-09 2.0984697e-09 6.7791985e-10 -10.21111 0 Loop time of 5.33567 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2111086169 -10.2111099502 -10.2111099502 Force two-norm initial, final = 0.00281535 4.52132e-10 Force max component initial, final = 0.00263487 1.10672e-10 Final line search alpha, max atom move = 0.5 5.5336e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.223 | 5.223 | 5.223 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 0.55 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Other | | 0.08291 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139059 ave 139059 max 139059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139059 Ave neighs/atom = 1198.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446812 -10.212012 -10.212012 -1.8507099 0.66750523 -0.36095872 -5.8586762 -10.212012 0 1446900 -10.212028 -10.212028 -0.13001496 -0.254368 -0.12209431 -0.013582568 -10.212028 0 1447000 -10.212028 -10.212028 -0.038948943 -0.08983591 -0.080424177 0.053413257 -10.212028 0 1447100 -10.212028 -10.212028 0.0015925015 -0.0023522016 -0.0038173345 0.010947041 -10.212028 0 1447200 -10.212028 -10.212028 -0.00077101975 -2.7215684e-05 -0.0016051458 -0.00068069779 -10.212028 0 1447300 -10.212028 -10.212028 2.1569859e-05 -0.0001660177 0.00033101339 -0.00010028612 -10.212028 0 1447400 -10.212028 -10.212028 1.8462799e-07 3.1069787e-07 -2.56436e-07 4.9962208e-07 -10.212028 0 1447500 -10.212028 -10.212028 -6.4430189e-08 6.9548656e-08 -1.9725674e-07 -6.5582484e-08 -10.212028 0 1447518 -10.212028 -10.212028 -6.1405753e-11 -1.2508869e-10 -4.8969785e-11 -1.0158784e-11 -10.212028 0 Loop time of 10.6274 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2120116304 -10.2120284866 -10.2120284866 Force two-norm initial, final = 0.0158288 1.30259e-11 Force max component initial, final = 0.0153693 3.16073e-12 Final line search alpha, max atom move = 0.5 1.58037e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 97.81 Neigh | 0.0073652 | 0.0073652 | 0.0073652 | 0.0 | 0.07 Comm | 0.058625 | 0.058625 | 0.058625 | 0.0 | 0.55 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139021 ave 139021 max 139021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139021 Ave neighs/atom = 1198.46 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447518 -10.213671 -10.213671 -3.3744145 1.1586176 -0.6464426 -10.635419 -10.213671 0 1447600 -10.213723 -10.213723 0.41481103 0.15596941 0.90310301 0.18536067 -10.213723 0 1447700 -10.213725 -10.213725 -0.00085017574 0.2379271 -0.061145137 -0.17933249 -10.213725 0 1447800 -10.213725 -10.213725 0.020968999 -0.0036840889 0.016867633 0.049723454 -10.213725 0 1447900 -10.213725 -10.213725 0.00079303826 -0.0033179166 0.0086412329 -0.0029442015 -10.213725 0 1448000 -10.213725 -10.213725 0.0010920592 -0.00013051586 0.0011245106 0.0022821829 -10.213725 0 1448100 -10.213725 -10.213725 1.614315e-05 8.8901266e-05 8.5079105e-05 -0.00012555092 -10.213725 0 1448200 -10.213725 -10.213725 6.7237033e-07 9.2193414e-07 -3.1341722e-06 4.2293491e-06 -10.213725 0 1448300 -10.213725 -10.213725 4.4876049e-07 9.9076153e-07 -8.0612789e-09 3.635812e-07 -10.213725 0 1448400 -10.213725 -10.213725 -1.7592548e-09 -1.0223816e-07 9.9263317e-08 -2.3029229e-09 -10.213725 0 1448500 -10.213725 -10.213725 -1.3078625e-08 -1.2855902e-09 -2.6953729e-08 -1.0996556e-08 -10.213725 0 1448564 -10.213725 -10.213725 -2.6335015e-10 1.8053091e-09 -1.1158282e-09 -1.4795313e-09 -10.213725 0 Loop time of 15.7176 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2136709137 -10.2137253362 -10.2137253362 Force two-norm initial, final = 0.028695 8.74261e-12 Force max component initial, final = 0.027898 4.73474e-12 Final line search alpha, max atom move = 1 4.73474e-12 Iterations, force evaluations = 1046 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.373 | 15.373 | 15.373 | 0.0 | 97.81 Neigh | 0.010919 | 0.010919 | 0.010919 | 0.0 | 0.07 Comm | 0.087401 | 0.087401 | 0.087401 | 0.0 | 0.56 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.2446 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448564 -10.216101 -10.216101 -4.8590794 1.6240381 -0.9321336 -15.269143 -10.216101 0 1448600 -10.216208 -10.216208 -0.084405055 -0.47752336 0.24643654 -0.022128341 -10.216208 0 1448700 -10.216214 -10.216214 0.026796033 0.034782579 0.00029844686 0.045307074 -10.216214 0 1448800 -10.216214 -10.216214 0.025323233 0.037069433 0.036800633 0.0020996334 -10.216214 0 1448900 -10.216214 -10.216214 0.0076831768 0.011580918 0.018109714 -0.006641102 -10.216214 0 1449000 -10.216214 -10.216214 -6.0650808e-05 -0.0020317491 -0.0016062058 0.0034560025 -10.216214 0 1449100 -10.216214 -10.216214 0.00011563189 0.00013777144 0.00017601466 3.3109562e-05 -10.216214 0 1449136 -10.216214 -10.216214 -4.8660622e-06 8.8788745e-06 -3.1291085e-06 -2.0347953e-05 -10.216214 0 Loop time of 8.62565 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.21610067 -10.2162139888 -10.2162139888 Force two-norm initial, final = 0.0411787 9.56281e-08 Force max component initial, final = 0.0400466 5.3367e-08 Final line search alpha, max atom move = 1 5.3367e-08 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4311 | 8.4311 | 8.4311 | 0.0 | 97.74 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 0.13 Comm | 0.048006 | 0.048006 | 0.048006 | 0.0 | 0.56 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.01 Other | | 0.1345 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139128 ave 139128 max 139128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139128 Ave neighs/atom = 1199.38 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 : 1449136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449136 -10.219315 -10.219315 -6.3059913 1.9838817 -1.2215792 -19.680276 -10.219315 0 1449200 -10.219503 -10.219503 0.17999372 0.24804349 0.10395726 0.18798041 -10.219503 0 1449300 -10.219506 -10.219506 -0.093595825 -0.11773956 -0.16141022 -0.0016376939 -10.219506 0 1449400 -10.219507 -10.219507 0.022552009 0.019304053 0.0079063576 0.040445618 -10.219507 0 1449500 -10.219507 -10.219507 0.0017985441 0.0012039681 0.0023187312 0.001872933 -10.219507 0 1449600 -10.219507 -10.219507 0.00038174396 0.00031219538 0.00037325504 0.00045978147 -10.219507 0 1449700 -10.219507 -10.219507 1.1975586e-05 -1.2232364e-05 2.1150587e-05 2.7008536e-05 -10.219507 0 1449800 -10.219507 -10.219507 -1.4293225e-05 -1.9873133e-05 -1.4175042e-05 -8.8315004e-06 -10.219507 0 1449868 -10.219507 -10.219507 -1.5071315e-08 -2.8014587e-08 -4.109244e-08 2.3893082e-08 -10.219507 0 Loop time of 10.9997 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2193148142 -10.2195068535 -10.2195068535 Force two-norm initial, final = 0.0530486 9.75063e-10 Force max component initial, final = 0.0516042 2.98057e-10 Final line search alpha, max atom move = 0.5 1.49029e-10 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 97.57 Neigh | 0.033117 | 0.033117 | 0.033117 | 0.0 | 0.30 Comm | 0.062308 | 0.062308 | 0.062308 | 0.0 | 0.57 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.01 Other | | 0.1706 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139149 ave 139149 max 139149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139149 Ave neighs/atom = 1199.56 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 : 1449868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449868 -10.223316 -10.223316 -7.7206377 2.2185116 -1.5070093 -23.873416 -10.223316 0 1449900 -10.223573 -10.223573 0.19397526 -0.32120554 1.1086336 -0.20550228 -10.223573 0 1450000 -10.223597 -10.223597 0.19090014 -0.59125421 0.97406548 0.18988916 -10.223597 0 1450100 -10.223602 -10.223602 -0.34651282 -0.55883664 -0.40288393 -0.077817902 -10.223602 0 1450200 -10.223603 -10.223603 0.012263566 0.1224268 0.28948384 -0.37511995 -10.223603 0 1450300 -10.223604 -10.223604 0.028535946 0.023643073 5.162153e-05 0.061913144 -10.223604 0 1450400 -10.223604 -10.223604 0.0092108946 0.0035213177 0.0071806694 0.016930697 -10.223604 0 1450500 -10.223604 -10.223604 0.0009097663 0.00049774252 0.0032164856 -0.00098492917 -10.223604 0 1450600 -10.223604 -10.223604 -0.0016655174 -0.0026665024 -0.0019240719 -0.00040597797 -10.223604 0 1450700 -10.223604 -10.223604 -0.00013053821 9.7340004e-06 -8.0969898e-05 -0.00032037873 -10.223604 0 1450799 -10.223604 -10.223604 3.2565035e-07 4.1640513e-08 6.2651575e-07 3.0879479e-07 -10.223604 0 Loop time of 14.0088 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 = -10.2233160525 -10.2236035939 -10.2236035939 Force two-norm initial, final = 0.0643025 1.89216e-09 Force max component initial, final = 0.0625811 1.64182e-09 Final line search alpha, max atom move = 1 1.64182e-09 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 97.64 Neigh | 0.03305 | 0.03305 | 0.03305 | 0.0 | 0.24 Comm | 0.078815 | 0.078815 | 0.078815 | 0.0 | 0.56 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.01 Other | | 0.2181 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1450799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450799 -10.22808 -10.22808 -8.9736121 2.3582731 -1.739155 -27.539954 -10.22808 0 1450800 -10.228097 -10.228097 3.8418084 6.7059482 5.0524798 -0.23300266 -10.228097 0 1450900 -10.228467 -10.228467 1.4036125 0.059761885 2.0355484 2.1155271 -10.228467 0 1451000 -10.22847 -10.22847 0.087660443 -0.11746392 0.30486157 0.075583678 -10.22847 0 1451100 -10.228471 -10.228471 -0.017846448 0.12968467 -0.0095394958 -0.17368452 -10.228471 0 1451200 -10.228471 -10.228471 0.020864374 0.026408389 0.01896747 0.017217264 -10.228471 0 1451300 -10.228471 -10.228471 0.0010891546 0.022345786 -0.003099837 -0.015978485 -10.228471 0 1451400 -10.228471 -10.228471 -0.0046477181 -0.0067697718 -0.014299144 0.0071257615 -10.228471 0 1451500 -10.228471 -10.228471 0.00059803981 0.00052874675 0.001209996 5.5376666e-05 -10.228471 0 1451600 -10.228471 -10.228471 -6.2011316e-06 3.2466831e-06 -6.228598e-05 4.0435902e-05 -10.228471 0 1451700 -10.228471 -10.228471 -8.2703468e-06 -1.0655182e-05 -1.5043531e-05 8.8767201e-07 -10.228471 0 1451800 -10.228471 -10.228471 4.6448216e-07 -8.292167e-07 2.4808386e-06 -2.5817542e-07 -10.228471 0 1451861 -10.228471 -10.228471 -1.9094995e-09 -6.4036367e-07 -4.7699844e-07 1.1116336e-06 -10.228471 0 Loop time of 15.9818 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2280798909 -10.2284714434 -10.2284714434 Force two-norm initial, final = 0.0741357 4.676e-09 Force max component initial, final = 0.0721672 2.91305e-09 Final line search alpha, max atom move = 0.5 1.45652e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.62 | 15.62 | 15.62 | 0.0 | 97.74 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.14 Comm | 0.08901 | 0.08901 | 0.08901 | 0.0 | 0.56 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.2489 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 1451861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451861 -10.233521 -10.233521 -10.012079 2.3439094 -1.9072971 -30.472851 -10.233521 0 1451900 -10.233978 -10.233978 -0.40272022 -0.31361908 -0.05259845 -0.84194312 -10.233978 0 1452000 -10.23401 -10.23401 0.15833287 0.21970822 0.25659126 -0.0013008739 -10.23401 0 1452100 -10.23401 -10.23401 0.027369975 0.031049511 0.032674466 0.018385947 -10.23401 0 1452200 -10.23401 -10.23401 0.011713578 0.011442537 0.013908795 0.0097894029 -10.23401 0 1452300 -10.23401 -10.23401 0.00079959532 0.0012895092 -0.00187896 0.0029882367 -10.23401 0 1452400 -10.23401 -10.23401 1.5544429e-06 2.2798541e-06 -1.7669384e-06 4.1504128e-06 -10.23401 0 1452500 -10.23401 -10.23401 2.9198015e-08 6.5388308e-08 -5.3043067e-09 2.7510044e-08 -10.23401 0 1452575 -10.23401 -10.23401 1.2591469e-11 6.8390143e-11 5.4674869e-12 -3.6083223e-11 -10.23401 0 Loop time of 10.7831 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.233520951 -10.2340102683 -10.2340102683 Force two-norm initial, final = 0.0819733 1.08541e-12 Force max component initial, final = 0.0798205 2.84656e-13 Final line search alpha, max atom move = 0.5 1.42328e-13 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 97.45 Neigh | 0.044476 | 0.044476 | 0.044476 | 0.0 | 0.41 Comm | 0.061863 | 0.061863 | 0.061863 | 0.0 | 0.57 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.01 Other | | 0.1675 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139005 ave 139005 max 139005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139005 Ave neighs/atom = 1198.32 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 : 1452575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452575 -10.239445 -10.239445 -10.634839 2.1539523 -1.9886994 -32.069769 -10.239445 0 1452600 -10.239951 -10.239951 1.115853 -0.66903238 9.0083699 -4.9917786 -10.239951 0 1452700 -10.239998 -10.239998 0.098211869 -0.011128496 0.12736265 0.17840145 -10.239998 0 1452800 -10.239999 -10.239999 0.10300877 0.22845521 0.046318598 0.034252491 -10.239999 0 1452900 -10.239999 -10.239999 -0.0026087613 -0.016981825 0.0037266231 0.005428918 -10.239999 0 1453000 -10.239999 -10.239999 -0.02535692 -0.033844543 -0.023388226 -0.018837991 -10.239999 0 1453100 -10.239999 -10.239999 -0.0035041109 -0.0073491971 -0.0049310025 0.0017678669 -10.239999 0 1453200 -10.239999 -10.239999 -0.0015469586 -0.0022656594 -0.0033134558 0.00093823951 -10.239999 0 1453300 -10.239999 -10.239999 -0.0036108368 -0.0042892501 -0.004595748 -0.0019475124 -10.239999 0 1453400 -10.239999 -10.239999 0.00043565381 0.00031628084 0.0016441415 -0.0006534609 -10.239999 0 1453500 -10.239999 -10.239999 9.000163e-07 -5.907749e-05 3.4332798e-05 2.7444742e-05 -10.239999 0 1453600 -10.239999 -10.239999 -3.2031131e-07 -8.5794949e-07 9.0284509e-07 -1.0058295e-06 -10.239999 0 1453638 -10.239999 -10.239999 1.2230475e-09 2.3139597e-09 4.1504625e-10 9.4013666e-10 -10.239999 0 Loop time of 16.0131 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2394451394 -10.2399987214 -10.2399987214 Force two-norm initial, final = 0.0862168 8.80795e-11 Force max component initial, final = 0.0839662 2.13441e-11 Final line search alpha, max atom move = 0.5 1.0672e-11 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.625 | 15.625 | 15.625 | 0.0 | 97.58 Neigh | 0.047755 | 0.047755 | 0.047755 | 0.0 | 0.30 Comm | 0.090405 | 0.090405 | 0.090405 | 0.0 | 0.56 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.2482 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139111 ave 139111 max 139111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139111 Ave neighs/atom = 1199.23 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 : 1453638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453638 -10.245477 -10.245477 -10.589397 1.7134171 -1.8745508 -31.607057 -10.245477 0 1453700 -10.246013 -10.246013 -0.16885984 -0.3516498 -0.11779062 -0.037139094 -10.246013 0 1453800 -10.246023 -10.246023 0.052786264 -0.048134249 0.17253886 0.033954181 -10.246023 0 1453900 -10.246023 -10.246023 0.010229888 0.017677048 0.0065267599 0.0064858554 -10.246023 0 1454000 -10.246023 -10.246023 0.059152436 0.048911261 0.059956519 0.068589529 -10.246023 0 1454100 -10.246023 -10.246023 0.0084910962 0.010318618 -0.00051161896 0.015666289 -10.246023 0 1454200 -10.246023 -10.246023 0.00070623468 0.00043923222 0.00067185458 0.0010076172 -10.246023 0 1454300 -10.246023 -10.246023 0.00030032514 0.00026315498 0.0004180578 0.00021976263 -10.246023 0 1454400 -10.246023 -10.246023 -1.2855089e-05 -0.00011131796 2.4528125e-05 4.8224568e-05 -10.246023 0 1454500 -10.246023 -10.246023 1.4525138e-06 2.488283e-06 1.680765e-06 1.8849349e-07 -10.246023 0 1454600 -10.246023 -10.246023 1.4868992e-08 4.0735973e-08 6.5290153e-09 -2.6580126e-09 -10.246023 0 1454687 -10.246023 -10.246023 -1.5699723e-08 -2.250792e-08 -8.6541239e-09 -1.5937126e-08 -10.246023 0 Loop time of 15.7863 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2454769185 -10.2460234785 -10.2460234785 Force two-norm initial, final = 0.0849059 7.76877e-11 Force max component initial, final = 0.0827167 5.88701e-11 Final line search alpha, max atom move = 1 5.88701e-11 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 97.64 Neigh | 0.036785 | 0.036785 | 0.036785 | 0.0 | 0.23 Comm | 0.088683 | 0.088683 | 0.088683 | 0.0 | 0.56 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.01 Other | | 0.2449 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139141 ave 139141 max 139141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139141 Ave neighs/atom = 1199.49 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 : 1454687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454687 -10.25099 -10.25099 -9.5412465 0.97673176 -1.4987381 -28.101733 -10.25099 0 1454700 -10.251339 -10.251339 -1.8343253 -2.1453305 -2.5637566 -0.79388887 -10.251339 0 1454800 -10.25142 -10.25142 -0.81089041 -0.6774199 -0.15300763 -1.6022437 -10.25142 0 1454900 -10.251423 -10.251423 -0.018364568 0.10786127 0.04716362 -0.21011859 -10.251423 0 1455000 -10.251424 -10.251424 0.13371717 0.21051837 0.15963259 0.031000554 -10.251424 0 1455100 -10.251424 -10.251424 -0.025732064 0.049634828 -0.033697729 -0.093133292 -10.251424 0 1455200 -10.251424 -10.251424 -0.017417128 0.023402144 -0.003844146 -0.071809383 -10.251424 0 1455300 -10.251424 -10.251424 -0.0026172422 0.0061724975 0.0066728625 -0.020697087 -10.251424 0 1455400 -10.251424 -10.251424 0.00011475954 0.00013670678 0.00015115953 5.6412318e-05 -10.251424 0 1455500 -10.251424 -10.251424 -3.5632345e-05 -8.4317654e-05 -0.00010147771 7.889833e-05 -10.251424 0 1455600 -10.251424 -10.251424 6.824252e-07 2.1938707e-06 2.0377107e-06 -2.1843058e-06 -10.251424 0 1455649 -10.251424 -10.251424 4.6790349e-09 -2.3389399e-09 -6.8745331e-09 2.3250578e-08 -10.251424 0 Loop time of 14.5555 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2509898718 -10.2514242198 -10.2514242198 Force two-norm initial, final = 0.0754107 9.29164e-11 Force max component initial, final = 0.0735108 6.08253e-11 Final line search alpha, max atom move = 1 6.08253e-11 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.205 | 14.205 | 14.205 | 0.0 | 97.59 Neigh | 0.040596 | 0.040596 | 0.040596 | 0.0 | 0.28 Comm | 0.082141 | 0.082141 | 0.082141 | 0.0 | 0.56 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.2261 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139259 ave 139259 max 139259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139259 Ave neighs/atom = 1200.51 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 : 1455649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455649 -10.255108 -10.255108 -6.9944188 0.1222995 -0.6965998 -20.408956 -10.255108 0 1455700 -10.255334 -10.255334 -0.072692172 1.5591229 -0.50490064 -1.2722988 -10.255334 0 1455800 -10.255339 -10.255339 -0.070178187 -0.11230865 -0.02218056 -0.076045357 -10.255339 0 1455900 -10.25534 -10.25534 0.012103525 0.010743761 0.014246229 0.011320586 -10.25534 0 1456000 -10.25534 -10.25534 0.00081406405 0.0010264316 0.00073139185 0.00068436872 -10.25534 0 1456100 -10.25534 -10.25534 0.00017434653 0.0010329105 -0.0009287649 0.00041889401 -10.25534 0 1456200 -10.25534 -10.25534 -5.6694359e-06 -4.3328916e-05 -5.0174471e-06 3.1338056e-05 -10.25534 0 1456300 -10.25534 -10.25534 1.7782645e-05 -0.00010942554 0.00017917991 -1.6406441e-05 -10.25534 0 1456365 -10.25534 -10.25534 2.5548136e-08 -4.8079343e-08 1.2227992e-07 2.4438271e-09 -10.25534 0 Loop time of 10.7602 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2551082482 -10.2553395263 -10.2553395263 Force two-norm initial, final = 0.0547249 2.65374e-09 Force max component initial, final = 0.053367 6.42624e-10 Final line search alpha, max atom move = 0.5 3.21312e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 97.56 Neigh | 0.032907 | 0.032907 | 0.032907 | 0.0 | 0.31 Comm | 0.06076 | 0.06076 | 0.06076 | 0.0 | 0.56 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Other | | 0.1676 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139352 ave 139352 max 139352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139352 Ave neighs/atom = 1201.31 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 : 1456365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456365 -10.256922 -10.256922 -3.0294296 -0.93848978 0.47746352 -8.6272626 -10.256922 0 1456400 -10.256966 -10.256966 -0.109491 0.030343758 -0.18548537 -0.1733314 -10.256966 0 1456500 -10.256969 -10.256969 0.0021454613 0.022875143 -0.03319112 0.016752361 -10.256969 0 1456600 -10.256969 -10.256969 -0.0072992928 -0.09911914 0.11441141 -0.037190147 -10.256969 0 1456700 -10.256969 -10.256969 -0.0036488319 0.033316079 0.015444201 -0.059706776 -10.256969 0 1456800 -10.256969 -10.256969 -0.0083119307 -0.0037426025 -0.012549525 -0.008643665 -10.256969 0 1456900 -10.256969 -10.256969 -0.00043590501 0.00024580053 -0.0010745834 -0.00047893212 -10.256969 0 1457000 -10.256969 -10.256969 6.5992282e-07 -2.8467679e-06 -3.5111528e-06 8.3376892e-06 -10.256969 0 1457014 -10.256969 -10.256969 -7.6294809e-06 -2.1654099e-05 7.5485833e-06 -8.7829266e-06 -10.256969 0 Loop time of 9.78396 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2569218756 -10.2569691237 -10.2569691237 Force two-norm initial, final = 0.0233813 6.42547e-08 Force max component initial, final = 0.0225532 5.66005e-08 Final line search alpha, max atom move = 1 5.66005e-08 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5697 | 9.5697 | 9.5697 | 0.0 | 97.81 Neigh | 0.007395 | 0.007395 | 0.007395 | 0.0 | 0.08 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 0.55 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1517 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139377 ave 139377 max 139377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139377 Ave neighs/atom = 1201.53 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457014 -10.255958 -10.255958 1.8553806 -1.911232 1.8661225 5.6112513 -10.255958 0 1457100 -10.255981 -10.255981 -0.51483855 -0.35641 -0.65828263 -0.52982303 -10.255981 0 1457200 -10.255982 -10.255982 -0.15442676 -0.21862203 -0.08183642 -0.16282182 -10.255982 0 1457300 -10.255982 -10.255982 0.054562319 0.093567467 0.11423066 -0.044111169 -10.255982 0 1457400 -10.255983 -10.255983 -0.017332788 -0.014127696 -0.0096545798 -0.02821609 -10.255983 0 1457500 -10.255983 -10.255983 -0.013866514 -0.04128356 0.0065145364 -0.0068305188 -10.255983 0 1457600 -10.255983 -10.255983 0.00067511838 -0.0015216072 0.0030639363 0.00048302601 -10.255983 0 1457700 -10.255983 -10.255983 -1.3303546e-05 -8.8941113e-05 5.2673431e-05 -3.642957e-06 -10.255983 0 1457727 -10.255983 -10.255983 2.6583126e-05 5.6679039e-05 -3.6474511e-05 5.954485e-05 -10.255983 0 Loop time of 10.7181 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2559583947 -10.255982638 -10.255982638 Force two-norm initial, final = 0.0167482 2.74626e-07 Force max component initial, final = 0.0146672 1.55641e-07 Final line search alpha, max atom move = 0.5 7.78203e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 97.82 Neigh | 0.0073562 | 0.0073562 | 0.0073562 | 0.0 | 0.07 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 0.55 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Other | | 0.1663 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139380 ave 139380 max 139380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139380 Ave neighs/atom = 1201.55 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457727 -10.252551 -10.252551 6.3788512 -2.8107421 3.0579953 18.8893 -10.252551 0 1457800 -10.252725 -10.252725 0.024344341 -0.19230613 0.2697996 -0.004460447 -10.252725 0 1457900 -10.252727 -10.252727 0.050731084 0.0073638771 0.072698183 0.072131191 -10.252727 0 1458000 -10.252728 -10.252728 -0.036296782 -0.072272705 -0.013256363 -0.023361277 -10.252728 0 1458100 -10.252728 -10.252728 -0.013045409 -0.014145566 -0.015617214 -0.0093734477 -10.252728 0 1458200 -10.252728 -10.252728 0.0061537713 0.0061759771 0.011752652 0.00053268433 -10.252728 0 1458300 -10.252728 -10.252728 -0.0016033854 -0.0039278343 -0.002153652 0.0012713303 -10.252728 0 1458400 -10.252728 -10.252728 0.00033085688 0.00083316289 0.0013961816 -0.0012367739 -10.252728 0 1458500 -10.252728 -10.252728 -0.00011574814 8.6344093e-05 -0.00076273021 0.00032914169 -10.252728 0 1458600 -10.252728 -10.252728 -0.00023999406 0.0013104821 -0.00065877874 -0.0013716855 -10.252728 0 1458675 -10.252728 -10.252728 0.00044447311 -0.00023492539 0.00086925932 0.00069908539 -10.252728 0 Loop time of 14.2721 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2525514574 -10.2527276398 -10.2527276398 Force two-norm initial, final = 0.051794 3.14179e-06 Force max component initial, final = 0.0493778 2.27263e-06 Final line search alpha, max atom move = 1 2.27263e-06 Iterations, force evaluations = 948 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 97.79 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 0.10 Comm | 0.078768 | 0.078768 | 0.078768 | 0.0 | 0.55 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.01 Other | | 0.2212 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139266 ave 139266 max 139266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139266 Ave neighs/atom = 1200.57 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 : 1458675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458675 -10.247636 -10.247636 9.5718965 -3.3926947 3.8139387 28.294446 -10.247636 0 1458700 -10.247971 -10.247971 0.86139406 -1.0649155 1.4859808 2.1631169 -10.247971 0 1458800 -10.248001 -10.248001 -0.090146812 -0.3878686 0.2730708 -0.15564264 -10.248001 0 1458900 -10.248004 -10.248004 0.024797306 0.094525398 0.043083528 -0.063217008 -10.248004 0 1459000 -10.248004 -10.248004 0.024787645 0.0028436827 0.02334976 0.048169492 -10.248004 0 1459100 -10.248004 -10.248004 0.00146496 -0.0086392365 0.00030078092 0.012733336 -10.248004 0 1459200 -10.248004 -10.248004 0.005345669 0.0084672416 0.012308613 -0.0047388478 -10.248004 0 1459300 -10.248004 -10.248004 -0.0005376087 -0.00037975806 -0.0024178366 0.0011847685 -10.248004 0 1459400 -10.248004 -10.248004 -0.00076442202 -0.002604589 0.0021096909 -0.001798368 -10.248004 0 1459500 -10.248004 -10.248004 0.00027881741 0.0015636239 -0.00029028227 -0.00043688942 -10.248004 0 1459600 -10.248004 -10.248004 0.0040857941 0.0065749836 0.0013661778 0.004316221 -10.248004 0 1459700 -10.248004 -10.248004 0.00033062425 0.0011634412 -0.00099231753 0.00082074909 -10.248004 0 1459740 -10.248004 -10.248004 -9.104743e-06 4.275162e-05 -4.4320328e-05 -2.5745521e-05 -10.248004 0 Loop time of 16.059 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2476355893 -10.2480044226 -10.2480044226 Force two-norm initial, final = 0.0769699 1.61812e-06 Force max component initial, final = 0.0739796 3.25161e-07 Final line search alpha, max atom move = 0.5 1.6258e-07 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.694 | 15.694 | 15.694 | 0.0 | 97.73 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.16 Comm | 0.089174 | 0.089174 | 0.089174 | 0.0 | 0.56 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.01 Other | | 0.2487 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139142 ave 139142 max 139142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139142 Ave neighs/atom = 1199.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459740 -10.24218 -10.24218 11.063634 -3.7217137 4.0183192 32.894296 -10.24218 0 1459800 -10.242641 -10.242641 -0.18099394 -0.29059834 -0.02269378 -0.22968968 -10.242641 0 1459900 -10.242659 -10.242659 -0.014082999 -0.017893337 0.19223961 -0.21659527 -10.242659 0 1460000 -10.242659 -10.242659 0.029543765 -0.055192608 0.057618991 0.086204913 -10.242659 0 1460100 -10.242659 -10.242659 0.02236713 0.021402266 0.024849789 0.020849336 -10.242659 0 1460200 -10.242659 -10.242659 0.0062571675 0.0050114893 0.0063188421 0.0074411711 -10.242659 0 1460300 -10.242659 -10.242659 0.00044316888 0.00060086456 0.00057749004 0.00015115205 -10.242659 0 1460400 -10.242659 -10.242659 0.00024075765 0.00078241226 0.00043275296 -0.00049289227 -10.242659 0 1460500 -10.242659 -10.242659 -3.2483098e-06 3.5353333e-05 1.5239808e-05 -6.0338071e-05 -10.242659 0 1460600 -10.242659 -10.242659 6.4825508e-06 -1.756582e-06 3.9492178e-06 1.7255017e-05 -10.242659 0 1460700 -10.242659 -10.242659 -4.8073191e-06 -3.4025835e-06 -3.86677e-06 -7.1526038e-06 -10.242659 0 1460797 -10.242659 -10.242659 2.2751941e-09 -2.0230935e-08 1.8989783e-08 8.0667347e-09 -10.242659 0 Loop time of 15.9111 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2421797621 -10.2426593846 -10.2426593846 Force two-norm initial, final = 0.0892597 4.25701e-09 Force max component initial, final = 0.0860346 1.14573e-09 Final line search alpha, max atom move = 0.5 5.72863e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.545 | 15.545 | 15.545 | 0.0 | 97.70 Neigh | 0.028937 | 0.028937 | 0.028937 | 0.0 | 0.18 Comm | 0.089181 | 0.089181 | 0.089181 | 0.0 | 0.56 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.2466 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138998 ave 138998 max 138998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138998 Ave neighs/atom = 1198.26 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 : 1460797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460797 -10.246006 -10.246006 -6.5195097 -1.3458175 0.81457554 -19.027287 -10.246006 0 1460800 -10.246021 -10.246021 2.5843993 -1.3246036 -5.1675033 14.245305 -10.246021 0 1460900 -10.246195 -10.246195 -0.15738751 -0.087335406 -0.16161637 -0.22321074 -10.246195 0 1461000 -10.246195 -10.246195 -0.0075104779 -0.0665257 0.011741762 0.032252505 -10.246195 0 1461100 -10.246195 -10.246195 0.050473058 0.017383898 0.085992166 0.04804311 -10.246195 0 1461200 -10.246195 -10.246195 -0.01342499 -0.018686566 -0.03353361 0.011945206 -10.246195 0 1461300 -10.246195 -10.246195 -0.0012011059 -0.0024044049 0.00017211801 -0.0013710307 -10.246195 0 1461400 -10.246195 -10.246195 -0.00025358428 -5.655099e-05 -0.0004510112 -0.00025319063 -10.246195 0 1461500 -10.246195 -10.246195 -0.00027549477 -0.00094312837 -0.00023461977 0.00035126382 -10.246195 0 1461503 -10.246195 -10.246195 -2.1612484e-07 3.6617943e-06 -7.140045e-06 2.8298762e-06 -10.246195 0 Loop time of 10.66 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2460063934 -10.2461951886 -10.2461951886 Force two-norm initial, final = 0.0511234 4.67901e-07 Force max component initial, final = 0.0497849 1.3012e-07 Final line search alpha, max atom move = 0.5 6.50599e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 97.68 Neigh | 0.022195 | 0.022195 | 0.022195 | 0.0 | 0.21 Comm | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.56 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139278 ave 139278 max 139278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139278 Ave neighs/atom = 1200.67 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 : 1461503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461503 -10.240616 -10.240616 10.660363 -4.2341668 4.5393853 31.675869 -10.240616 0 1461600 -10.241055 -10.241055 1.7560796 0.80646689 2.8283673 1.6334046 -10.241055 0 1461700 -10.241059 -10.241059 -0.033142145 -0.088997354 0.13480973 -0.14523881 -10.241059 0 1461800 -10.241059 -10.241059 -0.041501108 -0.019886858 -0.027993348 -0.076623118 -10.241059 0 1461900 -10.241059 -10.241059 0.00011212762 -0.00092336763 -0.0014803714 0.0027401219 -10.241059 0 1462000 -10.241059 -10.241059 0.0015836372 0.0022560202 0.0020357252 0.0004591662 -10.241059 0 1462100 -10.241059 -10.241059 -6.2594927e-05 -4.7771644e-05 -3.9705893e-05 -0.00010030724 -10.241059 0 1462200 -10.241059 -10.241059 -2.5914787e-07 -6.9388814e-07 -3.9881491e-07 3.1525945e-07 -10.241059 0 1462209 -10.241059 -10.241059 -2.9363865e-09 4.1823253e-09 -7.9061496e-09 -5.0853352e-09 -10.241059 0 Loop time of 10.6338 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2406157845 -10.2410586639 -10.2410586639 Force two-norm initial, final = 0.0863736 1.6201e-09 Force max component initial, final = 0.0828583 4.79938e-10 Final line search alpha, max atom move = 0.5 2.39969e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.60 Neigh | 0.029373 | 0.029373 | 0.029373 | 0.0 | 0.28 Comm | 0.059871 | 0.059871 | 0.059871 | 0.0 | 0.56 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 1200.19 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 : 1462209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462209 -10.235835 -10.235835 10.095853 -3.9363716 4.0459549 30.177975 -10.235835 0 1462300 -10.236229 -10.236229 0.24155784 0.016615351 0.016907477 0.69115069 -10.236229 0 1462400 -10.236232 -10.236232 -0.11300286 -0.17135516 -0.19401567 0.02636226 -10.236232 0 1462500 -10.236232 -10.236232 0.068702047 0.10494493 0.092573425 0.008587787 -10.236232 0 1462600 -10.236233 -10.236233 -0.044900452 0.0013521876 -0.13594848 -0.00010506575 -10.236233 0 1462700 -10.236233 -10.236233 -0.025148105 -0.018057664 -0.024516349 -0.032870303 -10.236233 0 1462800 -10.236233 -10.236233 -0.00041044042 0.0023422859 0.0015533448 -0.005126952 -10.236233 0 1462900 -10.236233 -10.236233 -0.0038977166 -0.0058011776 0.00012926502 -0.0060212371 -10.236233 0 1462976 -10.236233 -10.236233 7.5467746e-05 4.1737646e-05 3.7433817e-05 0.00014723177 -10.236233 0 Loop time of 11.568 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2358352075 -10.236232657 -10.236232657 Force two-norm initial, final = 0.0821522 5.59271e-07 Force max component initial, final = 0.0789698 3.85261e-07 Final line search alpha, max atom move = 0.5 1.92631e-07 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 97.69 Neigh | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.19 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 0.56 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.1794 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 1199.84 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 : 1462976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462976 -10.231686 -10.231686 8.881622 -3.475252 3.4183788 26.701739 -10.231686 0 1463000 -10.231966 -10.231966 -3.7490973 -1.3624009 -5.1002914 -4.7845997 -10.231966 0 1463100 -10.231997 -10.231997 0.027446607 0.081270941 0.070463621 -0.069394742 -10.231997 0 1463200 -10.231997 -10.231997 0.09434963 -0.020472013 0.01258131 0.29093959 -10.231997 0 1463300 -10.231997 -10.231997 -0.0144 -0.0074533414 -0.0051109421 -0.030635717 -10.231997 0 1463400 -10.231997 -10.231997 0.0002290513 0.0016123699 0.002816244 -0.00374146 -10.231997 0 1463500 -10.231997 -10.231997 1.7078318e-05 4.8358886e-05 -2.3697851e-05 2.6573918e-05 -10.231997 0 1463600 -10.231997 -10.231997 8.7018955e-06 1.7860145e-05 -1.23262e-06 9.4781618e-06 -10.231997 0 1463700 -10.231997 -10.231997 1.5487659e-09 -1.3499176e-08 2.7268112e-08 -9.1226393e-09 -10.231997 0 1463800 -10.231997 -10.231997 -5.0899287e-10 -1.6999379e-08 1.1861966e-08 3.6104345e-09 -10.231997 0 1463900 -10.231997 -10.231997 -5.7039797e-11 -3.4294386e-11 -1.8731522e-10 5.0490214e-11 -10.231997 0 1463901 -10.231997 -10.231997 6.9345364e-11 9.0213857e-11 2.4765529e-11 9.3056705e-11 -10.231997 0 Loop time of 13.8989 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2316860619 -10.2319971514 -10.2319971514 Force two-norm initial, final = 0.0726317 3.58701e-13 Force max component initial, final = 0.0698989 2.43594e-13 Final line search alpha, max atom move = 1 2.43594e-13 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 97.67 Neigh | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.21 Comm | 0.077779 | 0.077779 | 0.077779 | 0.0 | 0.56 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.01 Other | | 0.2155 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139150 ave 139150 max 139150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139150 Ave neighs/atom = 1199.57 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 : 1463901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463901 -10.228279 -10.228279 7.3275513 -2.9035567 2.7296082 22.156602 -10.228279 0 1464000 -10.228489 -10.228489 -0.35212818 0.039104613 -0.64591596 -0.44957319 -10.228489 0 1464100 -10.228495 -10.228495 0.016644868 -0.0020345048 0.024774828 0.02719428 -10.228495 0 1464200 -10.228495 -10.228495 -0.038048511 -0.048557959 -0.014893938 -0.050693634 -10.228495 0 1464300 -10.228495 -10.228495 0.00015660236 -0.00056806447 0.00029295418 0.00074491735 -10.228495 0 1464400 -10.228495 -10.228495 -0.00014844936 -0.00053472419 -0.00014934781 0.00023872393 -10.228495 0 1464500 -10.228495 -10.228495 -3.9748968e-06 -5.418647e-06 -2.8835887e-06 -3.6224547e-06 -10.228495 0 1464600 -10.228495 -10.228495 -2.0090082e-07 -2.7943848e-07 2.1158014e-07 -5.3484413e-07 -10.228495 0 1464627 -10.228495 -10.228495 2.0668174e-08 7.6134628e-08 7.3565637e-08 -8.7695744e-08 -10.228495 0 Loop time of 10.9225 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2282791932 -10.2284949617 -10.2284949617 Force two-norm initial, final = 0.0602429 4.36534e-10 Force max component initial, final = 0.0580201 2.29639e-10 Final line search alpha, max atom move = 0.5 1.1482e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 97.75 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.13 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 0.56 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1698 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 1199.14 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 : 1464627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464627 -10.225658 -10.225658 5.6614366 -2.23291 2.0561512 17.161069 -10.225658 0 1464700 -10.225786 -10.225786 -0.77352084 -0.16531547 -0.68016039 -1.4750867 -10.225786 0 1464800 -10.225789 -10.225789 -0.042410534 0.049174743 -0.10529496 -0.071111387 -10.225789 0 1464900 -10.225789 -10.225789 0.031712224 0.082752071 -0.060069749 0.07245435 -10.225789 0 1465000 -10.225789 -10.225789 0.00011536524 -0.0018553301 -0.00017748441 0.0023789102 -10.225789 0 1465100 -10.225789 -10.225789 0.00045470885 0.00032864185 0.00052202864 0.00051345607 -10.225789 0 1465200 -10.225789 -10.225789 1.6531766e-05 2.7271756e-05 2.0669757e-05 1.6537838e-06 -10.225789 0 1465300 -10.225789 -10.225789 3.1910978e-07 3.4559985e-06 7.0061115e-07 -3.1992803e-06 -10.225789 0 1465333 -10.225789 -10.225789 1.1111574e-09 -4.8427543e-10 1.1077037e-09 2.7100441e-09 -10.225789 0 Loop time of 10.6367 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2256580485 -10.2257886364 -10.2257886364 Force two-norm initial, final = 0.0466357 9.40417e-10 Force max component initial, final = 0.0449514 1.91975e-10 Final line search alpha, max atom move = 0.5 9.59876e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 97.44 Neigh | 0.044469 | 0.044469 | 0.044469 | 0.0 | 0.42 Comm | 0.060686 | 0.060686 | 0.060686 | 0.0 | 0.57 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1657 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139064 ave 139064 max 139064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139064 Ave neighs/atom = 1198.83 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 : 1465333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465333 -10.223836 -10.223836 3.9011647 -1.5924404 1.3913142 11.90462 -10.223836 0 1465400 -10.223897 -10.223897 -0.20474796 -0.31210194 -0.17041803 -0.13172391 -10.223897 0 1465500 -10.223899 -10.223899 -0.0056028816 -0.11599831 0.037692855 0.06149681 -10.223899 0 1465600 -10.2239 -10.2239 0.0026278996 -0.049258835 -0.044470167 0.1016127 -10.2239 0 1465700 -10.2239 -10.2239 -0.04063811 0.051135003 0.1152192 -0.28826853 -10.2239 0 1465800 -10.2239 -10.2239 -0.012517248 -0.016116646 -0.019468801 -0.0019662974 -10.2239 0 1465900 -10.2239 -10.2239 -0.0010939715 -0.00053249511 -0.00042188953 -0.0023275298 -10.2239 0 1465957 -10.2239 -10.2239 -0.00088941902 -0.00080775859 -0.00086466327 -0.00099583521 -10.2239 0 Loop time of 9.3773 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2238359098 -10.2239002587 -10.2239002587 Force two-norm initial, final = 0.0323637 4.05504e-06 Force max component initial, final = 0.0311897 2.60904e-06 Final line search alpha, max atom move = 1 2.60904e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1592 | 9.1592 | 9.1592 | 0.0 | 97.67 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.20 Comm | 0.052769 | 0.052769 | 0.052769 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.01 Other | | 0.1457 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 1465957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465957 -10.222813 -10.222813 2.1738517 -0.8975713 0.76846812 6.6506584 -10.222813 0 1466000 -10.222833 -10.222833 -0.14993211 0.18172797 -0.55485726 -0.076667043 -10.222833 0 1466100 -10.222834 -10.222834 -0.0060409968 0.0054074246 -0.016226577 -0.0073038383 -10.222834 0 1466200 -10.222834 -10.222834 -7.9852844e-05 -0.0014014449 -0.001214804 0.0023766903 -10.222834 0 1466300 -10.222834 -10.222834 8.6850078e-05 8.2014281e-06 0.00023807469 1.4274112e-05 -10.222834 0 1466342 -10.222834 -10.222834 3.8045064e-05 -6.3072316e-05 0.00010940502 6.7802489e-05 -10.222834 0 Loop time of 5.80951 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2228125949 -10.22283376 -10.22283376 Force two-norm initial, final = 0.0180961 3.80249e-07 Force max component initial, final = 0.0174273 2.86707e-07 Final line search alpha, max atom move = 1 2.86707e-07 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6754 | 5.6754 | 5.6754 | 0.0 | 97.69 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 0.19 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 0.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Other | | 0.09007 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139105 ave 139105 max 139105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139105 Ave neighs/atom = 1199.18 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 : 1466342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466342 -10.222585 -10.222585 0.51656033 -0.19056213 0.18129972 1.5589434 -10.222585 0 1466400 -10.222587 -10.222587 -0.0212853 0.0078682145 0.01898292 -0.090707034 -10.222587 0 1466500 -10.222587 -10.222587 -0.0063747946 -0.0017707238 -0.00043519836 -0.016918462 -10.222587 0 1466600 -10.222587 -10.222587 -0.0013005171 -1.7637609e-05 0.00071757255 -0.0046014862 -10.222587 0 1466700 -10.222587 -10.222587 2.7699263e-06 -3.3948833e-05 3.7968859e-05 4.2897527e-06 -10.222587 0 1466800 -10.222587 -10.222587 9.9751541e-07 9.4190471e-07 -4.8559202e-07 2.5362336e-06 -10.222587 0 1466900 -10.222587 -10.222587 -3.0280114e-07 -3.8654174e-10 1.4950732e-07 -1.0575242e-06 -10.222587 0 1466905 -10.222587 -10.222587 1.5438183e-07 -8.8938094e-08 -3.7340421e-07 9.2548779e-07 -10.222587 0 Loop time of 8.453 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2225852595 -10.2225873005 -10.2225873005 Force two-norm initial, final = 0.00430124 2.62941e-09 Force max component initial, final = 0.0040854 2.42535e-09 Final line search alpha, max atom move = 1 2.42535e-09 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2748 | 8.2748 | 8.2748 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 0.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.01 Other | | 0.1311 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466905 -10.223154 -10.223154 -1.1215747 0.50452695 -0.38853893 -3.4807122 -10.223154 0 1467000 -10.223161 -10.223161 -0.0010691952 0.036866286 0.072932397 -0.11300627 -10.223161 0 1467100 -10.223161 -10.223161 -0.0061687413 0.014531701 -0.069478962 0.036441037 -10.223161 0 1467200 -10.223161 -10.223161 -0.019369531 -0.021771511 -0.014857689 -0.021479393 -10.223161 0 1467296 -10.223161 -10.223161 -0.0021894137 -0.00077799596 -0.0034891478 -0.0023010974 -10.223161 0 Loop time of 5.85945 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2231539634 -10.2231606015 -10.2231606015 Force two-norm initial, final = 0.00949946 1.14842e-05 Force max component initial, final = 0.00912182 9.14352e-06 Final line search alpha, max atom move = 1 9.14352e-06 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7317 | 5.7317 | 5.7317 | 0.0 | 97.82 Neigh | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.07 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 0.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Other | | 0.09095 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139075 ave 139075 max 139075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139075 Ave neighs/atom = 1198.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467296 -10.224521 -10.224521 -2.7118344 1.1490291 -0.94769303 -8.3368392 -10.224521 0 1467300 -10.224538 -10.224538 -5.1303112 -8.2314698 2.8366603 -9.9961241 -10.224538 0 1467400 -10.224554 -10.224554 -0.49206228 -0.47389148 -0.50289278 -0.49940259 -10.224554 0 1467500 -10.224555 -10.224555 -0.035677944 -0.070776545 -0.07465845 0.038401162 -10.224555 0 1467600 -10.224555 -10.224555 0.016299265 -0.0025046096 -0.0025798809 0.053982285 -10.224555 0 1467700 -10.224555 -10.224555 0.0065470391 0.017762595 -0.00058501204 0.0024635344 -10.224555 0 1467800 -10.224555 -10.224555 0.00018061 -3.6513823e-05 0.0005180711 6.0272725e-05 -10.224555 0 1467867 -10.224555 -10.224555 -7.0934741e-05 7.7159916e-05 -9.7216273e-05 -0.00019274786 -10.224555 0 Loop time of 8.58077 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2245208053 -10.224555126 -10.224555126 Force two-norm initial, final = 0.0226747 1.07427e-06 Force max component initial, final = 0.0218471 5.05108e-07 Final line search alpha, max atom move = 1 5.05108e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3871 | 8.3871 | 8.3871 | 0.0 | 97.74 Neigh | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.13 Comm | 0.047551 | 0.047551 | 0.047551 | 0.0 | 0.55 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.01 Other | | 0.1344 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139107 ave 139107 max 139107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139107 Ave neighs/atom = 1199.2 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467867 -10.226688 -10.226688 -4.280295 1.7282602 -1.5219319 -13.047213 -10.226688 0 1467900 -10.226766 -10.226766 -0.015334925 -0.049216276 0.20288964 -0.19967814 -10.226766 0 1468000 -10.226769 -10.226769 -0.23768309 -0.28847516 -0.39780373 -0.026770381 -10.226769 0 1468100 -10.22677 -10.22677 -0.10432245 -0.0082931758 -0.1333339 -0.17134028 -10.22677 0 1468200 -10.226771 -10.226771 -0.1437431 -0.10608537 -0.090173596 -0.23497032 -10.226771 0 1468300 -10.226771 -10.226771 -0.029191517 -0.030760362 -0.083345904 0.026531716 -10.226771 0 1468400 -10.226771 -10.226771 0.0055530539 0.026010693 0.0045504346 -0.013901966 -10.226771 0 1468500 -10.226771 -10.226771 -0.00091971317 -0.0025427148 -0.0063224297 0.0061060049 -10.226771 0 1468600 -10.226771 -10.226771 3.1243378e-05 3.1832441e-05 -0.00034329529 0.00040519298 -10.226771 0 1468700 -10.226771 -10.226771 -0.00067915099 -0.00098828067 -0.00048249371 -0.00056667859 -10.226771 0 1468800 -10.226771 -10.226771 -4.6055203e-06 0.0002050416 -3.5077081e-05 -0.00018378108 -10.226771 0 1468840 -10.226771 -10.226771 4.7482711e-05 4.425562e-05 4.9381768e-05 4.8810744e-05 -10.226771 0 Loop time of 14.6257 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2266875158 -10.226771339 -10.226771339 Force two-norm initial, final = 0.0354562 2.20404e-07 Force max component initial, final = 0.0341869 1.29371e-07 Final line search alpha, max atom move = 1 1.29371e-07 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 97.72 Neigh | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.15 Comm | 0.081607 | 0.081607 | 0.081607 | 0.0 | 0.56 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.2285 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139193 ave 139193 max 139193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139193 Ave neighs/atom = 1199.94 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 : 1468840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468840 -10.229648 -10.229648 -5.7364026 2.2876147 -2.0854987 -17.411324 -10.229648 0 1468900 -10.229785 -10.229785 -0.02674507 0.40778503 0.65417674 -1.142197 -10.229785 0 1469000 -10.2298 -10.2298 -0.12295245 -0.052138387 -0.086235397 -0.23048358 -10.2298 0 1469100 -10.2298 -10.2298 -0.0081848561 0.023393613 0.010687384 -0.058635566 -10.2298 0 1469200 -10.2298 -10.2298 6.7865484e-05 6.2902008e-05 8.415801e-05 5.6536433e-05 -10.2298 0 1469300 -10.2298 -10.2298 -0.00024094883 -7.2269777e-05 -0.00063281787 -1.7758849e-05 -10.2298 0 1469400 -10.2298 -10.2298 -4.7498168e-06 -9.9299957e-06 -3.9610737e-06 -3.5838117e-07 -10.2298 0 1469468 -10.2298 -10.2298 -5.414778e-07 -9.8182745e-08 -3.5033311e-06 1.9770804e-06 -10.2298 0 Loop time of 9.42325 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2296477332 -10.2297997425 -10.2297997425 Force two-norm initial, final = 0.0473248 1.16171e-08 Force max component initial, final = 0.0456135 9.17585e-09 Final line search alpha, max atom move = 1 9.17585e-09 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2 | 9.2 | 9.2 | 0.0 | 97.63 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.24 Comm | 0.053344 | 0.053344 | 0.053344 | 0.0 | 0.57 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01 Other | | 0.1469 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 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 : 1469468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469468 -10.233372 -10.233372 -7.085216 2.7578427 -2.619196 -21.394295 -10.233372 0 1469500 -10.233588 -10.233588 -1.6034945 -1.8281777 -1.3280226 -1.6542832 -10.233588 0 1469600 -10.233605 -10.233605 -0.057134163 -0.052686583 0.24424743 -0.36296334 -10.233605 0 1469700 -10.233606 -10.233606 0.028359054 0.076685078 -0.023780252 0.032172337 -10.233606 0 1469800 -10.233606 -10.233606 -0.0066228158 -0.046176236 -0.0038790941 0.030186883 -10.233606 0 1469900 -10.233606 -10.233606 0.011267398 0.013875388 0.016316255 0.0036105517 -10.233606 0 1470000 -10.233606 -10.233606 0.00094795714 0.0080528786 0.0051330302 -0.010342037 -10.233606 0 1470100 -10.233606 -10.233606 -0.0093938991 -0.0060902372 -0.0042424 -0.01784906 -10.233606 0 1470200 -10.233606 -10.233606 -9.1912136e-05 0.00058693084 -0.00082111515 -4.1552105e-05 -10.233606 0 1470300 -10.233606 -10.233606 9.841349e-05 -0.00011356029 0.000311896 9.6904758e-05 -10.233606 0 1470400 -10.233606 -10.233606 0.00016975846 0.00023881961 9.6944579e-05 0.0001735112 -10.233606 0 1470500 -10.233606 -10.233606 2.7500554e-05 5.8208036e-05 4.9751633e-05 -2.5458006e-05 -10.233606 0 1470600 -10.233606 -10.233606 -3.1377792e-06 2.1564956e-07 3.0428646e-06 -1.2671852e-05 -10.233606 0 1470700 -10.233606 -10.233606 1.0704918e-06 1.8051368e-06 -6.6797471e-07 2.0743134e-06 -10.233606 0 1470750 -10.233606 -10.233606 -6.5620301e-08 -9.3579398e-08 -1.459285e-07 4.2646992e-08 -10.233606 0 Loop time of 19.3131 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.233372332 -10.2336058013 -10.2336058013 Force two-norm initial, final = 0.0581463 4.91149e-10 Force max component initial, final = 0.056034 3.821e-10 Final line search alpha, max atom move = 1 3.821e-10 Iterations, force evaluations = 1282 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 97.70 Neigh | 0.034169 | 0.034169 | 0.034169 | 0.0 | 0.18 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.56 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.3007 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139283 ave 139283 max 139283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139283 Ave neighs/atom = 1200.72 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 : 1470750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470750 -10.237784 -10.237784 -8.2152035 3.145237 -3.1252639 -24.665584 -10.237784 0 1470800 -10.23809 -10.23809 1.1479017 1.1499506 1.0523883 1.2413661 -10.23809 0 1470900 -10.238098 -10.238098 -0.019071128 -0.48824308 0.052109314 0.37892039 -10.238098 0 1471000 -10.238099 -10.238099 0.18518924 0.25369485 0.29121931 0.010653558 -10.238099 0 1471100 -10.2381 -10.2381 -0.12398461 -0.10482492 -0.26180133 -0.0053275651 -10.2381 0 1471200 -10.238101 -10.238101 0.0015111371 -0.00034696969 -0.0012247307 0.0061051116 -10.238101 0 1471300 -10.238101 -10.238101 -2.9337518e-05 4.9864194e-05 5.7964087e-05 -0.00019584083 -10.238101 0 1471400 -10.238101 -10.238101 6.6037474e-06 -8.49107e-06 -1.5818942e-05 4.4121255e-05 -10.238101 0 1471456 -10.238101 -10.238101 -1.1865133e-09 1.2361109e-08 -1.2622578e-08 -3.2980705e-09 -10.238101 0 Loop time of 10.6839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2377838918 -10.2381005022 -10.2381005022 Force two-norm initial, final = 0.0670596 1.02415e-09 Force max component initial, final = 0.0645822 1.95762e-10 Final line search alpha, max atom move = 0.5 9.78809e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.408 | 10.408 | 10.408 | 0.0 | 97.42 Neigh | 0.048275 | 0.048275 | 0.048275 | 0.0 | 0.45 Comm | 0.061594 | 0.061594 | 0.061594 | 0.0 | 0.58 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139312 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 1200.97 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 : 1471456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471456 -10.242713 -10.242713 -8.9592006 3.4804323 -3.5654046 -26.792629 -10.242713 0 1471500 -10.243073 -10.243073 -0.013044975 -0.035849219 -0.39643483 0.39314912 -10.243073 0 1471600 -10.243094 -10.243094 -0.068023846 -0.041535136 -0.15571585 -0.0068205527 -10.243094 0 1471700 -10.243094 -10.243094 -0.034013866 -0.042758919 -0.023578262 -0.035704416 -10.243094 0 1471800 -10.243094 -10.243094 0.0083180046 0.029490612 -0.031179322 0.026642724 -10.243094 0 1471900 -10.243094 -10.243094 0.0077367847 0.0033793264 0.042072651 -0.022241624 -10.243094 0 1472000 -10.243094 -10.243094 -0.00023472486 -0.00030601644 -0.00022870709 -0.00016945103 -10.243094 0 1472100 -10.243094 -10.243094 5.5046346e-06 4.267799e-06 6.3008214e-06 5.9452835e-06 -10.243094 0 1472200 -10.243094 -10.243094 1.2270482e-07 1.6573791e-07 1.9331284e-07 9.0637024e-09 -10.243094 0 1472300 -10.243094 -10.243094 -1.5428988e-07 3.0301384e-07 1.5456201e-07 -9.2044549e-07 -10.243094 0 1472400 -10.243094 -10.243094 1.2659546e-09 1.9537655e-09 3.3718359e-09 -1.5277377e-09 -10.243094 0 1472500 -10.243094 -10.243094 3.0060251e-10 3.7453736e-10 7.4672947e-10 -2.1945928e-10 -10.243094 0 1472502 -10.243094 -10.243094 5.7707217e-11 1.12958e-11 -8.5436198e-11 2.4726205e-10 -10.243094 0 Loop time of 15.7822 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2427129416 -10.2430941497 -10.2430941497 Force two-norm initial, final = 0.0729224 1.00031e-12 Force max component initial, final = 0.070127 6.47214e-13 Final line search alpha, max atom move = 1 6.47214e-13 Iterations, force evaluations = 1046 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 97.51 Neigh | 0.056635 | 0.056635 | 0.056635 | 0.0 | 0.36 Comm | 0.089907 | 0.089907 | 0.089907 | 0.0 | 0.57 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.2444 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139362 ave 139362 max 139362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139362 Ave neighs/atom = 1201.4 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 : 1472502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472502 -10.247837 -10.247837 -9.1126899 3.6500372 -3.9268417 -27.061265 -10.247837 0 1472600 -10.248224 -10.248224 0.24936007 0.68714104 0.15246725 -0.091528079 -10.248224 0 1472700 -10.248231 -10.248231 0.051237827 0.60509289 -0.094142641 -0.35723677 -10.248231 0 1472800 -10.248233 -10.248233 -0.012444006 -0.1042677 -0.011291962 0.078227643 -10.248233 0 1472900 -10.248233 -10.248233 0.25812847 0.23826764 0.23900579 0.29711198 -10.248233 0 1473000 -10.248233 -10.248233 -0.012880078 -0.021753799 -0.018765289 0.0018788554 -10.248233 0 1473100 -10.248233 -10.248233 -0.0050343531 -0.020950023 -0.019399295 0.025246258 -10.248233 0 1473200 -10.248234 -10.248234 -0.0035427396 -0.0056415073 -0.0068574162 0.0018707047 -10.248234 0 1473300 -10.248234 -10.248234 -1.7162426e-05 -0.0002039703 -0.00014690814 0.00029939117 -10.248234 0 1473400 -10.248234 -10.248234 0.00018623588 0.00018968017 0.00021311675 0.00015591074 -10.248234 0 1473500 -10.248234 -10.248234 -6.2276996e-06 1.4145023e-06 -3.3183167e-06 -1.6779284e-05 -10.248234 0 1473559 -10.248234 -10.248234 -1.249149e-08 -2.4553309e-08 6.2136288e-09 -1.913479e-08 -10.248234 0 Loop time of 15.9493 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2478370841 -10.2482335065 -10.2482335065 Force two-norm initial, final = 0.0738217 3.32043e-09 Force max component initial, final = 0.0708036 8.00193e-10 Final line search alpha, max atom move = 0.5 4.00097e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 97.59 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 0.28 Comm | 0.089805 | 0.089805 | 0.089805 | 0.0 | 0.56 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.248 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139180 ave 139180 max 139180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139180 Ave neighs/atom = 1199.83 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 : 1473559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473559 -10.252607 -10.252607 -8.3114432 3.6869803 -4.0205598 -24.60075 -10.252607 0 1473600 -10.252919 -10.252919 -0.053986554 0.38881004 -0.21533066 -0.33543904 -10.252919 0 1473700 -10.252937 -10.252937 -0.030705121 -0.018339355 -0.043187926 -0.030588081 -10.252937 0 1473800 -10.252937 -10.252937 -0.065506842 -0.11491138 0.03408056 -0.1156897 -10.252937 0 1473900 -10.252937 -10.252937 -0.0010041672 -0.0026463639 -0.00038013303 1.3995305e-05 -10.252937 0 1474000 -10.252937 -10.252937 -0.00058730603 -0.001241293 -0.001004587 0.00048396195 -10.252937 0 1474100 -10.252937 -10.252937 0.00023712844 0.00022113073 0.00013992845 0.00035032612 -10.252937 0 1474200 -10.252937 -10.252937 -3.8988394e-07 1.1668482e-06 2.9661643e-06 -5.3026644e-06 -10.252937 0 1474265 -10.252937 -10.252937 -1.0796612e-08 -3.3147853e-08 5.6958372e-09 -4.9378215e-09 -10.252937 0 Loop time of 10.6265 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2526065327 -10.2529374796 -10.2529374796 Force two-norm initial, final = 0.0674201 3.56036e-09 Force max component initial, final = 0.064342 7.33404e-10 Final line search alpha, max atom move = 0.5 3.66702e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 97.60 Neigh | 0.029547 | 0.029547 | 0.029547 | 0.0 | 0.28 Comm | 0.05999 | 0.05999 | 0.05999 | 0.0 | 0.56 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139262 ave 139262 max 139262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139262 Ave neighs/atom = 1200.53 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 : 1474265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474265 -10.256214 -10.256214 -6.1537038 3.4965902 -3.7522758 -18.205426 -10.256214 0 1474300 -10.25639 -10.25639 0.079904176 0.13211017 0.13616181 -0.028559459 -10.25639 0 1474400 -10.256398 -10.256398 -0.012917465 0.015969539 -0.10118371 0.046461777 -10.256398 0 1474500 -10.256398 -10.256398 0.0058578448 0.022134566 -0.014349892 0.009788861 -10.256398 0 1474600 -10.256398 -10.256398 0.0067905927 -0.0524764 0.049797584 0.023050594 -10.256398 0 1474700 -10.256398 -10.256398 4.2687739e-05 0.00029553575 -0.00022634506 5.8872528e-05 -10.256398 0 1474768 -10.256398 -10.256398 -6.1643805e-08 1.4779038e-07 -1.2870924e-07 -2.0401256e-07 -10.256398 0 Loop time of 7.5947 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2562142403 -10.2563983136 -10.2563983136 Force two-norm initial, final = 0.0505984 5.60299e-09 Force max component initial, final = 0.0475998 1.97933e-09 Final line search alpha, max atom move = 0.5 9.89664e-10 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.411 | 7.411 | 7.411 | 0.0 | 97.58 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.30 Comm | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Other | | 0.1174 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139363 ave 139363 max 139363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139363 Ave neighs/atom = 1201.41 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 : 1474768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474768 -10.257731 -10.257731 -2.4661632 3.0575431 -2.9849767 -7.4710562 -10.257731 0 1474800 -10.257765 -10.257765 -0.072849334 -0.035225766 0.011973692 -0.19529593 -10.257765 0 1474900 -10.257767 -10.257767 -0.091944729 -0.15881438 -0.1086529 -0.0083669059 -10.257767 0 1475000 -10.257767 -10.257767 -0.080194642 -0.15076375 0.061105065 -0.15092524 -10.257767 0 1475100 -10.257768 -10.257768 -0.040554065 -0.025971763 -0.13555037 0.039859935 -10.257768 0 1475200 -10.257768 -10.257768 0.0052648291 0.11010136 -0.03191922 -0.062387652 -10.257768 0 1475300 -10.257768 -10.257768 0.013944676 0.020616086 -0.00085557436 0.022073518 -10.257768 0 1475400 -10.257768 -10.257768 -0.0038407943 -0.0021829268 -0.0074491661 -0.0018902901 -10.257768 0 1475500 -10.257768 -10.257768 7.4331095e-05 -7.918652e-05 0.00016325724 0.00013892256 -10.257768 0 1475600 -10.257768 -10.257768 3.9298268e-06 -2.389325e-05 1.7643096e-05 1.8039634e-05 -10.257768 0 1475610 -10.257768 -10.257768 1.9261858e-07 4.608435e-07 6.8798367e-07 -5.7097142e-07 -10.257768 0 Loop time of 12.6886 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2577305539 -10.2577679487 -10.2577679487 Force two-norm initial, final = 0.0230158 5.80267e-09 Force max component initial, final = 0.0195293 1.79836e-09 Final line search alpha, max atom move = 1 1.79836e-09 Iterations, force evaluations = 842 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 97.73 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 0.15 Comm | 0.070428 | 0.070428 | 0.070428 | 0.0 | 0.56 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.1973 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139432 ave 139432 max 139432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139432 Ave neighs/atom = 1202 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 : 1475610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475610 -10.256509 -10.256509 2.4079302 2.3050715 -1.7767378 6.6954568 -10.256509 0 1475700 -10.25654 -10.25654 -0.03015381 -0.43879049 0.23731441 0.11101465 -10.25654 0 1475800 -10.25654 -10.25654 0.049992637 0.021663156 0.030750046 0.097564708 -10.25654 0 1475900 -10.25654 -10.25654 -0.019420954 0.0071257967 -0.021303034 -0.044085625 -10.25654 0 1476000 -10.25654 -10.25654 0.0022367834 0.0059816174 0.00072053073 8.2018731e-06 -10.25654 0 1476100 -10.25654 -10.25654 0.0079531142 -0.0010500906 0.0093517036 0.01555773 -10.25654 0 1476200 -10.25654 -10.25654 0.00084365597 0.0013478383 0.0018567084 -0.00067357887 -10.25654 0 1476300 -10.25654 -10.25654 0.00016118611 -3.3582334e-05 0.0010926245 -0.00057548387 -10.25654 0 1476400 -10.25654 -10.25654 0.00013070874 0.00011043678 0.00022404931 5.764014e-05 -10.25654 0 1476500 -10.25654 -10.25654 8.9490175e-07 -2.7400016e-07 9.7931471e-07 1.9793907e-06 -10.25654 0 1476600 -10.25654 -10.25654 -1.5245901e-09 -2.8429478e-09 -1.9397866e-09 2.0896412e-10 -10.25654 0 1476700 -10.25654 -10.25654 3.6912532e-09 5.4006574e-09 1.9912067e-09 3.6818956e-09 -10.25654 0 1476727 -10.25654 -10.25654 -1.9539365e-09 -8.1446345e-10 -2.3626772e-09 -2.6846689e-09 -10.25654 0 Loop time of 16.7964 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2565090936 -10.2565403737 -10.2565403737 Force two-norm initial, final = 0.0196441 9.61966e-12 Force max component initial, final = 0.0175003 7.01694e-12 Final line search alpha, max atom move = 1 7.01694e-12 Iterations, force evaluations = 1117 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.43 | 16.43 | 16.43 | 0.0 | 97.82 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 0.07 Comm | 0.092738 | 0.092738 | 0.092738 | 0.0 | 0.55 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2606 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139340 ave 139340 max 139340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139340 Ave neighs/atom = 1201.21 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476727 -10.252651 -10.252651 7.3431261 1.2705952 -0.40382623 21.162609 -10.252651 0 1476800 -10.252868 -10.252868 0.41013728 0.30581239 1.585772 -0.66117254 -10.252868 0 1476900 -10.25287 -10.25287 0.0022709482 -0.0018938118 -0.08745219 0.096158847 -10.25287 0 1477000 -10.25287 -10.25287 -0.028449731 0.010561228 -0.024926878 -0.070983544 -10.25287 0 1477100 -10.25287 -10.25287 -0.0032030823 0.0063949949 0.0037066549 -0.019710897 -10.25287 0 1477200 -10.25287 -10.25287 -0.011892848 -0.0078191095 -0.0096605882 -0.018198847 -10.25287 0 1477300 -10.25287 -10.25287 1.3781435e-05 -0.00027096855 -0.00028514945 0.00059746231 -10.25287 0 1477400 -10.25287 -10.25287 5.3898452e-05 4.0929255e-05 2.8978121e-05 9.178798e-05 -10.25287 0 1477443 -10.25287 -10.25287 2.9440628e-07 2.6191691e-06 -1.4956084e-06 -2.4034182e-07 -10.25287 0 Loop time of 10.7663 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2526512298 -10.2528701915 -10.2528701915 Force two-norm initial, final = 0.056846 4.29478e-08 Force max component initial, final = 0.0553184 8.19971e-09 Final line search alpha, max atom move = 0.5 4.09985e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.64 Neigh | 0.025987 | 0.025987 | 0.025987 | 0.0 | 0.24 Comm | 0.060229 | 0.060229 | 0.060229 | 0.0 | 0.56 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Other | | 0.1673 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139290 ave 139290 max 139290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139290 Ave neighs/atom = 1200.78 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 : 1477443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477443 -10.246999 -10.246999 11.09289 0.044369358 0.7671127 32.467189 -10.246999 0 1477500 -10.247467 -10.247467 0.20043884 0.35004734 0.069717611 0.18155158 -10.247467 0 1477600 -10.247478 -10.247478 0.024485744 -0.17908567 0.10328035 0.14926255 -10.247478 0 1477700 -10.247478 -10.247478 -0.04044763 -0.11092362 0.041143337 -0.051562603 -10.247478 0 1477800 -10.247478 -10.247478 0.00097239261 -0.007803789 0.0089556731 0.0017652938 -10.247478 0 1477900 -10.247478 -10.247478 0.00041593165 0.00076717325 0.00078212756 -0.00030150587 -10.247478 0 1478000 -10.247478 -10.247478 5.1636491e-06 -8.2994108e-06 -9.0792506e-06 3.2869609e-05 -10.247478 0 1478100 -10.247478 -10.247478 -7.7679627e-08 -7.7139039e-08 -7.7121765e-08 -7.8778076e-08 -10.247478 0 1478200 -10.247478 -10.247478 -1.9546553e-10 -6.6878601e-10 -2.6308031e-10 3.4546971e-10 -10.247478 0 1478225 -10.247478 -10.247478 -2.6546769e-10 -4.525801e-10 3.6665336e-11 -3.8048831e-10 -10.247478 0 Loop time of 11.784 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2469988316 -10.2474782128 -10.2474782128 Force two-norm initial, final = 0.0870092 2.0977e-12 Force max component initial, final = 0.0848893 1.18391e-12 Final line search alpha, max atom move = 0.5 5.91953e-13 Iterations, force evaluations = 782 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 97.57 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.32 Comm | 0.066304 | 0.066304 | 0.066304 | 0.0 | 0.56 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.01 Other | | 0.1822 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139214 ave 139214 max 139214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139214 Ave neighs/atom = 1200.12 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 : 1478225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478225 -10.240595 -10.240595 13.111128 -1.0830979 1.5259277 38.890553 -10.240595 0 1478300 -10.241244 -10.241244 -0.65542744 -0.7785821 -0.48186129 -0.70583894 -10.241244 0 1478400 -10.241252 -10.241252 0.050015683 0.19942076 0.1792348 -0.2286085 -10.241252 0 1478500 -10.241252 -10.241252 0.013057514 -0.099900053 0.12665236 0.012420235 -10.241252 0 1478600 -10.241252 -10.241252 -0.062972279 -0.064995716 0.060458881 -0.18438 -10.241252 0 1478700 -10.241252 -10.241252 -0.0031453132 0.01288179 -0.0040100528 -0.018307677 -10.241252 0 1478800 -10.241252 -10.241252 0.017230075 0.014276429 0.012034501 0.025379294 -10.241252 0 1478900 -10.241252 -10.241252 -0.003376919 -0.0036301683 -0.0075153092 0.0010147203 -10.241252 0 1479000 -10.241252 -10.241252 -0.0027429094 -0.003999668 -0.00030708094 -0.0039219792 -10.241252 0 1479100 -10.241252 -10.241252 -0.00099389043 -0.001323599 -0.001008165 -0.00064990732 -10.241252 0 1479200 -10.241252 -10.241252 -0.00044215432 -0.00034613929 -0.00057958159 -0.00040074207 -10.241252 0 1479300 -10.241252 -10.241252 0.00026005692 0.00029199391 0.00011435919 0.00037381766 -10.241252 0 1479400 -10.241252 -10.241252 -4.5142331e-05 5.2267934e-05 -9.9471831e-05 -8.8223095e-05 -10.241252 0 1479491 -10.241252 -10.241252 -5.8229811e-07 -9.5539521e-07 5.0656956e-07 -1.2980687e-06 -10.241252 0 Loop time of 19.0308 on 1 procs for 1266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2405945626 -10.2412522981 -10.2412522981 Force two-norm initial, final = 0.104278 5.33131e-09 Force max component initial, final = 0.101722 3.39499e-09 Final line search alpha, max atom move = 0.5 1.69749e-09 Iterations, force evaluations = 1266 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.595 | 18.595 | 18.595 | 0.0 | 97.71 Neigh | 0.033388 | 0.033388 | 0.033388 | 0.0 | 0.18 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 0.56 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.01 Other | | 0.2947 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139086 ave 139086 max 139086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139086 Ave neighs/atom = 1199.02 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 : 1479491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479491 -10.234224 -10.234224 13.501973 -1.9807794 1.8734175 40.61328 -10.234224 0 1479500 -10.23471 -10.23471 13.019176 20.499289 14.88226 3.6759795 -10.23471 0 1479600 -10.234921 -10.234921 0.025322566 0.38286242 -0.3802795 0.073384781 -10.234921 0 1479700 -10.234923 -10.234923 0.12916534 0.19709504 0.25441601 -0.064015044 -10.234923 0 1479800 -10.234923 -10.234923 -0.00013529626 0.0032870783 -0.0020911753 -0.0016017917 -10.234923 0 1479900 -10.234923 -10.234923 0.0014134069 -0.0036762609 -0.00013943071 0.0080559125 -10.234923 0 1480000 -10.234923 -10.234923 3.048369e-06 -9.0613721e-06 1.8538498e-06 1.6352629e-05 -10.234923 0 1480100 -10.234923 -10.234923 -5.1492579e-08 -1.0571074e-07 -9.8257532e-08 4.9490531e-08 -10.234923 0 1480200 -10.234923 -10.234923 1.0957447e-09 3.6323996e-09 -1.8621731e-10 -1.5894801e-10 -10.234923 0 1480285 -10.234923 -10.234923 7.3757835e-11 -1.3853638e-10 1.6410108e-10 1.957088e-10 -10.234923 0 Loop time of 11.9874 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2342237442 -10.2349233841 -10.2349233841 Force two-norm initial, final = 0.108997 1.01573e-12 Force max component initial, final = 0.106277 5.12099e-13 Final line search alpha, max atom move = 1 5.12099e-13 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 97.47 Neigh | 0.048141 | 0.048141 | 0.048141 | 0.0 | 0.40 Comm | 0.068537 | 0.068537 | 0.068537 | 0.0 | 0.57 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Other | | 0.186 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 1198.05 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 : 1480285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480285 -10.228333 -10.228333 12.816259 -2.4597753 1.9188842 38.989669 -10.228333 0 1480300 -10.228873 -10.228873 0.59827615 -6.2974057 7.9713174 0.12091682 -10.228873 0 1480400 -10.22897 -10.22897 0.071220381 0.042270796 0.059089827 0.11230052 -10.22897 0 1480500 -10.22897 -10.22897 0.011909674 0.010852737 0.00032253851 0.024553748 -10.22897 0 1480600 -10.22897 -10.22897 0.002805277 0.0078666159 -0.0011317402 0.0016809554 -10.22897 0 1480700 -10.22897 -10.22897 0.00025918591 0.0004209845 0.00056726363 -0.00021069039 -10.22897 0 1480800 -10.22897 -10.22897 7.325594e-05 3.2927268e-06 -5.5937126e-05 0.00027241222 -10.22897 0 1480900 -10.22897 -10.22897 -1.5887692e-05 -1.695344e-05 -1.8087645e-05 -1.2621992e-05 -10.22897 0 1480992 -10.22897 -10.22897 -3.2047592e-07 -3.2641487e-07 -3.1723873e-07 -3.1777416e-07 -10.22897 0 Loop time of 10.6145 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.228333316 -10.2289701659 -10.2289701659 Force two-norm initial, final = 0.104724 1.46992e-09 Force max component initial, final = 0.102077 8.55059e-10 Final line search alpha, max atom move = 1 8.55059e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.367 | 10.367 | 10.367 | 0.0 | 97.67 Neigh | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.21 Comm | 0.059433 | 0.059433 | 0.059433 | 0.0 | 0.56 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139133 ave 139133 max 139133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139133 Ave neighs/atom = 1199.42 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 : 1480992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480992 -10.223135 -10.223135 11.486856 -2.6711773 1.777161 35.354584 -10.223135 0 1481000 -10.223487 -10.223487 -1.2534664 2.0413289 -0.75973285 -5.0419954 -10.223487 0 1481100 -10.223655 -10.223655 0.15643942 -0.27319363 0.43612167 0.30639021 -10.223655 0 1481200 -10.223656 -10.223656 0.11830343 0.22670921 0.10182518 0.026375903 -10.223656 0 1481300 -10.223656 -10.223656 -0.016335762 -0.00030845915 0.015289353 -0.063988181 -10.223656 0 1481400 -10.223656 -10.223656 -0.024525902 -0.0028894952 -0.028607777 -0.042080435 -10.223656 0 1481500 -10.223657 -10.223657 -0.0088330158 0.0033202997 -0.011901695 -0.017917653 -10.223657 0 1481600 -10.223657 -10.223657 -0.013644792 -0.018435216 -0.027060459 0.0045612974 -10.223657 0 1481700 -10.223657 -10.223657 -0.00027983261 0.00040268523 0.0017004326 -0.0029426157 -10.223657 0 1481800 -10.223657 -10.223657 -0.032796816 -0.042526354 -0.039482626 -0.016381468 -10.223657 0 1481900 -10.223657 -10.223657 -0.0031643244 -0.0065935053 -0.0024289044 -0.00047056359 -10.223657 0 1482000 -10.223657 -10.223657 -0.00041436078 -0.00041069062 -0.00053690791 -0.00029548382 -10.223657 0 1482052 -10.223657 -10.223657 3.1402022e-07 9.4290299e-06 9.9543327e-06 -1.8441302e-05 -10.223657 0 Loop time of 15.9191 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2231353266 -10.2236565359 -10.2236565359 Force two-norm initial, final = 0.0950334 1.52618e-07 Force max component initial, final = 0.0926038 4.83019e-08 Final line search alpha, max atom move = 0.5 2.41509e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 97.68 Neigh | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.19 Comm | 0.089035 | 0.089035 | 0.089035 | 0.0 | 0.56 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.2484 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139145 ave 139145 max 139145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139145 Ave neighs/atom = 1199.53 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 : 1482052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482052 -10.218715 -10.218715 9.8462984 -2.582541 1.5553708 30.566066 -10.218715 0 1482100 -10.219083 -10.219083 0.26373855 0.22897403 0.21546452 0.34677711 -10.219083 0 1482200 -10.219106 -10.219106 0.21735106 0.37669547 0.29402875 -0.018671043 -10.219106 0 1482300 -10.219106 -10.219106 0.10932475 0.15468727 0.16344984 0.0098371433 -10.219106 0 1482400 -10.219106 -10.219106 0.046982905 0.0034567632 0.021022943 0.11646901 -10.219106 0 1482500 -10.219107 -10.219107 0.007136507 0.024213768 0.021346599 -0.024150846 -10.219107 0 1482600 -10.219107 -10.219107 0.010532457 0.020577993 0.005009417 0.0060099618 -10.219107 0 1482700 -10.219107 -10.219107 0.00019616721 0.00017759491 0.00026563261 0.0001452741 -10.219107 0 1482800 -10.219107 -10.219107 6.9922072e-05 0.00022396785 3.1001838e-05 -4.5203476e-05 -10.219107 0 1482900 -10.219107 -10.219107 -1.2236938e-05 -1.9257166e-05 -5.5380713e-06 -1.1915576e-05 -10.219107 0 1483000 -10.219107 -10.219107 5.6315626e-07 1.6502414e-07 9.0074469e-07 6.2369995e-07 -10.219107 0 1483100 -10.219107 -10.219107 -1.0164361e-07 -1.338257e-07 1.3666844e-07 -3.0777356e-07 -10.219107 0 1483109 -10.219107 -10.219107 5.9777868e-11 6.4124236e-10 -1.7726019e-09 1.3106932e-09 -10.219107 0 Loop time of 15.9032 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2187152455 -10.2191066432 -10.2191066432 Force two-norm initial, final = 0.0822201 5.04624e-11 Force max component initial, final = 0.0800965 1.08385e-11 Final line search alpha, max atom move = 0.5 5.41926e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.524 | 15.524 | 15.524 | 0.0 | 97.62 Neigh | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.26 Comm | 0.089588 | 0.089588 | 0.089588 | 0.0 | 0.56 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.01 Other | | 0.2471 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139090 ave 139090 max 139090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139090 Ave neighs/atom = 1199.05 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483109 -10.215093 -10.215093 8.0901007 -2.3359855 1.2822463 25.324041 -10.215093 0 1483200 -10.215357 -10.215357 0.31387222 -0.34237348 0.84566923 0.43832091 -10.215357 0 1483300 -10.215361 -10.215361 -0.25430446 -0.40374744 -0.37070323 0.011537299 -10.215361 0 1483400 -10.215362 -10.215362 -0.10054238 -0.13335138 0.20375493 -0.37203071 -10.215362 0 1483500 -10.215363 -10.215363 0.0068870067 0.046242289 0.0011689525 -0.026750221 -10.215363 0 1483600 -10.215363 -10.215363 0.0068871226 0.018976185 0.017523206 -0.015838024 -10.215363 0 1483700 -10.215363 -10.215363 0.0010955964 0.0014611233 0.0024449742 -0.00061930823 -10.215363 0 1483800 -10.215363 -10.215363 1.3224572e-06 -2.6368691e-06 9.7375399e-06 -3.1332994e-06 -10.215363 0 1483813 -10.215363 -10.215363 1.0500988e-06 5.0829716e-07 1.7372091e-06 9.047901e-07 -10.215363 0 Loop time of 10.5891 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2150927261 -10.2153633779 -10.2153633779 Force two-norm initial, final = 0.0681608 1.41812e-08 Force max component initial, final = 0.0663859 4.55537e-09 Final line search alpha, max atom move = 0.5 2.27769e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.63 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 0.24 Comm | 0.059834 | 0.059834 | 0.059834 | 0.0 | 0.57 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139102 ave 139102 max 139102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139102 Ave neighs/atom = 1199.16 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 : 1483813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483813 -10.21226 -10.21226 6.3224801 -1.9294658 1.0132045 19.883702 -10.21226 0 1483900 -10.212428 -10.212428 -0.39772626 -0.1403889 -0.039665025 -1.0131249 -10.212428 0 1484000 -10.212429 -10.212429 -0.020235124 0.022229942 0.019873177 -0.10280849 -10.212429 0 1484100 -10.212429 -10.212429 0.0019403668 -2.766409e-05 0.0071371875 -0.001288423 -10.212429 0 1484200 -10.212429 -10.212429 3.8400569e-05 -0.00024321033 -0.0014161596 0.0017745717 -10.212429 0 1484300 -10.212429 -10.212429 0.00014951959 8.7093388e-05 0.00014396446 0.00021750093 -10.212429 0 1484400 -10.212429 -10.212429 1.261404e-06 1.9263379e-06 9.6148073e-06 -7.7569332e-06 -10.212429 0 1484500 -10.212429 -10.212429 -9.1993922e-06 -9.0440985e-07 -9.405615e-06 -1.7288152e-05 -10.212429 0 1484519 -10.212429 -10.212429 -6.7979554e-10 1.5419356e-08 -1.7090116e-08 -3.6862645e-10 -10.212429 0 Loop time of 10.6286 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2122598568 -10.2124290726 -10.2124290726 Force two-norm initial, final = 0.0535451 2.14371e-09 Force max component initial, final = 0.0521415 5.60344e-10 Final line search alpha, max atom move = 0.5 2.80172e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 97.73 Neigh | 0.014692 | 0.014692 | 0.014692 | 0.0 | 0.14 Comm | 0.059229 | 0.059229 | 0.059229 | 0.0 | 0.56 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1659 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139059 ave 139059 max 139059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139059 Ave neighs/atom = 1198.78 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484519 -10.210198 -10.210198 4.5796558 -1.481892 0.73532025 14.485539 -10.210198 0 1484600 -10.210287 -10.210287 -0.012246277 -0.76709849 2.443296 -1.7129364 -10.210287 0 1484700 -10.210289 -10.210289 -0.2712476 -0.15178344 -0.46569691 -0.19626244 -10.210289 0 1484800 -10.210289 -10.210289 -0.08275165 0.018348399 -0.11271201 -0.15389134 -10.210289 0 1484900 -10.210289 -10.210289 0.0010432593 0.0015895538 0.0010604301 0.00047979382 -10.210289 0 1485000 -10.210289 -10.210289 -0.00014293926 -0.00013423003 -0.0002150866 -7.9501136e-05 -10.210289 0 1485046 -10.210289 -10.210289 -0.00016727929 -0.00011471269 7.6045223e-05 -0.00046317039 -10.210289 0 Loop time of 7.92665 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2101978703 -10.2102892464 -10.2102892464 Force two-norm initial, final = 0.0390307 1.45326e-06 Force max component initial, final = 0.0379959 1.21491e-06 Final line search alpha, max atom move = 1 1.21491e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7435 | 7.7435 | 7.7435 | 0.0 | 97.69 Neigh | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.19 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 0.56 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.01 Other | | 0.1234 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139011 ave 139011 max 139011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139011 Ave neighs/atom = 1198.37 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485046 -10.208888 -10.208888 2.9139232 -0.94592528 0.49246872 9.1952263 -10.208888 0 1485100 -10.208923 -10.208923 -0.41637443 -1.0118529 -0.0063788085 -0.23089154 -10.208923 0 1485200 -10.208925 -10.208925 -0.13518278 -0.0075450451 0.02767928 -0.42568256 -10.208925 0 1485300 -10.208926 -10.208926 -0.097809513 -0.1066686 -0.040425836 -0.1463341 -10.208926 0 1485400 -10.208926 -10.208926 -0.010519929 -0.0028052416 -0.014901472 -0.013853073 -10.208926 0 1485500 -10.208926 -10.208926 -0.013720021 -0.023894584 -0.015977886 -0.0012875925 -10.208926 0 1485600 -10.208926 -10.208926 -0.002991169 0.0046437232 -0.011523685 -0.0020935448 -10.208926 0 1485700 -10.208926 -10.208926 0.0023899863 0.0012203964 0.0037183462 0.0022312162 -10.208926 0 1485800 -10.208926 -10.208926 0.0019595554 0.0024255849 0.0004156822 0.003037399 -10.208926 0 1485855 -10.208926 -10.208926 5.4821388e-05 -5.879846e-05 0.00010035286 0.00012290976 -10.208926 0 Loop time of 12.1624 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 = -10.2088878483 -10.20892573 -10.20892573 Force two-norm initial, final = 0.0247876 5.36956e-07 Force max component initial, final = 0.024124 3.22459e-07 Final line search alpha, max atom move = 1 3.22459e-07 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 97.75 Neigh | 0.014695 | 0.014695 | 0.014695 | 0.0 | 0.12 Comm | 0.067821 | 0.067821 | 0.067821 | 0.0 | 0.56 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.1899 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139037 ave 139037 max 139037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139037 Ave neighs/atom = 1198.59 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485855 -10.208316 -10.208316 1.270597 -0.41377699 0.21113115 4.014437 -10.208316 0 1485900 -10.208323 -10.208323 0.053359426 -0.070850285 -0.16517054 0.39609911 -10.208323 0 1486000 -10.208324 -10.208324 0.0023014357 0.00044387595 -0.0034925964 0.0099530275 -10.208324 0 1486100 -10.208324 -10.208324 0.0071316519 0.0065854112 0.0058292093 0.0089803351 -10.208324 0 1486200 -10.208324 -10.208324 -0.00014956858 0.00034813765 0.0012772968 -0.0020741402 -10.208324 0 1486235 -10.208324 -10.208324 -1.026701e-06 -1.0347945e-05 8.6507584e-05 -7.9239742e-05 -10.208324 0 Loop time of 5.67747 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2083156154 -10.2083237095 -10.2083237095 Force two-norm initial, final = 0.0108444 4.2931e-07 Force max component initial, final = 0.0105334 2.26997e-07 Final line search alpha, max atom move = 0.5 1.13498e-07 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5499 | 5.5499 | 5.5499 | 0.0 | 97.75 Neigh | 0.0074799 | 0.0074799 | 0.0074799 | 0.0 | 0.13 Comm | 0.031759 | 0.031759 | 0.031759 | 0.0 | 0.56 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.00 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Other | | 0.08788 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138976 ave 138976 max 138976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138976 Ave neighs/atom = 1198.07 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486235 -10.208475 -10.208475 -0.30244518 0.14496197 -0.052238541 -1.000059 -10.208475 0 1486300 -10.208476 -10.208476 0.020009199 0.019795123 0.018848154 0.021384319 -10.208476 0 1486400 -10.208476 -10.208476 0.0047186026 0.056024222 -0.028548484 -0.01331993 -10.208476 0 1486500 -10.208476 -10.208476 0.00057578219 0.0024120237 -0.0016212412 0.00093656409 -10.208476 0 1486600 -10.208476 -10.208476 0.0022265319 -0.0011631578 0.0032569177 0.0045858358 -10.208476 0 1486700 -10.208476 -10.208476 9.9721487e-05 -3.5340449e-05 0.00015394218 0.00018056273 -10.208476 0 1486800 -10.208476 -10.208476 1.6586778e-05 -1.5829465e-05 3.4011402e-05 3.1578397e-05 -10.208476 0 1486900 -10.208476 -10.208476 5.5724797e-08 -2.7749849e-06 1.2192665e-06 1.7228928e-06 -10.208476 0 1487000 -10.208476 -10.208476 3.6626224e-07 8.614735e-07 3.6198886e-07 -1.2467563e-07 -10.208476 0 1487018 -10.208476 -10.208476 1.381345e-07 1.8155577e-07 2.0745591e-08 2.1210215e-07 -10.208476 0 Loop time of 11.7372 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2084749367 -10.2084762818 -10.2084762818 Force two-norm initial, final = 0.00280739 7.61399e-10 Force max component initial, final = 0.00262418 5.56561e-10 Final line search alpha, max atom move = 1 5.56561e-10 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064186 | 0.064186 | 0.064186 | 0.0 | 0.55 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.1838 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138963 ave 138963 max 138963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138963 Ave neighs/atom = 1197.96 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487018 -10.209369 -10.209369 -1.872904 0.62149099 -0.31546696 -5.9247359 -10.209369 0 1487100 -10.209385 -10.209385 -0.096573292 -0.10456774 -0.014482129 -0.17067001 -10.209385 0 1487200 -10.209386 -10.209386 -0.03793121 -0.034048874 -0.050165012 -0.029579745 -10.209386 0 1487300 -10.209386 -10.209386 -0.025579972 -0.00066443336 -0.030139492 -0.045935991 -10.209386 0 1487400 -10.209386 -10.209386 -0.019658926 -0.030744452 0.01147881 -0.039711135 -10.209386 0 1487500 -10.209386 -10.209386 0.00026272655 0.0023797204 6.0404703e-05 -0.0016519454 -10.209386 0 1487600 -10.209386 -10.209386 0.00037636744 0.00037347915 0.00027947569 0.00047614748 -10.209386 0 1487700 -10.209386 -10.209386 1.3082331e-05 -7.6940606e-05 6.4721192e-05 5.1466407e-05 -10.209386 0 1487732 -10.209386 -10.209386 2.1997754e-07 8.117299e-07 -2.2650649e-06 2.1132677e-06 -10.209386 0 Loop time of 10.6994 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2093688984 -10.209385842 -10.209385842 Force two-norm initial, final = 0.0159794 1.03033e-07 Force max component initial, final = 0.0155464 2.71645e-08 Final line search alpha, max atom move = 0.5 1.35822e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 97.84 Neigh | 0.0038621 | 0.0038621 | 0.0038621 | 0.0 | 0.04 Comm | 0.059051 | 0.059051 | 0.059051 | 0.0 | 0.55 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.01 Other | | 0.167 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138981 ave 138981 max 138981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138981 Ave neighs/atom = 1198.11 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487732 -10.211008 -10.211008 -3.360207 1.109899 -0.54712647 -10.643393 -10.211008 0 1487800 -10.21106 -10.21106 -0.05830817 0.77875973 -0.65580279 -0.29788145 -10.21106 0 1487900 -10.211062 -10.211062 0.019019699 0.041273976 0.026059504 -0.010274384 -10.211062 0 1488000 -10.211062 -10.211062 0.00051465985 0.012400601 0.0050625441 -0.015919166 -10.211062 0 1488100 -10.211062 -10.211062 -0.0026771197 -0.0092059973 -0.005133297 0.0063079353 -10.211062 0 1488200 -10.211062 -10.211062 -0.0014855624 -0.0026336884 -0.0027090438 0.00088604485 -10.211062 0 1488300 -10.211062 -10.211062 -0.00057827985 -0.0016006448 -0.0015218938 0.0013876991 -10.211062 0 1488320 -10.211062 -10.211062 -0.00032012078 0.00057866484 0.00061332909 -0.0021523563 -10.211062 0 Loop time of 8.82475 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2110077868 -10.2110620353 -10.2110620353 Force two-norm initial, final = 0.0286883 6.61626e-06 Force max component initial, final = 0.0279257 5.64726e-06 Final line search alpha, max atom move = 1 5.64726e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.63 | 8.63 | 8.63 | 0.0 | 97.79 Neigh | 0.0073121 | 0.0073121 | 0.0073121 | 0.0 | 0.08 Comm | 0.048631 | 0.048631 | 0.048631 | 0.0 | 0.55 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.01 Other | | 0.138 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139046 ave 139046 max 139046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139046 Ave neighs/atom = 1198.67 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488320 -10.213408 -10.213408 -4.8418068 1.5418988 -0.78358983 -15.283729 -10.213408 0 1488400 -10.21352 -10.21352 0.20680676 0.1628834 0.1602453 0.29729159 -10.21352 0 1488500 -10.213521 -10.213521 0.120649 0.27696615 0.13537171 -0.050390864 -10.213521 0 1488600 -10.213521 -10.213521 0.022623651 0.066756621 0.052359392 -0.05124506 -10.213521 0 1488700 -10.213521 -10.213521 0.005627306 0.0033954148 0.0068187237 0.0066677793 -10.213521 0 1488800 -10.213521 -10.213521 0.014016136 -0.0020460686 0.012503542 0.031590936 -10.213521 0 1488900 -10.213521 -10.213521 0.0085829134 0.0016442504 0.015532572 0.0085719179 -10.213521 0 1489000 -10.213521 -10.213521 0.00095476512 0.0070539168 0.001175579 -0.0053652004 -10.213521 0 1489100 -10.213521 -10.213521 -0.00056870605 -0.00079504419 -0.00037720372 -0.00053387023 -10.213521 0 1489200 -10.213521 -10.213521 0.00022552082 0.00025650848 0.00028769584 0.00013235812 -10.213521 0 1489300 -10.213521 -10.213521 -5.4446081e-05 -4.0655759e-05 -4.7294671e-05 -7.5387812e-05 -10.213521 0 1489377 -10.213521 -10.213521 -5.6495253e-09 -5.2848317e-08 1.2365106e-07 -8.7751315e-08 -10.213521 0 Loop time of 15.8593 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2134084228 -10.2135214345 -10.2135214345 Force two-norm initial, final = 0.0411739 1.84892e-08 Force max component initial, final = 0.0400946 4.05916e-09 Final line search alpha, max atom move = 0.5 2.02958e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 97.76 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.12 Comm | 0.088601 | 0.088601 | 0.088601 | 0.0 | 0.56 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.2471 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139088 ave 139088 max 139088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139088 Ave neighs/atom = 1199.03 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 : 1489377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489377 -10.21659 -10.21659 -6.2879068 1.8741664 -1.007947 -19.72994 -10.21659 0 1489400 -10.21676 -10.21676 1.6076952 -2.3643082 2.9125457 4.2748482 -10.21676 0 1489500 -10.216782 -10.216782 -0.048327775 0.089153098 -0.10686937 -0.12726705 -10.216782 0 1489600 -10.216782 -10.216782 -0.075518426 -0.0090417972 -0.12545431 -0.092059167 -10.216782 0 1489700 -10.216782 -10.216782 0.0036737542 0.016702007 -0.0031563527 -0.0025243914 -10.216782 0 1489800 -10.216782 -10.216782 0.0042202529 -0.0021541331 0.0088232737 0.0059916181 -10.216782 0 1489900 -10.216782 -10.216782 5.779634e-06 3.1816849e-05 -9.894156e-07 -1.3488532e-05 -10.216782 0 1489984 -10.216782 -10.216782 1.6522742e-10 -2.0871361e-09 4.124914e-09 -1.5420957e-09 -10.216782 0 Loop time of 9.10618 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2165901452 -10.2167822312 -10.2167822312 Force two-norm initial, final = 0.0531213 8.49014e-10 Force max component initial, final = 0.0517469 1.97065e-10 Final line search alpha, max atom move = 0.5 9.85327e-11 Iterations, force evaluations = 607 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8796 | 8.8796 | 8.8796 | 0.0 | 97.51 Neigh | 0.03193 | 0.03193 | 0.03193 | 0.0 | 0.35 Comm | 0.052285 | 0.052285 | 0.052285 | 0.0 | 0.57 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Other | | 0.1415 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139119 ave 139119 max 139119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139119 Ave neighs/atom = 1199.3 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 : 1489984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489984 -10.220564 -10.220564 -7.7081711 2.0754125 -1.2193905 -23.980535 -10.220564 0 1490000 -10.220811 -10.220811 0.9766435 2.1235834 -0.42279121 1.2291383 -10.220811 0 1490100 -10.220849 -10.220849 0.52089337 0.32965084 0.52281867 0.7102106 -10.220849 0 1490200 -10.220851 -10.220851 -0.12908828 -0.11781354 -0.0076684209 -0.26178289 -10.220851 0 1490300 -10.220852 -10.220852 -0.23056568 0.034295398 -0.1881183 -0.53787415 -10.220852 0 1490400 -10.220854 -10.220854 0.038429636 0.027063628 0.058910418 0.029314862 -10.220854 0 1490500 -10.220854 -10.220854 -0.00066524163 -0.0023130041 0.0016878665 -0.0013705873 -10.220854 0 1490600 -10.220854 -10.220854 -0.00027033617 0.0012068399 -0.0018422131 -0.0001756353 -10.220854 0 1490700 -10.220854 -10.220854 2.5936521e-05 8.3390248e-05 1.3346859e-05 -1.8927544e-05 -10.220854 0 1490800 -10.220854 -10.220854 9.9697166e-07 4.4302176e-06 -2.6422612e-06 1.2029586e-06 -10.220854 0 1490805 -10.220854 -10.220854 -4.075122e-06 -4.5451076e-06 -7.7263829e-07 -6.90762e-06 -10.220854 0 Loop time of 12.3663 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 = -10.2205643257 -10.2208535194 -10.2208535194 Force two-norm initial, final = 0.064514 2.94343e-08 Force max component initial, final = 0.0628769 1.81119e-08 Final line search alpha, max atom move = 1 1.81119e-08 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 97.54 Neigh | 0.040182 | 0.040182 | 0.040182 | 0.0 | 0.32 Comm | 0.07016 | 0.07016 | 0.07016 | 0.0 | 0.57 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.01 Other | | 0.1922 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139121 ave 139121 max 139121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139121 Ave neighs/atom = 1199.32 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 : 1490805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490805 -10.225323 -10.225323 -9.021051 2.1674058 -1.3989078 -27.831651 -10.225323 0 1490900 -10.225719 -10.225719 0.16439452 0.1049545 0.063170392 0.32505867 -10.225719 0 1491000 -10.225721 -10.225721 0.029136643 0.093997761 -0.049681561 0.043093728 -10.225721 0 1491100 -10.225721 -10.225721 0.014870643 0.031345411 -0.0074912664 0.020757784 -10.225721 0 1491200 -10.225721 -10.225721 -0.0099759776 -0.0063988037 -0.01524746 -0.0082816692 -10.225721 0 1491300 -10.225721 -10.225721 0.00011569395 -0.00030653672 0.00055249078 0.00010112779 -10.225721 0 1491400 -10.225721 -10.225721 -8.0972921e-08 3.2678645e-06 -4.3909727e-06 8.8018947e-07 -10.225721 0 1491438 -10.225721 -10.225721 3.6674395e-06 3.425269e-06 3.0654569e-06 4.5115927e-06 -10.225721 0 Loop time of 9.55467 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2253227267 -10.2257207599 -10.2257207599 Force two-norm initial, final = 0.0748213 1.99246e-08 Force max component initial, final = 0.0729486 1.18254e-08 Final line search alpha, max atom move = 1 1.18254e-08 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2985 | 9.2985 | 9.2985 | 0.0 | 97.32 Neigh | 0.051497 | 0.051497 | 0.051497 | 0.0 | 0.54 Comm | 0.055297 | 0.055297 | 0.055297 | 0.0 | 0.58 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.01 Other | | 0.1485 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139145 ave 139145 max 139145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139145 Ave neighs/atom = 1199.53 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 : 1491438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491438 -10.230808 -10.230808 -10.163024 2.0957073 -1.5448095 -31.03997 -10.230808 0 1491500 -10.231285 -10.231285 0.17921988 -0.43807342 -0.0074491133 0.98318218 -10.231285 0 1491600 -10.231313 -10.231313 0.18544956 0.60092833 -0.34319454 0.29861489 -10.231313 0 1491700 -10.231314 -10.231314 0.00059246485 -0.0011334352 -0.0044834895 0.0073943193 -10.231314 0 1491800 -10.231314 -10.231314 -0.0014889194 -0.0025932125 -0.00043736355 -0.0014361822 -10.231314 0 1491900 -10.231314 -10.231314 -0.0013799953 -0.00096541412 -0.0018476777 -0.0013268941 -10.231314 0 1492000 -10.231314 -10.231314 0.00084208843 0.0023535881 -0.00050214571 0.00067482286 -10.231314 0 1492002 -10.231314 -10.231314 -0.00066555031 -0.0018134629 0.00041248199 -0.00059567005 -10.231314 0 Loop time of 8.50397 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2308075803 -10.2313136774 -10.2313136774 Force two-norm initial, final = 0.0833861 5.12807e-06 Force max component initial, final = 0.0813244 4.74869e-06 Final line search alpha, max atom move = 1 4.74869e-06 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.282 | 8.282 | 8.282 | 0.0 | 97.39 Neigh | 0.040674 | 0.040674 | 0.040674 | 0.0 | 0.48 Comm | 0.048818 | 0.048818 | 0.048818 | 0.0 | 0.57 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.01 Other | | 0.1317 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138982 ave 138982 max 138982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138982 Ave neighs/atom = 1198.12 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 : 1492002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492002 -10.236871 -10.236871 -10.942113 1.8629745 -1.5605691 -33.128746 -10.236871 0 1492100 -10.237457 -10.237457 -0.14474675 0.029059904 -0.18473181 -0.27856836 -10.237457 0 1492200 -10.23746 -10.23746 -0.039516554 0.020454261 -0.13979601 0.00079208705 -10.23746 0 1492300 -10.23746 -10.23746 0.0081175773 0.032809972 -0.0022344361 -0.0062228043 -10.23746 0 1492400 -10.23746 -10.23746 0.0011695466 -0.0087045521 0.014618669 -0.0024054772 -10.23746 0 1492500 -10.23746 -10.23746 -0.003450155 -0.0026672878 -0.0043347471 -0.0033484299 -10.23746 0 1492600 -10.23746 -10.23746 7.7623298e-05 0.0003489059 -0.00025740128 0.00014136527 -10.23746 0 1492700 -10.23746 -10.23746 0.00019391445 0.00029983512 0.00014278118 0.00013912703 -10.23746 0 1492724 -10.23746 -10.23746 1.217022e-06 -5.8736205e-06 9.3171919e-06 2.0749449e-07 -10.23746 0 Loop time of 10.8946 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.236870775 -10.2374600963 -10.2374600963 Force two-norm initial, final = 0.0889345 4.8808e-08 Force max component initial, final = 0.0867574 2.43896e-08 Final line search alpha, max atom move = 0.5 1.21948e-08 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 97.22 Neigh | 0.069725 | 0.069725 | 0.069725 | 0.0 | 0.64 Comm | 0.063521 | 0.063521 | 0.063521 | 0.0 | 0.58 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.01 Other | | 0.1683 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139039 ave 139039 max 139039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139039 Ave neighs/atom = 1198.61 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 : 1492724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492724 -10.243206 -10.243206 -11.176647 1.3380167 -1.4125663 -33.45539 -10.243206 0 1492800 -10.243799 -10.243799 -0.90022169 -1.5609481 -0.066069434 -1.0736475 -10.243799 0 1492900 -10.243809 -10.243809 -0.34947421 -0.088411858 -0.30142036 -0.65859042 -10.243809 0 1493000 -10.243814 -10.243814 -0.20626899 -0.13506691 -0.17515931 -0.30858074 -10.243814 0 1493100 -10.243816 -10.243816 0.016274444 -0.48851112 0.18161841 0.35571603 -10.243816 0 1493200 -10.243817 -10.243817 0.006019598 -0.027981625 -0.042163135 0.088203554 -10.243817 0 1493300 -10.243817 -10.243817 -9.6107416e-05 0.0023575874 -0.0013367309 -0.0013091787 -10.243817 0 1493400 -10.243817 -10.243817 -0.00061833452 -0.0017253203 -0.0004317317 0.00030204838 -10.243817 0 1493500 -10.243817 -10.243817 -0.00028041075 -0.00024267968 -0.00084455275 0.00024600017 -10.243817 0 1493600 -10.243817 -10.243817 -0.00038797998 -0.00056496125 -0.00021061067 -0.00038836802 -10.243817 0 1493700 -10.243817 -10.243817 -4.0226639e-05 -5.610188e-05 -3.1168942e-05 -3.3409096e-05 -10.243817 0 1493800 -10.243817 -10.243817 3.3837749e-06 4.4183318e-06 -4.2084479e-06 9.9414407e-06 -10.243817 0 1493900 -10.243817 -10.243817 8.4676683e-07 2.7572764e-07 2.2551178e-06 9.4550708e-09 -10.243817 0 1494000 -10.243817 -10.243817 1.1040241e-06 2.813463e-06 -9.292534e-07 1.4278627e-06 -10.243817 0 1494100 -10.243817 -10.243817 1.1596458e-06 -2.2692323e-08 3.3020077e-06 1.9962204e-07 -10.243817 0 1494132 -10.243817 -10.243817 -1.6442607e-09 -2.778488e-09 -1.4566475e-09 -6.9764668e-10 -10.243817 0 Loop time of 21.1218 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2432056157 -10.2438172156 -10.2438172156 Force two-norm initial, final = 0.0897336 6.63444e-10 Force max component initial, final = 0.0875708 1.62341e-10 Final line search alpha, max atom move = 0.5 8.11704e-11 Iterations, force evaluations = 1408 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.632 | 20.632 | 20.632 | 0.0 | 97.68 Neigh | 0.040311 | 0.040311 | 0.040311 | 0.0 | 0.19 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.56 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.3289 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 1494132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494132 -10.249273 -10.249273 -10.528349 0.52882979 -1.0322543 -31.081624 -10.249273 0 1494200 -10.24979 -10.24979 0.99683008 1.9074982 -0.24423427 1.3272263 -10.24979 0 1494300 -10.249802 -10.249802 0.062163484 0.1261499 0.034338792 0.026001756 -10.249802 0 1494400 -10.249804 -10.249804 0.030740214 -0.017249104 -0.15338523 0.26285498 -10.249804 0 1494500 -10.249805 -10.249805 0.21245899 0.19365186 -0.14268948 0.58641459 -10.249805 0 1494600 -10.249805 -10.249805 0.011369809 0.005990887 0.013905384 0.014213157 -10.249805 0 1494700 -10.249805 -10.249805 1.0226159e-07 7.9898955e-05 -5.2967227e-05 -2.6624944e-05 -10.249805 0 1494800 -10.249805 -10.249805 -3.3438062e-05 -0.00026194428 0.00024489057 -8.326047e-05 -10.249805 0 1494838 -10.249805 -10.249805 9.6060963e-08 4.7724728e-07 -1.5303163e-06 1.3412519e-06 -10.249805 0 Loop time of 10.6757 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2492727135 -10.2498050231 -10.2498050231 Force two-norm initial, final = 0.0832938 7.65642e-08 Force max component initial, final = 0.0813188 1.24445e-08 Final line search alpha, max atom move = 0.5 6.22225e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 97.38 Neigh | 0.051577 | 0.051577 | 0.051577 | 0.0 | 0.48 Comm | 0.061113 | 0.061113 | 0.061113 | 0.0 | 0.57 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.1663 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139314 ave 139314 max 139314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139314 Ave neighs/atom = 1200.98 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 : 1494838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494838 -10.254263 -10.254263 -8.4977251 -0.46275576 -0.24708834 -24.783331 -10.254263 0 1494900 -10.254598 -10.254598 0.07908025 0.079170963 0.29288316 -0.13481337 -10.254598 0 1495000 -10.254604 -10.254604 0.099948247 -0.031889416 -0.071366011 0.40310017 -10.254604 0 1495100 -10.254604 -10.254604 0.047883779 -0.029225413 0.023338055 0.14953869 -10.254604 0 1495200 -10.254604 -10.254604 -0.011600365 -0.015978343 -0.00014954876 -0.018673203 -10.254604 0 1495300 -10.254604 -10.254604 -0.0001268268 -8.2917709e-05 0.00030442534 -0.00060198804 -10.254604 0 1495400 -10.254604 -10.254604 -3.3760223e-05 1.8827344e-05 -4.2584602e-05 -7.752341e-05 -10.254604 0 1495500 -10.254604 -10.254604 -0.00010928534 -0.00014829548 -0.00021490789 3.5347345e-05 -10.254604 0 1495549 -10.254604 -10.254604 3.0156897e-08 -8.0386578e-06 1.8361945e-05 -1.0232816e-05 -10.254604 0 Loop time of 10.6988 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2542630363 -10.2546041734 -10.2546041734 Force two-norm initial, final = 0.0664136 7.18847e-08 Force max component initial, final = 0.0648127 4.8005e-08 Final line search alpha, max atom move = 0.5 2.40025e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.426 | 10.426 | 10.426 | 0.0 | 97.45 Neigh | 0.044496 | 0.044496 | 0.044496 | 0.0 | 0.42 Comm | 0.061281 | 0.061281 | 0.061281 | 0.0 | 0.57 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.166 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139364 ave 139364 max 139364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139364 Ave neighs/atom = 1201.41 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 : 1495549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495549 -10.257228 -10.257228 -5.0250256 -1.6389934 0.89441752 -14.330501 -10.257228 0 1495600 -10.25734 -10.25734 0.50689474 0.14733426 -0.33410134 1.7074513 -10.25734 0 1495700 -10.257344 -10.257344 0.10088663 0.24325605 -0.040997614 0.10040145 -10.257344 0 1495800 -10.257345 -10.257345 0.026335135 -0.034502751 0.050983693 0.062524462 -10.257345 0 1495900 -10.257345 -10.257345 0.0035699034 0.0026625587 0.0054210798 0.0026260717 -10.257345 0 1496000 -10.257345 -10.257345 0.0007534216 0.0018694733 -0.0013573676 0.0017481592 -10.257345 0 1496026 -10.257345 -10.257345 -0.00043875303 -0.00053915801 -0.0002455133 -0.00053158777 -10.257345 0 Loop time of 7.16299 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2572275738 -10.2573445586 -10.2573445586 Force two-norm initial, final = 0.0387498 2.38091e-06 Force max component initial, final = 0.0374644 1.40923e-06 Final line search alpha, max atom move = 1 1.40923e-06 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9863 | 6.9863 | 6.9863 | 0.0 | 97.53 Neigh | 0.023858 | 0.023858 | 0.023858 | 0.0 | 0.33 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.57 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.01 Other | | 0.1116 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 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 : 1496026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496026 -10.257487 -10.257487 -0.33211085 -2.6928055 2.3202955 -0.62382248 -10.257487 0 1496100 -10.257496 -10.257496 -0.0099905261 -0.060041339 -0.010491229 0.04056099 -10.257496 0 1496200 -10.257496 -10.257496 0.025069851 -0.048793993 0.085555204 0.038448341 -10.257496 0 1496300 -10.257496 -10.257496 0.0088234703 -0.006581802 0.019158163 0.01389405 -10.257496 0 1496400 -10.257496 -10.257496 0.0041285213 0.0014899348 0.0068795032 0.0040161258 -10.257496 0 1496500 -10.257496 -10.257496 -0.00022850406 0.00035627182 -0.00010042265 -0.00094136134 -10.257496 0 1496600 -10.257496 -10.257496 1.2664888e-05 2.4590505e-05 7.6526755e-05 -6.3122597e-05 -10.257496 0 1496700 -10.257496 -10.257496 5.631333e-06 2.5438577e-06 5.7523253e-06 8.597816e-06 -10.257496 0 1496800 -10.257496 -10.257496 4.1139039e-06 6.7085783e-06 9.9562224e-08 5.5335712e-06 -10.257496 0 1496900 -10.257496 -10.257496 1.2004116e-08 1.0395517e-07 -8.0608211e-08 1.2665389e-08 -10.257496 0 1497000 -10.257496 -10.257496 9.0302109e-10 3.6329569e-09 -3.5529534e-09 2.6290598e-09 -10.257496 0 1497094 -10.257496 -10.257496 4.7600329e-10 3.357085e-10 5.9988013e-10 4.9242125e-10 -10.257496 0 Loop time of 16.0211 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574870002 -10.25749621 -10.25749621 Force two-norm initial, final = 0.00974143 2.98797e-12 Force max component initial, final = 0.00703852 1.56787e-12 Final line search alpha, max atom move = 0.5 7.83936e-13 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 97.86 Neigh | 0.003571 | 0.003571 | 0.003571 | 0.0 | 0.02 Comm | 0.088478 | 0.088478 | 0.088478 | 0.0 | 0.55 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Other | | 0.2494 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139396 ave 139396 max 139396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139396 Ave neighs/atom = 1201.69 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 : 1497094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497094 -10.255096 -10.255096 4.3961431 -3.5851381 3.6103842 13.163183 -10.255096 0 1497100 -10.255158 -10.255158 -0.65233746 -3.703033 4.0511241 -2.3051035 -10.255158 0 1497200 -10.255188 -10.255188 0.0036745263 -0.25480477 0.29536432 -0.029535963 -10.255188 0 1497300 -10.255189 -10.255189 0.059103666 -0.03899533 0.14108092 0.075225405 -10.255189 0 1497400 -10.255189 -10.255189 0.0056282446 -0.0045391655 0.02463859 -0.0032146902 -10.255189 0 1497500 -10.255189 -10.255189 -0.0016341137 0.0020524976 -0.00399766 -0.0029571786 -10.255189 0 1497600 -10.255189 -10.255189 2.5798764e-05 -3.3291807e-06 2.3641742e-05 5.7083732e-05 -10.255189 0 1497700 -10.255189 -10.255189 -4.9632864e-08 4.6566887e-05 -1.9755169e-06 -4.4740268e-05 -10.255189 0 1497800 -10.255189 -10.255189 -7.875169e-09 -4.328147e-08 -3.5709e-08 5.5364963e-08 -10.255189 0 1497900 -10.255189 -10.255189 -4.5224784e-06 -7.6160955e-07 4.6542974e-07 -1.3271255e-05 -10.255189 0 1498000 -10.255189 -10.255189 -2.2624765e-07 -9.5178169e-07 -1.4310426e-06 1.7040814e-06 -10.255189 0 1498012 -10.255189 -10.255189 4.7184979e-07 3.2120107e-07 3.2337575e-07 7.7097254e-07 -10.255189 0 Loop time of 13.8058 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2550960149 -10.2551886124 -10.2551886124 Force two-norm initial, final = 0.0377577 2.47971e-09 Force max component initial, final = 0.0344059 2.01507e-09 Final line search alpha, max atom move = 1 2.01507e-09 Iterations, force evaluations = 918 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 97.77 Neigh | 0.016324 | 0.016324 | 0.016324 | 0.0 | 0.12 Comm | 0.076283 | 0.076283 | 0.076283 | 0.0 | 0.55 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.01 Other | | 0.2146 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140752 ave 140752 max 140752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140752 Ave neighs/atom = 1213.38 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498012 -10.250845 -10.250845 8.1054303 -4.1029213 4.4656012 23.953611 -10.250845 0 1498100 -10.251116 -10.251116 0.037398711 0.076647544 0.18036403 -0.14481545 -10.251116 0 1498200 -10.251118 -10.251118 -0.047539541 -0.1191509 0.077193645 -0.10066137 -10.251118 0 1498300 -10.251118 -10.251118 0.018697822 0.011030044 0.04587417 -0.00081074806 -10.251118 0 1498400 -10.251118 -10.251118 -0.0052998813 -0.0048037958 -0.0044732718 -0.0066225763 -10.251118 0 1498500 -10.251118 -10.251118 0.00096262143 0.0024391126 0.0024751937 -0.002026442 -10.251118 0 1498600 -10.251118 -10.251118 0.0015581697 0.000544779 0.0038161348 0.00031359519 -10.251118 0 1498700 -10.251118 -10.251118 0.00024106495 -5.8343804e-05 0.00042324148 0.00035829717 -10.251118 0 1498800 -10.251118 -10.251118 0.0010315665 0.00053817218 0.0019513679 0.00060515928 -10.251118 0 1498900 -10.251118 -10.251118 -0.00013301072 -0.00013792285 -0.00011313012 -0.00014797918 -10.251118 0 1499000 -10.251118 -10.251118 1.2384141e-06 2.8294466e-06 -1.8749102e-06 2.7607059e-06 -10.251118 0 1499077 -10.251118 -10.251118 8.8138153e-08 7.0955247e-08 5.8151015e-08 1.353082e-07 -10.251118 0 Loop time of 16.0199 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2508454617 -10.2511177953 -10.2511177953 Force two-norm initial, final = 0.0661171 5.65235e-10 Force max component initial, final = 0.0626193 3.53697e-10 Final line search alpha, max atom move = 0.5 1.76848e-10 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.651 | 15.651 | 15.651 | 0.0 | 97.70 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 0.18 Comm | 0.089272 | 0.089272 | 0.089272 | 0.0 | 0.56 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.2486 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139182 ave 139182 max 139182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139182 Ave neighs/atom = 1199.84 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 : 1499077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499077 -10.245744 -10.245744 10.139869 -4.321069 4.7324779 30.008199 -10.245744 0 1499100 -10.246116 -10.246116 0.29169766 -0.83352102 1.1957905 0.51282353 -10.246116 0 1499200 -10.246152 -10.246152 -0.16900416 -0.12549488 -0.31172208 -0.069795521 -10.246152 0 1499300 -10.246152 -10.246152 0.047498309 0.081358408 0.057636918 0.0034996006 -10.246152 0 1499400 -10.246152 -10.246152 -0.013630839 0.0031030664 0.0034763496 -0.047471933 -10.246152 0 1499500 -10.246152 -10.246152 -0.015677255 0.016940344 0.057024068 -0.12099618 -10.246152 0 1499600 -10.246152 -10.246152 0.011329148 -0.013738884 -0.012125966 0.059852296 -10.246152 0 1499700 -10.246152 -10.246152 -0.00936971 0.0057436194 -0.00046378375 -0.033388966 -10.246152 0 1499800 -10.246152 -10.246152 6.4470716e-08 3.2662429e-06 -5.345311e-06 2.2724802e-06 -10.246152 0 1499806 -10.246152 -10.246152 4.6202381e-07 5.4636312e-05 1.4233079e-05 -6.7483319e-05 -10.246152 0 Loop time of 10.9586 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.245744404 -10.2461522312 -10.2461522312 Force two-norm initial, final = 0.0821106 3.09986e-07 Force max component initial, final = 0.0784687 1.76451e-07 Final line search alpha, max atom move = 0.5 8.82254e-08 Iterations, force evaluations = 729 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 97.53 Neigh | 0.036944 | 0.036944 | 0.036944 | 0.0 | 0.34 Comm | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.57 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.01 Other | | 0.1707 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139038 ave 139038 max 139038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139038 Ave neighs/atom = 1198.6 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 : 1499806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499806 -10.249646 -10.249646 -6.8032311 -1.3820297 0.58974558 -19.617409 -10.249646 0 1499900 -10.249848 -10.249848 -0.05428974 -0.080354867 -0.15007065 0.067556301 -10.249848 0 1500000 -10.249848 -10.249848 -0.020523439 -0.029249842 -0.046043996 0.013723521 -10.249848 0 1500100 -10.249848 -10.249848 -0.026388084 -0.0033928841 -0.012805131 -0.062966238 -10.249848 0 1500200 -10.249848 -10.249848 3.7155832e-05 0.00065993851 0.0056717001 -0.0062201711 -10.249848 0 1500300 -10.249848 -10.249848 -0.0017482659 -0.0031320692 -0.0043247578 0.0022120294 -10.249848 0 1500400 -10.249848 -10.249848 1.6346447e-05 2.4930685e-05 2.1462325e-05 2.6463321e-06 -10.249848 0 1500500 -10.249848 -10.249848 -8.182814e-07 -1.1341151e-06 -1.25393e-06 -6.6799033e-08 -10.249848 0 1500512 -10.249848 -10.249848 -9.0832266e-10 2.8794643e-08 1.161488e-08 -4.3134491e-08 -10.249848 0 Loop time of 10.6506 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2496459366 -10.2498483402 -10.2498483402 Force two-norm initial, final = 0.0526842 5.56264e-10 Force max component initial, final = 0.0513157 1.34597e-10 Final line search alpha, max atom move = 0.5 6.72984e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 97.61 Neigh | 0.029346 | 0.029346 | 0.029346 | 0.0 | 0.28 Comm | 0.059645 | 0.059645 | 0.059645 | 0.0 | 0.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139158 ave 139158 max 139158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139158 Ave neighs/atom = 1199.64 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 : 1500512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500512 -10.244551 -10.244551 10.055446 -4.7954191 5.3076232 29.654135 -10.244551 0 1500600 -10.244945 -10.244945 -0.14879127 -0.13787228 -0.015862669 -0.29263886 -10.244945 0 1500700 -10.244947 -10.244947 -0.031526326 -0.039942803 -0.026480538 -0.028155638 -10.244947 0 1500800 -10.244947 -10.244947 0.028241496 0.024967656 0.051482896 0.0082739353 -10.244947 0 1500900 -10.244947 -10.244947 -0.0057646076 -0.0054450546 -0.0060972653 -0.0057515031 -10.244947 0 1500962 -10.244947 -10.244947 0.00040313822 0.00021039308 0.00068781352 0.00031120806 -10.244947 0 Loop time of 6.80017 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2445512076 -10.2449470272 -10.2449470272 Force two-norm initial, final = 0.0816007 2.21058e-06 Force max component initial, final = 0.0775494 1.79921e-06 Final line search alpha, max atom move = 1 1.79921e-06 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6333 | 6.6333 | 6.6333 | 0.0 | 97.55 Neigh | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.32 Comm | 0.038554 | 0.038554 | 0.038554 | 0.0 | 0.57 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Other | | 0.1059 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139314 ave 139314 max 139314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139314 Ave neighs/atom = 1200.98 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 : 1500962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500962 -10.239844 -10.239844 9.7846916 -4.3844228 4.7381817 29.000316 -10.239844 0 1501000 -10.240197 -10.240197 0.56628629 0.39227333 1.0025771 0.30400849 -10.240197 0 1501100 -10.240217 -10.240217 -0.045816931 0.0026501469 -0.062766573 -0.077334367 -10.240217 0 1501200 -10.240217 -10.240217 -0.10139927 -0.17979055 0.018275084 -0.14268235 -10.240217 0 1501300 -10.240217 -10.240217 -0.0069835666 -0.0061196422 -0.0037604372 -0.01107062 -10.240217 0 1501400 -10.240217 -10.240217 -0.0022258361 -0.022038632 0.0057613978 0.0095997259 -10.240217 0 1501500 -10.240217 -10.240217 -0.0019971451 -0.0090176129 -0.00075711849 0.0037832961 -10.240217 0 1501600 -10.240217 -10.240217 -0.0023781999 -0.0038978032 -0.0040006248 0.00076382841 -10.240217 0 1501700 -10.240217 -10.240217 -0.00022413398 -0.00012262658 -0.00017024642 -0.00037952893 -10.240217 0 1501800 -10.240217 -10.240217 -7.4171933e-05 8.2483868e-05 -0.00015698662 -0.00014801305 -10.240217 0 1501887 -10.240217 -10.240217 1.6161661e-06 -1.008508e-06 4.6482981e-06 1.2087081e-06 -10.240217 0 Loop time of 13.9322 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2398439174 -10.2402173137 -10.2402173137 Force two-norm initial, final = 0.0794847 1.28954e-08 Force max component initial, final = 0.0758662 1.21637e-08 Final line search alpha, max atom move = 1 1.21637e-08 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.608 | 13.608 | 13.608 | 0.0 | 97.67 Neigh | 0.029175 | 0.029175 | 0.029175 | 0.0 | 0.21 Comm | 0.077759 | 0.077759 | 0.077759 | 0.0 | 0.56 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.01 Other | | 0.2164 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139218 ave 139218 max 139218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139218 Ave neighs/atom = 1200.16 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 : 1501887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501887 -10.2357 -10.2357 8.7681948 -3.8065332 4.0246608 26.086457 -10.2357 0 1501900 -10.235943 -10.235943 0.27422789 0.49816134 0.61606038 -0.29153804 -10.235943 0 1502000 -10.236001 -10.236001 0.0076908682 -0.055257512 -0.12569702 0.20402713 -10.236001 0 1502100 -10.236001 -10.236001 0.064931021 0.16916099 0.012645631 0.012986444 -10.236001 0 1502200 -10.236001 -10.236001 0.0039145883 0.0030969124 0.0075503528 0.0010964999 -10.236001 0 1502300 -10.236001 -10.236001 0.0022955416 0.00081402039 0.0007741812 0.0052984232 -10.236001 0 1502400 -10.236001 -10.236001 0.00067127998 0.0005409285 0.00058100283 0.00089190861 -10.236001 0 1502500 -10.236001 -10.236001 0.00073729171 0.00091933201 0.00082788678 0.00046465632 -10.236001 0 1502600 -10.236001 -10.236001 -2.4574032e-07 8.8005445e-06 -1.2283651e-05 2.7458855e-06 -10.236001 0 1502613 -10.236001 -10.236001 5.9956185e-08 -1.0037809e-07 1.1495625e-07 1.6529039e-07 -10.236001 0 Loop time of 10.9069 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2357004326 -10.2360013016 -10.2360013016 Force two-norm initial, final = 0.0713487 2.68607e-08 Force max component initial, final = 0.0682674 5.642e-09 Final line search alpha, max atom move = 0.5 2.821e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.70 Neigh | 0.0183 | 0.0183 | 0.0183 | 0.0 | 0.17 Comm | 0.06088 | 0.06088 | 0.06088 | 0.0 | 0.56 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.1702 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139190 ave 139190 max 139190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139190 Ave neighs/atom = 1199.91 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 : 1502613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502613 -10.232271 -10.232271 7.3060838 -3.1419402 3.22137 21.838822 -10.232271 0 1502700 -10.232481 -10.232481 -0.025702105 -0.095186181 -0.25532279 0.27340266 -10.232481 0 1502800 -10.232483 -10.232483 0.0036335656 -0.029160685 0.013989862 0.02607152 -10.232483 0 1502900 -10.232483 -10.232483 0.0015182989 -0.008443964 0.017140581 -0.0041417207 -10.232483 0 1503000 -10.232483 -10.232483 0.00050252791 -0.0086575976 0.011445318 -0.0012801368 -10.232483 0 1503100 -10.232483 -10.232483 -0.00046870568 -0.0076225756 0.005443772 0.00077268658 -10.232483 0 1503200 -10.232483 -10.232483 0.00091504061 0.0011035198 0.00098281978 0.00065878229 -10.232483 0 1503300 -10.232483 -10.232483 -0.00026557183 0.00039923125 -0.00067813655 -0.00051781019 -10.232483 0 1503400 -10.232483 -10.232483 2.7414397e-05 -2.3115282e-05 -2.1288735e-06 0.00010748735 -10.232483 0 1503500 -10.232483 -10.232483 1.659039e-05 2.2722839e-05 2.1769358e-05 5.2789743e-06 -10.232483 0 1503600 -10.232483 -10.232483 -1.3338371e-06 8.1554284e-07 3.7962696e-07 -5.196681e-06 -10.232483 0 1503670 -10.232483 -10.232483 -2.2506231e-09 -8.4976634e-08 7.3743317e-08 4.481448e-09 -10.232483 0 Loop time of 15.9029 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2322709515 -10.232483204 -10.232483204 Force two-norm initial, final = 0.0596612 3.32977e-09 Force max component initial, final = 0.0571699 7.46298e-10 Final line search alpha, max atom move = 0.5 3.73149e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.70 Neigh | 0.029308 | 0.029308 | 0.029308 | 0.0 | 0.18 Comm | 0.088504 | 0.088504 | 0.088504 | 0.0 | 0.56 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.2467 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138619 ave 138619 max 138619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138619 Ave neighs/atom = 1194.99 Neighbor list builds = 16 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503670 -10.229621 -10.229621 5.6519667 -2.4331674 2.4242852 16.964782 -10.229621 0 1503700 -10.229738 -10.229738 0.65834812 2.356275 0.27239717 -0.65362777 -10.229738 0 1503800 -10.229747 -10.229747 0.037840036 0.0056866853 -0.15250457 0.26033799 -10.229747 0 1503900 -10.229749 -10.229749 0.29337263 0.30182087 0.29666199 0.28163504 -10.229749 0 1504000 -10.22975 -10.22975 -0.0080916317 0.10974084 0.12503833 -0.25905407 -10.22975 0 1504100 -10.22975 -10.22975 -0.012005356 -0.017789392 0.005018987 -0.023245663 -10.22975 0 1504200 -10.22975 -10.22975 0.00037048536 -0.0071045007 0.0063345179 0.0018814389 -10.22975 0 1504300 -10.22975 -10.22975 6.0250551e-05 0.0018375305 -0.0001762877 -0.0014804911 -10.22975 0 1504376 -10.22975 -10.22975 -8.3812033e-07 -6.2664301e-07 -3.6700739e-07 -1.5207106e-06 -10.22975 0 Loop time of 10.6617 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2296205532 -10.2297501494 -10.2297501494 Force two-norm initial, final = 0.0463173 1.39926e-07 Force max component initial, final = 0.0444229 2.8483e-08 Final line search alpha, max atom move = 0.5 1.42415e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 97.64 Neigh | 0.025854 | 0.025854 | 0.025854 | 0.0 | 0.24 Comm | 0.059686 | 0.059686 | 0.059686 | 0.0 | 0.56 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139076 ave 139076 max 139076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139076 Ave neighs/atom = 1198.93 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504376 -10.227775 -10.227775 3.905272 -1.7138289 1.6370468 11.792598 -10.227775 0 1504400 -10.227833 -10.227833 -0.23661822 -0.16228592 -0.3518432 -0.19572555 -10.227833 0 1504500 -10.227839 -10.227839 0.055394101 0.032780652 0.081914249 0.051487402 -10.227839 0 1504600 -10.227839 -10.227839 -0.0052040289 0.00023080754 -0.0053636646 -0.01047923 -10.227839 0 1504700 -10.227839 -10.227839 -0.00084616243 -0.0021466371 4.8591257e-05 -0.00044044147 -10.227839 0 1504800 -10.227839 -10.227839 -2.1806452e-06 3.8898839e-06 -6.7615738e-06 -3.6702457e-06 -10.227839 0 1504834 -10.227839 -10.227839 -5.267149e-06 -4.9270413e-06 -1.3965287e-05 3.0908812e-06 -10.227839 0 Loop time of 6.90067 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2277747002 -10.2278387955 -10.2278387955 Force two-norm initial, final = 0.0321963 3.99502e-08 Force max component initial, final = 0.0308862 3.65819e-08 Final line search alpha, max atom move = 1 3.65819e-08 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7396 | 6.7396 | 6.7396 | 0.0 | 97.67 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 0.21 Comm | 0.038522 | 0.038522 | 0.038522 | 0.0 | 0.56 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Other | | 0.1071 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 1198.98 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504834 -10.226739 -10.226739 2.2106442 -0.94163859 0.90899881 6.6645723 -10.226739 0 1504900 -10.22676 -10.22676 -0.21272558 -0.55105031 -0.24842197 0.16129552 -10.22676 0 1505000 -10.22676 -10.22676 -0.064152749 -0.22459576 0.038379835 -0.006242327 -10.22676 0 1505100 -10.22676 -10.22676 0.031981724 0.056467878 0.016019921 0.023457371 -10.22676 0 1505200 -10.226761 -10.226761 0.038028953 0.018764566 0.014870365 0.080451928 -10.226761 0 1505300 -10.226761 -10.226761 0.0050880643 0.00058119297 0.0080493952 0.0066336046 -10.226761 0 1505400 -10.226761 -10.226761 0.00066315323 0.00035438498 0.0043667379 -0.0027316632 -10.226761 0 1505500 -10.226761 -10.226761 -0.00071502544 0.00074107081 -0.0025363245 -0.00034982264 -10.226761 0 1505507 -10.226761 -10.226761 -0.00016280716 -0.00023985272 0.0005118549 -0.00076042367 -10.226761 0 Loop time of 10.24 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2267393628 -10.2267605144 -10.2267605144 Force two-norm initial, final = 0.018187 2.53071e-06 Force max component initial, final = 0.017458 1.99194e-06 Final line search alpha, max atom move = 1 1.99194e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 97.77 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 0.11 Comm | 0.057173 | 0.057173 | 0.057173 | 0.0 | 0.56 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.01 Other | | 0.1593 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139133 ave 139133 max 139133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139133 Ave neighs/atom = 1199.42 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 : 1505507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505507 -10.226515 -10.226515 0.51942335 -0.19377872 0.2201271 1.5319217 -10.226515 0 1505600 -10.226517 -10.226517 0.037501203 0.08382113 0.01313907 0.015543408 -10.226517 0 1505700 -10.226517 -10.226517 0.0016670524 -0.001988818 0.00056873605 0.0064212392 -10.226517 0 1505800 -10.226517 -10.226517 -0.0086903051 -0.0098645824 -0.0074680987 -0.0087382344 -10.226517 0 1505900 -10.226517 -10.226517 -0.0027238539 -0.00026486404 0.00087296828 -0.0087796658 -10.226517 0 1506000 -10.226517 -10.226517 -0.00046194732 -0.00073704707 -0.00047324579 -0.00017554909 -10.226517 0 1506100 -10.226517 -10.226517 -1.8385517e-05 -8.6519742e-05 -0.00037118016 0.00040254336 -10.226517 0 1506200 -10.226517 -10.226517 0.00024486206 0.00024885032 0.0002618969 0.00022383895 -10.226517 0 1506223 -10.226517 -10.226517 -2.3059683e-07 1.3500298e-06 -1.6005221e-06 -4.4129819e-07 -10.226517 0 Loop time of 10.7525 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.22651487 -10.2265168695 -10.2265168695 Force two-norm initial, final = 0.0042445 5.63536e-08 Force max component initial, final = 0.00401326 1.07576e-08 Final line search alpha, max atom move = 0.5 5.37882e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058872 | 0.058872 | 0.058872 | 0.0 | 0.55 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.01 Other | | 0.1671 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139092 ave 139092 max 139092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139092 Ave neighs/atom = 1199.07 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506223 -10.227102 -10.227102 -1.165168 0.53425115 -0.48121054 -3.5485446 -10.227102 0 1506300 -10.227108 -10.227108 -0.10616809 -0.18516279 0.11632814 -0.24966962 -10.227108 0 1506400 -10.227108 -10.227108 -0.00065251327 -0.022771009 0.0093898545 0.011423615 -10.227108 0 1506500 -10.227108 -10.227108 0.0034974829 0.0052277423 -0.00141992 0.0066846265 -10.227108 0 1506600 -10.227108 -10.227108 -0.00055158586 0.00060039375 -0.0033181656 0.0010630142 -10.227108 0 1506700 -10.227108 -10.227108 0.0018949177 0.0017067997 0.0020375934 0.00194036 -10.227108 0 Loop time of 7.18651 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2271015603 -10.2271084307 -10.2271084307 Force two-norm initial, final = 0.00971553 8.73172e-06 Force max component initial, final = 0.00929652 5.33788e-06 Final line search alpha, max atom move = 1 5.33788e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0309 | 7.0309 | 7.0309 | 0.0 | 97.83 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.05 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 0.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Other | | 0.1118 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139086 ave 139086 max 139086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139086 Ave neighs/atom = 1199.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506700 -10.2285 -10.2285 -2.7575596 1.2493866 -1.1385351 -8.3835303 -10.2285 0 1506800 -10.228532 -10.228532 -0.17604492 -0.2042449 -0.19826243 -0.12562744 -10.228532 0 1506900 -10.228534 -10.228534 -0.10992339 -0.26864296 0.051821077 -0.1129483 -10.228534 0 1507000 -10.228534 -10.228534 -0.13003577 -0.20451861 -0.0084350184 -0.17715369 -10.228534 0 1507100 -10.228535 -10.228535 0.064972947 0.11210879 0.10547408 -0.022664033 -10.228535 0 1507200 -10.228535 -10.228535 -0.029189002 -0.01265825 -0.024523976 -0.050384778 -10.228535 0 1507300 -10.228535 -10.228535 -0.00022549499 -0.0044968844 1.2241515e-05 0.0038081579 -10.228535 0 1507400 -10.228535 -10.228535 0.0045527862 0.005025822 0.0011671546 0.0074653819 -10.228535 0 1507500 -10.228535 -10.228535 -0.0012783571 -0.0015993295 -0.00032253431 -0.0019132074 -10.228535 0 1507600 -10.228535 -10.228535 1.1123893e-05 1.0537495e-05 -6.8496281e-06 2.9683812e-05 -10.228535 0 1507700 -10.228535 -10.228535 -4.2832828e-06 1.5286609e-05 1.2266804e-05 -4.0403261e-05 -10.228535 0 1507757 -10.228535 -10.228535 -2.8634575e-09 -3.9535848e-09 4.2697769e-09 -8.9065645e-09 -10.228535 0 Loop time of 15.9188 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2284998424 -10.2285347818 -10.2285347818 Force two-norm initial, final = 0.0228938 3.2729e-09 Force max component initial, final = 0.0219622 6.78722e-10 Final line search alpha, max atom move = 0.5 3.39361e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 97.81 Neigh | 0.011094 | 0.011094 | 0.011094 | 0.0 | 0.07 Comm | 0.087737 | 0.087737 | 0.087737 | 0.0 | 0.55 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.2483 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139116 ave 139116 max 139116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139116 Ave neighs/atom = 1199.28 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507757 -10.230707 -10.230707 -4.3309567 1.8508349 -1.8047054 -13.039 -10.230707 0 1507800 -10.230789 -10.230789 0.1499217 0.87787432 -0.038430221 -0.38967899 -10.230789 0 1507900 -10.230791 -10.230791 -0.1199372 -0.09058245 -0.10498934 -0.16423981 -10.230791 0 1508000 -10.230791 -10.230791 0.032038446 0.07231951 0.040192286 -0.016396459 -10.230791 0 1508100 -10.230791 -10.230791 0.0068045966 -0.0064659808 0.007817499 0.019062272 -10.230791 0 1508200 -10.230791 -10.230791 0.00074990816 0.0001893867 0.0002938792 0.0017664586 -10.230791 0 1508300 -10.230791 -10.230791 -1.1473086e-05 -7.1653495e-05 -0.00036523319 0.00040246743 -10.230791 0 1508400 -10.230791 -10.230791 -0.00024794697 -0.0005658779 -0.00019898097 2.1017957e-05 -10.230791 0 1508452 -10.230791 -10.230791 0.00053494105 0.00059878548 0.00054025694 0.00046578073 -10.230791 0 Loop time of 10.4974 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2307068747 -10.2307914339 -10.2307914339 Force two-norm initial, final = 0.0355705 2.446e-06 Force max component initial, final = 0.0341541 1.56812e-06 Final line search alpha, max atom move = 1 1.56812e-06 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 97.70 Neigh | 0.018696 | 0.018696 | 0.018696 | 0.0 | 0.18 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 0.56 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.1636 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 1200.02 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 : 1508452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508452 -10.233707 -10.233707 -5.7781364 2.4736626 -2.4592606 -17.348811 -10.233707 0 1508500 -10.233852 -10.233852 -0.19918033 -0.45692802 -0.20643291 0.065819933 -10.233852 0 1508600 -10.233858 -10.233858 -0.23427648 -0.2469941 -0.32980866 -0.12602669 -10.233858 0 1508700 -10.233859 -10.233859 -0.046433415 -0.038081534 -0.0095049665 -0.091713746 -10.233859 0 1508800 -10.233859 -10.233859 0.004621648 -0.0062565949 0.056239209 -0.03611767 -10.233859 0 1508900 -10.233859 -10.233859 0.0071005672 -0.00035650726 0.019213199 0.00244501 -10.233859 0 1509000 -10.233859 -10.233859 0.034140315 0.012245397 0.05748485 0.032690698 -10.233859 0 1509100 -10.233859 -10.233859 0.005000725 0.0018786324 0.0062305986 0.0068929441 -10.233859 0 1509200 -10.233859 -10.233859 0.00020176184 0.0019150516 -0.0016674192 0.00035765316 -10.233859 0 1509300 -10.233859 -10.233859 0.00078704823 0.00092992018 0.0002632509 0.0011679736 -10.233859 0 1509400 -10.233859 -10.233859 -6.8625236e-05 -7.5264745e-05 -6.5189588e-05 -6.5421376e-05 -10.233859 0 1509500 -10.233859 -10.233859 1.1181736e-06 6.0657507e-06 -3.3203985e-06 6.0916877e-07 -10.233859 0 1509509 -10.233859 -10.233859 5.2462331e-09 -1.1587208e-07 -1.2046244e-07 2.5207322e-07 -10.233859 0 Loop time of 15.9396 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2337067076 -10.2338587032 -10.2338587032 Force two-norm initial, final = 0.0473478 1.366e-09 Force max component initial, final = 0.0454348 6.60166e-10 Final line search alpha, max atom move = 0.5 3.30083e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.568 | 15.568 | 15.568 | 0.0 | 97.67 Neigh | 0.033609 | 0.033609 | 0.033609 | 0.0 | 0.21 Comm | 0.089492 | 0.089492 | 0.089492 | 0.0 | 0.56 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.2469 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139285 ave 139285 max 139285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139285 Ave neighs/atom = 1200.73 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 : 1509509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509509 -10.237453 -10.237453 -7.0680283 3.0204228 -3.0940588 -21.130449 -10.237453 0 1509600 -10.237682 -10.237682 -0.055891348 0.0066352576 -0.021234115 -0.15307519 -10.237682 0 1509700 -10.237683 -10.237683 -0.0068988905 0.015783999 -0.026349237 -0.010131433 -10.237683 0 1509800 -10.237683 -10.237683 -0.006757026 -0.016992894 0.0028226427 -0.0061008271 -10.237683 0 1509900 -10.237683 -10.237683 0.00033170092 0.00010082729 0.00053976488 0.00035451059 -10.237683 0 1510000 -10.237683 -10.237683 -1.3897284e-05 2.5480747e-05 -4.1667684e-05 -2.5504915e-05 -10.237683 0 1510100 -10.237683 -10.237683 -2.0187981e-06 -5.5070951e-06 -7.9785707e-07 2.4855801e-07 -10.237683 0 1510101 -10.237683 -10.237683 -6.370261e-06 2.685577e-06 -1.3475344e-05 -8.3210158e-06 -10.237683 0 Loop time of 8.9503 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2374529904 -10.2376830895 -10.2376830895 Force two-norm initial, final = 0.0577075 4.25175e-08 Force max component initial, final = 0.055325 3.52728e-08 Final line search alpha, max atom move = 1 3.52728e-08 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7259 | 8.7259 | 8.7259 | 0.0 | 97.49 Neigh | 0.03464 | 0.03464 | 0.03464 | 0.0 | 0.39 Comm | 0.050958 | 0.050958 | 0.050958 | 0.0 | 0.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.138 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139324 ave 139324 max 139324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139324 Ave neighs/atom = 1201.07 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510101 -10.241839 -10.241839 -8.1056971 3.5005613 -3.7074106 -24.110242 -10.241839 0 1510200 -10.242131 -10.242131 -0.73910187 -0.61098417 -0.38112136 -1.2252001 -10.242131 0 1510300 -10.242142 -10.242142 -0.10643262 0.12057262 -0.10607682 -0.33379365 -10.242142 0 1510400 -10.242143 -10.242143 0.043452823 0.12013285 -0.074189626 0.084415242 -10.242143 0 1510500 -10.242144 -10.242144 -0.0042678754 -0.011958412 -0.0071275121 0.0062822976 -10.242144 0 1510600 -10.242144 -10.242144 0.010538712 0.0047243805 0.0019592262 0.02493253 -10.242144 0 1510700 -10.242144 -10.242144 -5.9558857e-05 0.0018273127 -0.00067696444 -0.0013290248 -10.242144 0 1510800 -10.242144 -10.242144 -0.00017831932 -0.00019539048 -7.7439158e-05 -0.00026212831 -10.242144 0 1510807 -10.242144 -10.242144 -3.5058098e-07 1.5475888e-06 -1.714533e-06 -8.847988e-07 -10.242144 0 Loop time of 10.6748 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2418386844 -10.2421439379 -10.2421439379 Force two-norm initial, final = 0.065931 7.97745e-08 Force max component initial, final = 0.0631081 1.5371e-08 Final line search alpha, max atom move = 0.5 7.68551e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.57 Neigh | 0.033355 | 0.033355 | 0.033355 | 0.0 | 0.31 Comm | 0.06011 | 0.06011 | 0.06011 | 0.0 | 0.56 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139380 ave 139380 max 139380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139380 Ave neighs/atom = 1201.55 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 : 1510807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510807 -10.246645 -10.246645 -8.6923186 3.9088624 -4.2413581 -25.74446 -10.246645 0 1510900 -10.246996 -10.246996 -0.043429406 -0.67304717 0.5265293 0.016229656 -10.246996 0 1511000 -10.246998 -10.246998 -0.03922879 -0.097936184 -0.23092642 0.21117624 -10.246998 0 1511100 -10.246999 -10.246999 0.085907655 0.010319318 0.049549575 0.19785407 -10.246999 0 1511200 -10.246999 -10.246999 -0.0023993397 -0.0037412232 -0.0067701751 0.0033133792 -10.246999 0 1511300 -10.246999 -10.246999 -0.002170554 0.0024997762 -0.003192721 -0.0058187172 -10.246999 0 1511400 -10.246999 -10.246999 0.00056034314 0.0034585118 0.00069437225 -0.0024718546 -10.246999 0 1511500 -10.246999 -10.246999 1.0730503e-05 2.0188165e-05 1.7715527e-05 -5.7121821e-06 -10.246999 0 1511518 -10.246999 -10.246999 -8.2349674e-08 8.8271931e-06 8.144595e-06 -1.7218837e-05 -10.246999 0 Loop time of 10.7428 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2466449456 -10.2469992791 -10.2469992791 Force two-norm initial, final = 0.0705773 8.12463e-08 Force max component initial, final = 0.067363 4.50572e-08 Final line search alpha, max atom move = 0.5 2.25286e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 97.50 Neigh | 0.040844 | 0.040844 | 0.040844 | 0.0 | 0.38 Comm | 0.061164 | 0.061164 | 0.061164 | 0.0 | 0.57 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1658 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139310 ave 139310 max 139310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139310 Ave neighs/atom = 1200.95 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 : 1511518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511518 -10.251475 -10.251475 -8.5595251 4.211383 -4.6502999 -25.239658 -10.251475 0 1511600 -10.25182 -10.25182 0.25792999 0.26708733 0.28005869 0.22664396 -10.25182 0 1511700 -10.251821 -10.251821 -0.053772051 -0.17790662 0.02211013 -0.0055196589 -10.251821 0 1511800 -10.251821 -10.251821 -0.013480803 -0.0092094819 -0.10123817 0.070005243 -10.251821 0 1511900 -10.251821 -10.251821 0.0022227793 0.0013068077 0.0024309444 0.0029305859 -10.251821 0 1512000 -10.251821 -10.251821 -0.0015822999 -0.0056908438 0.004253785 -0.003309841 -10.251821 0 1512100 -10.251821 -10.251821 6.1461082e-05 0.0013960112 -0.00094189531 -0.00026973267 -10.251821 0 1512200 -10.251821 -10.251821 0.0012561647 0.0023998312 -0.00053350089 0.0019021636 -10.251821 0 1512300 -10.251821 -10.251821 -8.5477605e-06 -0.00031597568 3.6561897e-05 0.00025377051 -10.251821 0 1512332 -10.251821 -10.251821 -1.9158199e-05 -0.0001202322 -0.00013145396 0.00019421157 -10.251821 0 Loop time of 12.2969 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 = -10.2514753832 -10.2518210604 -10.2518210604 Force two-norm initial, final = 0.0695617 6.91243e-07 Force max component initial, final = 0.0660187 5.08027e-07 Final line search alpha, max atom move = 1 5.08027e-07 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 97.57 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.30 Comm | 0.06931 | 0.06931 | 0.06931 | 0.0 | 0.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1908 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139292 ave 139292 max 139292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139292 Ave neighs/atom = 1200.79 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 : 1512332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512332 -10.255687 -10.255687 -7.3115548 4.3788333 -4.7773516 -21.536146 -10.255687 0 1512400 -10.255929 -10.255929 0.19758868 -0.31633674 0.22463694 0.68446584 -10.255929 0 1512500 -10.255938 -10.255938 -0.49037697 -1.0208676 0.13953339 -0.58979667 -10.255938 0 1512600 -10.25594 -10.25594 0.22650909 0.47634253 0.20790216 -0.0047174274 -10.25594 0 1512700 -10.255942 -10.255942 -0.022147755 0.011736494 0.047406404 -0.12558616 -10.255942 0 1512800 -10.255942 -10.255942 -0.050915107 -0.064558319 -0.099876538 0.011689535 -10.255942 0 1512900 -10.255942 -10.255942 -0.078446182 -0.083439827 -0.067341707 -0.084557012 -10.255942 0 1513000 -10.255942 -10.255942 -0.020384961 -0.04529847 -0.046435385 0.030578973 -10.255942 0 1513100 -10.255942 -10.255942 0.0086679322 0.0079250974 0.0018653189 0.01621338 -10.255942 0 1513200 -10.255942 -10.255942 -0.0063006299 -0.005670655 -0.0066578426 -0.0065733921 -10.255942 0 1513300 -10.255942 -10.255942 0.0039948755 0.0020163628 0.0075505058 0.0024177578 -10.255942 0 1513400 -10.255942 -10.255942 0.00090961299 0.0037316171 -0.0021730093 0.0011702312 -10.255942 0 1513500 -10.255942 -10.255942 6.7757806e-05 -0.00016664057 -2.7108136e-05 0.00039702212 -10.255942 0 1513558 -10.255942 -10.255942 -0.00040774107 -0.00049945257 -0.00019957591 -0.00052419473 -10.255942 0 Loop time of 18.4852 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2556874387 -10.2559422532 -10.2559422532 Force two-norm initial, final = 0.0601289 1.98476e-06 Force max component initial, final = 0.0563124 1.37075e-06 Final line search alpha, max atom move = 1 1.37075e-06 Iterations, force evaluations = 1226 2447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.064 | 18.064 | 18.064 | 0.0 | 97.72 Neigh | 0.029704 | 0.029704 | 0.029704 | 0.0 | 0.16 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 0.56 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.01 Other | | 0.2865 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139294 ave 139294 max 139294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139294 Ave neighs/atom = 1200.81 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513558 -10.258402 -10.258402 -4.5804871 4.3129498 -4.4325501 -13.621861 -10.258402 0 1513600 -10.258502 -10.258502 0.17747196 -0.069978589 0.64608444 -0.043689975 -10.258502 0 1513700 -10.258506 -10.258506 0.071665246 0.12725549 0.052104474 0.035635775 -10.258506 0 1513800 -10.258506 -10.258506 0.23409544 0.24188551 0.36731641 0.093084392 -10.258506 0 1513900 -10.258507 -10.258507 0.09366215 0.037264664 0.085092155 0.15862963 -10.258507 0 1514000 -10.258508 -10.258508 -0.074443832 -0.089667802 -0.044149609 -0.089514085 -10.258508 0 1514100 -10.258508 -10.258508 -0.0011984987 -0.0013000302 0.0020225122 -0.004317978 -10.258508 0 1514200 -10.258508 -10.258508 -0.0012636396 -0.0012741291 -0.001177802 -0.0013389878 -10.258508 0 1514269 -10.258508 -10.258508 1.1066999e-07 2.0380613e-06 -5.6305828e-06 3.9245314e-06 -10.258508 0 Loop time of 10.742 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2584020266 -10.2585080403 -10.2585080403 Force two-norm initial, final = 0.0399478 5.25858e-08 Force max component initial, final = 0.0356083 1.47178e-08 Final line search alpha, max atom move = 0.5 7.3589e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 97.71 Neigh | 0.019467 | 0.019467 | 0.019467 | 0.0 | 0.18 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 0.56 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.1658 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139395 ave 139395 max 139395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139395 Ave neighs/atom = 1201.68 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 : 1514269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514269 -10.258728 -10.258728 -0.34552497 3.9460304 -3.5588647 -1.4237405 -10.258728 0 1514300 -10.258737 -10.258737 0.096280526 0.82700621 -0.12885001 -0.40931463 -10.258737 0 1514400 -10.258738 -10.258738 0.098626277 0.15452356 0.1040308 0.037324471 -10.258738 0 1514500 -10.258738 -10.258738 0.0045441671 0.025972814 -0.0084799811 -0.0038603312 -10.258738 0 1514600 -10.258738 -10.258738 -0.0039947615 -0.0050019727 -0.0046318482 -0.0023504635 -10.258738 0 1514700 -10.258738 -10.258738 0.0013429031 0.013710359 0.0024456168 -0.012127267 -10.258738 0 1514800 -10.258738 -10.258738 -0.0074151666 -0.013820045 -0.0046803788 -0.0037450764 -10.258738 0 1514900 -10.258738 -10.258738 0.0028983493 0.0040872888 0.0003405376 0.0042672215 -10.258738 0 1515000 -10.258738 -10.258738 -1.1972496e-05 -3.6521636e-05 -9.4836732e-05 9.5440879e-05 -10.258738 0 1515015 -10.258738 -10.258738 -1.2905973e-06 1.8158535e-05 -1.6150594e-05 -5.8797331e-06 -10.258738 0 Loop time of 11.1781 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2587278104 -10.2587380902 -10.2587380902 Force two-norm initial, final = 0.0145909 6.06381e-07 Force max component initial, final = 0.0103134 1.18827e-07 Final line search alpha, max atom move = 0.5 5.94134e-08 Iterations, force evaluations = 746 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 97.86 Neigh | 0.0035701 | 0.0035701 | 0.0035701 | 0.0 | 0.03 Comm | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.55 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.01 Other | | 0.173 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139452 ave 139452 max 139452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139452 Ave neighs/atom = 1202.17 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 : 1515015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515015 -10.256236 -10.256236 4.7535175 3.1405906 -2.2379455 13.357907 -10.256236 0 1515100 -10.256331 -10.256331 0.053199728 0.11833932 -0.10124915 0.14250901 -10.256331 0 1515200 -10.256332 -10.256332 0.043577691 0.13061567 0.010203078 -0.010085672 -10.256332 0 1515300 -10.256332 -10.256332 -0.0037761317 0.0055728178 -0.020226002 0.0033247893 -10.256332 0 1515400 -10.256332 -10.256332 -0.00089507947 0.0018578681 -0.0032458303 -0.0012972762 -10.256332 0 1515500 -10.256332 -10.256332 -0.00098202761 -0.00096464509 -0.00052530162 -0.0014561361 -10.256332 0 1515600 -10.256332 -10.256332 -2.8368245e-06 -1.3561693e-05 1.0716431e-05 -5.6652116e-06 -10.256332 0 1515700 -10.256332 -10.256332 -2.1290768e-07 -2.1768036e-07 -1.0214851e-07 -3.1889418e-07 -10.256332 0 1515742 -10.256332 -10.256332 -3.6654559e-08 -3.8999824e-08 -4.0482182e-08 -3.0481672e-08 -10.256332 0 Loop time of 10.9745 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 = -10.2562356756 -10.2563318536 -10.2563318536 Force two-norm initial, final = 0.0372671 2.66458e-10 Force max component initial, final = 0.034912 1.05826e-10 Final line search alpha, max atom move = 1 1.05826e-10 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 97.72 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 0.17 Comm | 0.060715 | 0.060715 | 0.060715 | 0.0 | 0.55 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1694 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 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 : 1515742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515742 -10.251323 -10.251323 9.4617754 1.9726941 -0.83558391 27.248216 -10.251323 0 1515800 -10.251665 -10.251665 -0.53069384 -0.15445297 -0.95530222 -0.48232632 -10.251665 0 1515900 -10.251672 -10.251672 -0.038160859 0.22772745 -0.59191613 0.2497061 -10.251672 0 1516000 -10.251673 -10.251673 0.0083986988 0.14735604 -0.14408538 0.021925436 -10.251673 0 1516100 -10.251673 -10.251673 -0.019825499 0.10495133 -0.030710036 -0.13371779 -10.251673 0 1516200 -10.251673 -10.251673 -0.0057169656 0.024258213 -0.0096726246 -0.031736485 -10.251673 0 1516300 -10.251673 -10.251673 -0.00060915537 -0.00062178586 0.00025366588 -0.0014593461 -10.251673 0 1516400 -10.251673 -10.251673 -0.00069128292 -0.00095547729 -0.00040356673 -0.00071480474 -10.251673 0 1516448 -10.251673 -10.251673 -8.9427655e-09 -3.0956513e-06 1.3584385e-06 1.7103846e-06 -10.251673 0 Loop time of 10.6475 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.251322674 -10.2516733079 -10.2516733079 Force two-norm initial, final = 0.0732438 1.94926e-07 Force max component initial, final = 0.0712269 3.69422e-08 Final line search alpha, max atom move = 0.5 1.84711e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 97.71 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.17 Comm | 0.059353 | 0.059353 | 0.059353 | 0.0 | 0.56 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139242 ave 139242 max 139242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139242 Ave neighs/atom = 1200.36 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 : 1516448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516448 -10.244983 -10.244983 12.666335 0.57049187 0.31458929 37.113924 -10.244983 0 1516500 -10.245576 -10.245576 0.58907072 0.55878819 0.50177033 0.70665363 -10.245576 0 1516600 -10.245596 -10.245596 -0.11512482 0.19999936 -0.045022961 -0.50035085 -10.245596 0 1516700 -10.245596 -10.245596 -0.015793907 -0.011609213 -0.0020778296 -0.033694678 -10.245596 0 1516800 -10.245596 -10.245596 0.0016337013 0.001924203 0.0068873806 -0.0039104796 -10.245596 0 1516900 -10.245596 -10.245596 -0.00092739306 -0.0014607283 -0.0004813427 -0.00084010815 -10.245596 0 1517000 -10.245596 -10.245596 9.6862151e-06 1.1594196e-05 -4.2805558e-06 2.1745005e-05 -10.245596 0 1517100 -10.245596 -10.245596 -8.1219839e-07 -5.2011442e-06 6.636379e-06 -3.87183e-06 -10.245596 0 1517163 -10.245596 -10.245596 -7.883024e-10 3.6532232e-08 -8.5911242e-08 4.7014102e-08 -10.245596 0 Loop time of 10.7953 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.244983 -10.2455962059 -10.2455962059 Force two-norm initial, final = 0.0994418 6.72758e-10 Force max component initial, final = 0.0970467 2.24732e-10 Final line search alpha, max atom move = 0.5 1.12366e-10 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 97.45 Neigh | 0.045557 | 0.045557 | 0.045557 | 0.0 | 0.42 Comm | 0.061618 | 0.061618 | 0.061618 | 0.0 | 0.57 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.01 Other | | 0.1671 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139214 ave 139214 max 139214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139214 Ave neighs/atom = 1200.12 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 : 1517163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517163 -10.238216 -10.238216 14.100154 -0.6895685 1.0486095 41.941422 -10.238216 0 1517200 -10.238926 -10.238926 -3.7055094 -2.8229822 -3.0561758 -5.2373702 -10.238926 0 1517300 -10.238968 -10.238968 -0.20899985 0.026692954 -0.23942467 -0.41426783 -10.238968 0 1517400 -10.238969 -10.238969 -0.060210823 -0.069390524 -0.0017084492 -0.10953349 -10.238969 0 1517500 -10.238969 -10.238969 -0.10171179 -0.088867518 -0.11820329 -0.098064568 -10.238969 0 1517600 -10.238969 -10.238969 -0.0012495599 3.5509718e-05 8.9013934e-05 -0.0038732035 -10.238969 0 1517700 -10.238969 -10.238969 0.00030662488 0.00093255828 0.00068892099 -0.00070160463 -10.238969 0 1517800 -10.238969 -10.238969 6.4971287e-06 -4.9967692e-07 -8.1227855e-06 2.8113848e-05 -10.238969 0 1517886 -10.238969 -10.238969 -5.4687704e-07 -1.3743923e-06 -1.9627018e-06 1.696463e-06 -10.238969 0 Loop time of 10.9128 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2382156928 -10.2389690338 -10.2389690338 Force two-norm initial, final = 0.112379 1.23571e-08 Force max component initial, final = 0.109717 5.13658e-09 Final line search alpha, max atom move = 0.5 2.56829e-09 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 97.57 Neigh | 0.034112 | 0.034112 | 0.034112 | 0.0 | 0.31 Comm | 0.061484 | 0.061484 | 0.061484 | 0.0 | 0.56 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.01 Other | | 0.1686 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 1198.91 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 : 1517886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517886 -10.23169 -10.23169 14.046006 -1.6697276 1.401642 42.406103 -10.23169 0 1517900 -10.232301 -10.232301 4.27297 -0.41762932 8.6154272 4.621112 -10.232301 0 1518000 -10.232441 -10.232441 -0.064748207 -0.16389772 0.69451886 -0.72486577 -10.232441 0 1518100 -10.232443 -10.232443 -0.066245265 -0.1629842 0.22221889 -0.25797049 -10.232443 0 1518200 -10.232443 -10.232443 0.029322221 0.0307748 -0.0099384906 0.067130353 -10.232443 0 1518300 -10.232444 -10.232444 0.0045790988 -0.10628734 0.0067949469 0.11322969 -10.232444 0 1518400 -10.232444 -10.232444 0.006023541 -0.00091329578 0.00021978362 0.018764135 -10.232444 0 1518500 -10.232444 -10.232444 -0.003790649 -0.0028207691 -0.0041930598 -0.0043581182 -10.232444 0 1518600 -10.232444 -10.232444 0.00014902634 -0.00030874786 -0.0003222056 0.0010780325 -10.232444 0 1518612 -10.232444 -10.232444 -1.814916e-05 2.346267e-05 2.5620046e-05 -0.0001035302 -10.232444 0 Loop time of 10.9921 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2316896547 -10.2324435181 -10.2324435181 Force two-norm initial, final = 0.113703 5.84806e-07 Force max component initial, final = 0.110987 2.70949e-07 Final line search alpha, max atom move = 0.5 1.35474e-07 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.40 Neigh | 0.05193 | 0.05193 | 0.05193 | 0.0 | 0.47 Comm | 0.063129 | 0.063129 | 0.063129 | 0.0 | 0.57 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.17 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138957 ave 138957 max 138957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138957 Ave neighs/atom = 1197.91 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 : 1518612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518612 -10.225758 -10.225758 13.061915 -2.2354723 1.4823676 39.93885 -10.225758 0 1518700 -10.226405 -10.226405 0.47042811 -0.14300225 0.89229655 0.66199004 -10.226405 0 1518800 -10.226412 -10.226412 -0.052283613 0.24333731 -0.12552902 -0.27465913 -10.226412 0 1518900 -10.226416 -10.226416 -0.19789605 -0.47095139 -0.26693876 0.144202 -10.226416 0 1519000 -10.226419 -10.226419 -0.19354555 -0.04691952 -0.16368995 -0.37002717 -10.226419 0 1519100 -10.22642 -10.22642 -0.011030847 -0.022176222 -0.016021774 0.0051054541 -10.22642 0 1519200 -10.22642 -10.22642 -0.0048944343 0.0080044418 -0.0013411048 -0.02134664 -10.22642 0 1519300 -10.22642 -10.22642 0.00021843474 -0.0031703091 -0.00095624972 0.0047818631 -10.22642 0 1519378 -10.22642 -10.22642 4.2418057e-05 3.975696e-05 3.4175188e-05 5.3322024e-05 -10.22642 0 Loop time of 11.5389 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2257575367 -10.2264196434 -10.2264196434 Force two-norm initial, final = 0.107173 4.88216e-07 Force max component initial, final = 0.104582 1.39622e-07 Final line search alpha, max atom move = 0.5 6.9811e-08 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 97.66 Neigh | 0.025861 | 0.025861 | 0.025861 | 0.0 | 0.22 Comm | 0.06458 | 0.06458 | 0.06458 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.01 Other | | 0.1782 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 1519378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519378 -10.220574 -10.220574 11.563153 -2.4650851 1.3944483 35.760097 -10.220574 0 1519400 -10.22104 -10.22104 -0.3434163 -0.41269984 -0.011502693 -0.60604638 -10.22104 0 1519500 -10.221104 -10.221104 0.022709883 -0.068467775 0.039563056 0.097034367 -10.221104 0 1519600 -10.221104 -10.221104 0.008725742 0.092260133 -0.019780681 -0.046302227 -10.221104 0 1519700 -10.221104 -10.221104 -0.045843193 -0.049262833 -0.0090874588 -0.079179288 -10.221104 0 1519800 -10.221104 -10.221104 -0.00013425364 6.4750065e-05 -0.0010452524 0.00057774143 -10.221104 0 1519900 -10.221104 -10.221104 0.00097070874 0.0034520826 0.00072521547 -0.0012651719 -10.221104 0 1520000 -10.221104 -10.221104 -0.0011079878 -0.0010317274 -0.0016610527 -0.0006311833 -10.221104 0 1520095 -10.221104 -10.221104 3.1997244e-05 1.9079154e-05 4.9896018e-05 2.7016561e-05 -10.221104 0 Loop time of 10.7959 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2205743523 -10.221104487 -10.221104487 Force two-norm initial, final = 0.0960345 4.93612e-07 Force max component initial, final = 0.0936856 1.30771e-07 Final line search alpha, max atom move = 0.5 6.53856e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.61 Neigh | 0.029211 | 0.029211 | 0.029211 | 0.0 | 0.27 Comm | 0.061227 | 0.061227 | 0.061227 | 0.0 | 0.57 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.1669 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139092 ave 139092 max 139092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139092 Ave neighs/atom = 1199.07 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 : 1520095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520095 -10.216193 -10.216193 9.825986 -2.4419069 1.2255849 30.69428 -10.216193 0 1520100 -10.216415 -10.216415 -32.771164 -37.374949 -34.781699 -26.156845 -10.216415 0 1520200 -10.216579 -10.216579 -0.58096206 -0.34360407 -0.38555539 -1.0137267 -10.216579 0 1520300 -10.216586 -10.216586 -0.0086664622 -0.053244556 0.018358155 0.0088870137 -10.216586 0 1520400 -10.216586 -10.216586 0.039093088 0.022597804 0.020290693 0.074390766 -10.216586 0 1520500 -10.216586 -10.216586 -0.022535852 -0.026032755 -0.024741969 -0.016832834 -10.216586 0 1520600 -10.216586 -10.216586 0.0032734526 0.0061892502 0.010498963 -0.0068678552 -10.216586 0 1520700 -10.216586 -10.216586 -2.7712057e-05 -0.00059312015 -0.0010742499 0.0015842338 -10.216586 0 1520793 -10.216586 -10.216586 1.7129108e-06 3.8078181e-05 0.00010612344 -0.00013906289 -10.216586 0 Loop time of 10.5352 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2161934293 -10.2165862724 -10.2165862724 Force two-norm initial, final = 0.0824948 5.27231e-07 Force max component initial, final = 0.08045 3.64481e-07 Final line search alpha, max atom move = 1 3.64481e-07 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.59 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 0.28 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 0.56 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.164 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139050 ave 139050 max 139050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139050 Ave neighs/atom = 1198.71 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 : 1520793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520793 -10.212617 -10.212617 8.0364653 -2.216941 1.0185325 25.307804 -10.212617 0 1520800 -10.212796 -10.212796 0.075386073 -0.66770777 0.019536576 0.87432942 -10.212796 0 1520900 -10.212886 -10.212886 0.19959101 0.37548364 0.03642795 0.18686144 -10.212886 0 1521000 -10.212886 -10.212886 0.041516358 0.063914855 0.090596357 -0.029962137 -10.212886 0 1521100 -10.212886 -10.212886 0.071563626 0.074859901 0.12530817 0.014522807 -10.212886 0 1521200 -10.212887 -10.212887 -0.010644856 0.013070744 -0.056398365 0.011393052 -10.212887 0 1521300 -10.212887 -10.212887 -0.011408573 0.0035740624 -0.039773183 0.0019734001 -10.212887 0 1521400 -10.212887 -10.212887 -0.0011086776 -0.0010598444 -0.0048846022 0.0026184138 -10.212887 0 1521500 -10.212887 -10.212887 0.001127503 0.0003400492 0.0018861757 0.0011562841 -10.212887 0 1521600 -10.212887 -10.212887 0.00016964059 0.00093411552 -0.00034058719 -8.460656e-05 -10.212887 0 1521603 -10.212887 -10.212887 -1.6954879e-05 -7.4269579e-06 3.0490097e-06 -4.6486688e-05 -10.212887 0 Loop time of 12.1924 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2126172712 -10.2128865937 -10.2128865937 Force two-norm initial, final = 0.0680605 3.10012e-07 Force max component initial, final = 0.0663581 1.2189e-07 Final line search alpha, max atom move = 1 1.2189e-07 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 97.68 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.21 Comm | 0.068222 | 0.068222 | 0.068222 | 0.0 | 0.56 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1885 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139051 Ave neighs/atom = 1198.72 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 : 1521603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521603 -10.209829 -10.209829 6.2477396 -1.8584775 0.80520093 19.796495 -10.209829 0 1521700 -10.209992 -10.209992 -0.074894878 -0.32423405 -0.17085706 0.27040648 -10.209992 0 1521800 -10.209996 -10.209996 -0.077019189 -0.094954687 -0.270583 0.13448012 -10.209996 0 1521900 -10.209996 -10.209996 -0.0024969525 -0.035483564 0.027878494 0.00011421189 -10.209996 0 1522000 -10.209996 -10.209996 -0.0012180439 0.00303917 -0.0029090044 -0.0037842973 -10.209996 0 1522100 -10.209996 -10.209996 -0.00074513036 -0.0014490946 -0.0010647075 0.00027841111 -10.209996 0 1522200 -10.209996 -10.209996 0.0001781045 1.9156155e-05 0.00044797405 6.7183281e-05 -10.209996 0 1522271 -10.209996 -10.209996 2.230417e-05 2.2224545e-05 2.8215623e-05 1.6472341e-05 -10.209996 0 Loop time of 10.0334 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2098286764 -10.2099959876 -10.2099959876 Force two-norm initial, final = 0.0532732 1.03798e-07 Force max component initial, final = 0.0519245 7.40248e-08 Final line search alpha, max atom move = 1 7.40248e-08 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8052 | 9.8052 | 9.8052 | 0.0 | 97.73 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 0.15 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 0.56 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1566 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138947 ave 138947 max 138947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138947 Ave neighs/atom = 1197.82 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522271 -10.207804 -10.207804 4.5310261 -1.4119099 0.59762734 14.407361 -10.207804 0 1522300 -10.207886 -10.207886 -0.17156282 -0.18192049 -0.056527553 -0.27624041 -10.207886 0 1522400 -10.207894 -10.207894 -0.077403892 -0.11784482 -0.048347709 -0.066019152 -10.207894 0 1522500 -10.207894 -10.207894 -0.018635689 -0.021511977 -0.020531843 -0.013863247 -10.207894 0 1522600 -10.207894 -10.207894 0.0037400486 0.0049698926 0.00070198631 0.0055482668 -10.207894 0 1522700 -10.207894 -10.207894 -0.00064104736 -0.00048862888 -0.0010063988 -0.00042811441 -10.207894 0 1522800 -10.207894 -10.207894 -2.9886332e-07 3.8999899e-07 -8.0942917e-07 -4.7715976e-07 -10.207894 0 1522900 -10.207894 -10.207894 -1.8216942e-10 3.2046073e-09 -4.3810261e-10 -3.3130129e-09 -10.207894 0 1522947 -10.207894 -10.207894 -9.8898327e-10 -8.4631942e-10 -1.2324665e-09 -8.8816393e-10 -10.207894 0 Loop time of 10.1879 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2078035776 -10.2078935508 -10.2078935508 Force two-norm initial, final = 0.0387879 5.17488e-12 Force max component initial, final = 0.0377993 3.23409e-12 Final line search alpha, max atom move = 1 3.23409e-12 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9572 | 9.9572 | 9.9572 | 0.0 | 97.74 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.15 Comm | 0.056709 | 0.056709 | 0.056709 | 0.0 | 0.56 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1583 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139031 ave 139031 max 139031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139031 Ave neighs/atom = 1198.54 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522947 -10.20652 -10.20652 2.8649919 -0.90582387 0.38183009 9.1189694 -10.20652 0 1523000 -10.206555 -10.206555 0.0066664082 0.18686292 0.034192031 -0.20105572 -10.206555 0 1523100 -10.206557 -10.206557 0.12370208 0.19993127 -0.014874887 0.18604987 -10.206557 0 1523200 -10.206557 -10.206557 -0.0048136503 -0.015207446 0.010373675 -0.0096071802 -10.206557 0 1523300 -10.206557 -10.206557 0.0078364817 -0.053326122 0.042704199 0.034131368 -10.206557 0 1523400 -10.206557 -10.206557 -0.0036969227 -0.0027185472 -0.0067346363 -0.0016375847 -10.206557 0 1523500 -10.206557 -10.206557 3.20131e-05 0.00014579668 0.00038816126 -0.00043791864 -10.206557 0 1523600 -10.206557 -10.206557 4.4286262e-05 2.5815213e-05 4.4847266e-05 6.2196308e-05 -10.206557 0 1523700 -10.206557 -10.206557 -8.3086918e-05 -3.9111682e-05 -0.00011633504 -9.3814031e-05 -10.206557 0 1523800 -10.206557 -10.206557 -8.7657214e-08 -3.7374867e-06 -3.0052924e-06 6.4798074e-06 -10.206557 0 1523900 -10.206557 -10.206557 6.1145978e-07 6.3722121e-07 7.7282921e-07 4.2432893e-07 -10.206557 0 1524000 -10.206557 -10.206557 -1.0808601e-07 -7.8552881e-08 -1.0005085e-07 -1.4565431e-07 -10.206557 0 1524004 -10.206557 -10.206557 5.8284422e-10 5.4497632e-10 1.3204208e-09 -1.1686447e-10 -10.206557 0 Loop time of 15.8508 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2065203067 -10.2065574026 -10.2065574026 Force two-norm initial, final = 0.0245605 2.65128e-10 Force max component initial, final = 0.0239293 6.79002e-11 Final line search alpha, max atom move = 0.5 3.39501e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 97.80 Neigh | 0.011122 | 0.011122 | 0.011122 | 0.0 | 0.07 Comm | 0.087688 | 0.087688 | 0.087688 | 0.0 | 0.55 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.2479 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138973 ave 138973 max 138973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138973 Ave neighs/atom = 1198.04 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 : 1524004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524004 -10.205964 -10.205964 1.2419822 -0.386748 0.15745504 3.9552394 -10.205964 0 1524100 -10.205971 -10.205971 0.028961982 0.02838503 0.015617864 0.042883051 -10.205971 0 1524200 -10.205971 -10.205971 -0.013905553 -0.018675906 -0.018535989 -0.0045047626 -10.205971 0 1524300 -10.205971 -10.205971 0.00059089486 -0.0046931551 0.00046517351 0.0060006662 -10.205971 0 1524400 -10.205971 -10.205971 0.00053104493 -0.00359898 0.0027285069 0.0024636079 -10.205971 0 1524500 -10.205971 -10.205971 0.00063121388 0.00027044925 0.0010709923 0.00055220012 -10.205971 0 1524600 -10.205971 -10.205971 -4.8256236e-07 2.8983268e-07 2.9381991e-06 -4.6757188e-06 -10.205971 0 1524700 -10.205971 -10.205971 -3.9317761e-08 -4.6343045e-08 -4.703827e-08 -2.4571969e-08 -10.205971 0 1524800 -10.205971 -10.205971 2.0767154e-09 -4.9876862e-09 8.9468381e-09 2.2709942e-09 -10.205971 0 1524900 -10.205971 -10.205971 4.8990002e-09 -5.3329527e-10 4.7291323e-09 1.0501164e-08 -10.205971 0 1524988 -10.205971 -10.205971 4.9362473e-11 -7.5597895e-11 1.6251831e-10 6.1167004e-11 -10.205971 0 Loop time of 14.7711 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2059635234 -10.2059713588 -10.2059713588 Force two-norm initial, final = 0.0106733 6.14078e-13 Force max component initial, final = 0.0103804 4.26545e-13 Final line search alpha, max atom move = 1 4.26545e-13 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.449 | 14.449 | 14.449 | 0.0 | 97.82 Neigh | 0.0073352 | 0.0073352 | 0.0073352 | 0.0 | 0.05 Comm | 0.081749 | 0.081749 | 0.081749 | 0.0 | 0.55 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.01 Other | | 0.2312 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 1197.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524988 -10.206126 -10.206126 -0.32494618 0.11907694 -0.055751913 -1.0381636 -10.206126 0 1525000 -10.206127 -10.206127 -0.18846035 -0.36754785 -0.23477874 0.036945531 -10.206127 0 1525100 -10.206128 -10.206128 -0.014866822 -0.014641818 -0.00025653764 -0.02970211 -10.206128 0 1525200 -10.206128 -10.206128 -0.00015858189 0.00021264574 -0.0006806098 -7.7816021e-06 -10.206128 0 1525286 -10.206128 -10.206128 -0.00015329476 -0.00020295275 -0.00020778462 -4.914691e-05 -10.206128 0 Loop time of 4.47237 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2061263302 -10.2061276973 -10.2061276973 Force two-norm initial, final = 0.00289539 7.81332e-07 Force max component initial, final = 0.00272477 5.45346e-07 Final line search alpha, max atom move = 1 5.45346e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3775 | 4.3775 | 4.3775 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.55 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Other | | 0.06981 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 1197.23 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525286 -10.207012 -10.207012 -1.8587126 0.61146147 -0.27030816 -5.9172912 -10.207012 0 1525300 -10.207026 -10.207026 0.11789745 0.046559469 0.20128688 0.10584598 -10.207026 0 1525400 -10.207029 -10.207029 0.042244195 0.1208156 0.083260764 -0.077343775 -10.207029 0 1525500 -10.207029 -10.207029 0.0046266566 0.010072363 0.0035041366 0.00030347029 -10.207029 0 1525600 -10.207029 -10.207029 9.5817972e-05 -8.4186211e-05 0.00033034942 4.1290708e-05 -10.207029 0 1525645 -10.207029 -10.207029 3.7559568e-05 3.9049499e-05 3.9438983e-05 3.4190223e-05 -10.207029 0 Loop time of 5.40328 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2070119384 -10.2070288917 -10.2070288917 Force two-norm initial, final = 0.0159536 3.52871e-07 Force max component initial, final = 0.0155303 1.03502e-07 Final line search alpha, max atom move = 0.5 5.17511e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.285 | 5.285 | 5.285 | 0.0 | 97.81 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.07 Comm | 0.029935 | 0.029935 | 0.029935 | 0.0 | 0.55 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Other | | 0.08406 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525645 -10.208632 -10.208632 -3.3421564 1.0719602 -0.43887491 -10.659555 -10.208632 0 1525700 -10.208684 -10.208684 -0.67875165 -0.61275573 -1.4059445 -0.017554675 -10.208684 0 1525800 -10.208686 -10.208686 0.1835803 0.10495945 0.40561578 0.040165664 -10.208686 0 1525900 -10.208686 -10.208686 0.080505828 0.037215044 0.036210168 0.16809227 -10.208686 0 1526000 -10.208686 -10.208686 0.066546404 0.05812796 0.054163012 0.08734824 -10.208686 0 1526100 -10.208686 -10.208686 0.017402715 0.0179561 0.014650986 0.019601059 -10.208686 0 1526200 -10.208686 -10.208686 -0.00052884966 -0.0047602431 0.0067637981 -0.003590104 -10.208686 0 1526300 -10.208686 -10.208686 -0.00059368088 -0.00072925683 -0.00059128954 -0.00046049627 -10.208686 0 1526351 -10.208686 -10.208686 -1.8041037e-08 -2.1908464e-07 -8.3175479e-07 9.9671631e-07 -10.208686 0 Loop time of 10.611 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2086322762 -10.2086864082 -10.2086864082 Force two-norm initial, final = 0.0287071 5.99922e-08 Force max component initial, final = 0.0279743 1.17208e-08 Final line search alpha, max atom move = 0.5 5.86039e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.374 | 10.374 | 10.374 | 0.0 | 97.77 Neigh | 0.011048 | 0.011048 | 0.011048 | 0.0 | 0.10 Comm | 0.059365 | 0.059365 | 0.059365 | 0.0 | 0.56 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138910 ave 138910 max 138910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138910 Ave neighs/atom = 1197.5 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 : 1526351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526351 -10.211006 -10.211006 -4.8198743 1.4750996 -0.65147899 -15.283243 -10.211006 0 1526400 -10.211113 -10.211113 0.61783072 0.56413474 0.93581469 0.35354274 -10.211113 0 1526500 -10.211116 -10.211116 0.084920397 0.021542461 -0.11433242 0.34755115 -10.211116 0 1526600 -10.211116 -10.211116 -0.067814069 -0.041244646 -0.23335077 0.071153208 -10.211116 0 1526700 -10.211117 -10.211117 -0.068320337 -0.091289472 0.14862764 -0.26229918 -10.211117 0 1526800 -10.211119 -10.211119 0.0097754078 0.0059051821 0.014253728 0.0091673136 -10.211119 0 1526900 -10.211119 -10.211119 -0.0010360223 -7.7589361e-05 -0.0019273881 -0.0011030894 -10.211119 0 1527000 -10.211119 -10.211119 6.1063152e-05 7.5369787e-06 5.1725644e-05 0.00012392683 -10.211119 0 1527100 -10.211119 -10.211119 2.9275e-05 4.608171e-05 1.0492559e-05 3.125073e-05 -10.211119 0 1527200 -10.211119 -10.211119 1.3056507e-06 1.8721044e-06 2.6373596e-06 -5.9251187e-07 -10.211119 0 1527300 -10.211119 -10.211119 -1.23538e-08 -1.9869818e-06 7.7249342e-06 -5.7750138e-06 -10.211119 0 1527400 -10.211119 -10.211119 -2.34362e-07 -3.5984332e-09 -4.1420499e-07 -2.8528257e-07 -10.211119 0 1527408 -10.211119 -10.211119 -1.2411495e-10 1.0711831e-10 8.5488952e-10 -1.3343527e-09 -10.211119 0 Loop time of 15.9065 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2110059363 -10.2111186326 -10.2111186326 Force two-norm initial, final = 0.0411403 2.90323e-10 Force max component initial, final = 0.0401022 7.03974e-11 Final line search alpha, max atom move = 0.5 3.51987e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 97.79 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 0.09 Comm | 0.088216 | 0.088216 | 0.088216 | 0.0 | 0.55 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.01 Other | | 0.2471 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138985 ave 138985 max 138985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138985 Ave neighs/atom = 1198.15 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527408 -10.214156 -10.214156 -6.2684392 1.7857851 -0.80368697 -19.787416 -10.214156 0 1527500 -10.214348 -10.214348 0.03109244 0.25851266 -0.22833825 0.063102903 -10.214348 0 1527600 -10.214348 -10.214348 0.065027331 0.01925847 0.15246987 0.023353653 -10.214348 0 1527700 -10.214348 -10.214348 0.059290296 0.044740113 0.1562857 -0.023154921 -10.214348 0 1527800 -10.214348 -10.214348 -0.025583836 -0.066886045 0.064121664 -0.073987128 -10.214348 0 1527900 -10.214348 -10.214348 -0.00096740684 0.00041566553 -0.0030298167 -0.0002880694 -10.214348 0 1528000 -10.214348 -10.214348 -0.00012801399 -0.00033614094 0.0002196432 -0.00026754424 -10.214348 0 1528100 -10.214348 -10.214348 -9.7230835e-07 -1.1479252e-06 -3.6131647e-07 -1.4076834e-06 -10.214348 0 1528118 -10.214348 -10.214348 -2.2922404e-10 -3.0815909e-07 -3.2518784e-07 6.3265926e-07 -10.214348 0 Loop time of 10.7063 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2141564006 -10.2143484299 -10.2143484299 Force two-norm initial, final = 0.053226 5.35828e-09 Force max component initial, final = 0.0519091 1.65968e-09 Final line search alpha, max atom move = 0.5 8.29841e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 97.52 Neigh | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.34 Comm | 0.060554 | 0.060554 | 0.060554 | 0.0 | 0.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.01 Other | | 0.1671 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 1528118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528118 -10.218103 -10.218103 -7.6836927 1.9767673 -0.97553947 -24.052306 -10.218103 0 1528200 -10.218386 -10.218386 -0.18578243 0.46902641 -0.47512857 -0.55124513 -10.218386 0 1528300 -10.218392 -10.218392 -0.067865779 0.26262979 -0.058830839 -0.40739629 -10.218392 0 1528400 -10.218393 -10.218393 0.14384915 0.28064339 0.077717813 0.073186232 -10.218393 0 1528500 -10.218393 -10.218393 0.15689874 0.1575289 0.14026498 0.17290234 -10.218393 0 1528600 -10.218393 -10.218393 -0.0027510092 -0.0051122492 -0.0048275647 0.0016867865 -10.218393 0 1528700 -10.218393 -10.218393 -0.00029458167 -0.00022203561 0.00065132741 -0.0013130368 -10.218393 0 1528800 -10.218393 -10.218393 0.00032312342 5.1254633e-05 0.00032233324 0.00059578238 -10.218393 0 1528839 -10.218393 -10.218393 -5.2582869e-07 -1.28466e-05 -1.6715889e-05 2.7985002e-05 -10.218393 0 Loop time of 10.8657 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2181029414 -10.2183932396 -10.2183932396 Force two-norm initial, final = 0.0646569 1.46741e-07 Force max component initial, final = 0.0630788 7.3393e-08 Final line search alpha, max atom move = 0.5 3.66965e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 97.50 Neigh | 0.040227 | 0.040227 | 0.040227 | 0.0 | 0.37 Comm | 0.061397 | 0.061397 | 0.061397 | 0.0 | 0.57 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Other | | 0.1695 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 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 : 1528839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528839 -10.22285 -10.22285 -9.0432707 2.0190326 -1.1123326 -28.036512 -10.22285 0 1528900 -10.223244 -10.223244 0.35794817 -0.72059657 -2.6491696 4.4436107 -10.223244 0 1529000 -10.223253 -10.223253 -0.00045267605 0.079628576 0.12590075 -0.20688736 -10.223253 0 1529100 -10.223253 -10.223253 0.0029787284 0.0050908809 0.0040981635 -0.00025285929 -10.223253 0 1529200 -10.223253 -10.223253 0.0025081062 -0.0015900792 0.0081791989 0.00093519887 -10.223253 0 1529300 -10.223253 -10.223253 0.0012066187 0.001266074 0.0013431455 0.0010106365 -10.223253 0 1529400 -10.223253 -10.223253 4.5030606e-06 0.00024419037 0.00021637468 -0.00044705586 -10.223253 0 1529500 -10.223253 -10.223253 -0.00012488339 -0.00011865799 -0.00011159251 -0.00014439966 -10.223253 0 1529545 -10.223253 -10.223253 1.7314119e-08 2.2170368e-06 -2.236989e-06 7.1894525e-08 -10.223253 0 Loop time of 10.6545 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2228496625 -10.223252578 -10.223252578 Force two-norm initial, final = 0.0753072 4.75151e-08 Force max component initial, final = 0.0735012 1.02732e-08 Final line search alpha, max atom move = 0.5 5.13662e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 97.34 Neigh | 0.055087 | 0.055087 | 0.055087 | 0.0 | 0.52 Comm | 0.061429 | 0.061429 | 0.061429 | 0.0 | 0.58 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.01 Other | | 0.1659 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139113 ave 139113 max 139113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139113 Ave neighs/atom = 1199.25 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 : 1529545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529545 -10.228362 -10.228362 -10.262036 1.9198159 -1.2081455 -31.497779 -10.228362 0 1529600 -10.228864 -10.228864 0.36313319 0.15331007 0.5099579 0.42613161 -10.228864 0 1529700 -10.228878 -10.228878 -0.079908219 -0.040220255 0.0072197717 -0.20672417 -10.228878 0 1529800 -10.22888 -10.22888 0.010090819 0.053474378 0.096570947 -0.11977287 -10.22888 0 1529900 -10.228881 -10.228881 -0.1190088 0.038553377 -0.19552967 -0.2000501 -10.228881 0 1530000 -10.228882 -10.228882 0.010620089 0.017971526 -0.0026373651 0.016526105 -10.228882 0 1530100 -10.228882 -10.228882 -0.0027785226 0.0023651723 0.0061408594 -0.0168416 -10.228882 0 1530200 -10.228882 -10.228882 -0.0017022471 0.0046357158 -0.0023374941 -0.0074049631 -10.228882 0 1530300 -10.228882 -10.228882 -8.3875631e-05 0.00086420016 0.0010271208 -0.0021429478 -10.228882 0 1530390 -10.228882 -10.228882 8.8115118e-05 -0.00038914102 0.00010841199 0.00054507438 -10.228882 0 Loop time of 12.7516 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.228362329 -10.2288818255 -10.2288818255 Force two-norm initial, final = 0.0845398 1.93203e-06 Force max component initial, final = 0.0825409 1.42842e-06 Final line search alpha, max atom move = 1 1.42842e-06 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 97.47 Neigh | 0.051318 | 0.051318 | 0.051318 | 0.0 | 0.40 Comm | 0.072831 | 0.072831 | 0.072831 | 0.0 | 0.57 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.1973 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138886 ave 138886 max 138886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138886 Ave neighs/atom = 1197.29 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 : 1530390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530390 -10.234531 -10.234531 -11.181548 1.6284646 -1.1827305 -33.990378 -10.234531 0 1530400 -10.23501 -10.23501 -10.278089 -2.1431143 -1.6612231 -27.029929 -10.23501 0 1530500 -10.23515 -10.23515 -0.018661281 -0.47150468 0.18212966 0.23339117 -10.23515 0 1530600 -10.235151 -10.235151 0.013455209 -0.0017775397 0.0082324324 0.033910733 -10.235151 0 1530700 -10.235151 -10.235151 -0.0046070304 -0.00030230885 -0.0046683068 -0.0088504756 -10.235151 0 1530800 -10.235151 -10.235151 -0.00053867745 -0.0004927461 -0.00034870944 -0.00077457682 -10.235151 0 1530900 -10.235151 -10.235151 0.00015214383 -0.00018629573 -2.5569709e-05 0.00066829693 -10.235151 0 1531000 -10.235151 -10.235151 2.6632543e-06 2.1065902e-05 -1.7299192e-06 -1.134622e-05 -10.235151 0 1531100 -10.235151 -10.235151 2.6106847e-09 -3.9428989e-07 6.3684032e-08 3.3843791e-07 -10.235151 0 1531106 -10.235151 -10.235151 -1.1255276e-09 -1.2001874e-08 2.1714858e-08 -1.3089567e-08 -10.235151 0 Loop time of 10.808 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.234531294 -10.2351506314 -10.2351506314 Force two-norm initial, final = 0.091164 1.28626e-09 Force max component initial, final = 0.0890313 2.89e-10 Final line search alpha, max atom move = 0.5 1.445e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 97.28 Neigh | 0.063231 | 0.063231 | 0.063231 | 0.0 | 0.59 Comm | 0.063158 | 0.063158 | 0.063158 | 0.0 | 0.58 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.167 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138980 ave 138980 max 138980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138980 Ave neighs/atom = 1198.1 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 : 1531106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531106 -10.241111 -10.241111 -11.669901 1.0287637 -1.0347324 -35.003736 -10.241111 0 1531200 -10.241762 -10.241762 -1.7313018 -0.79139124 -2.2561277 -2.1463864 -10.241762 0 1531300 -10.241776 -10.241776 0.26160432 0.39696518 0.36299559 0.024852175 -10.241776 0 1531400 -10.241777 -10.241777 0.26969873 0.16588053 0.2104424 0.43277326 -10.241777 0 1531500 -10.241779 -10.241779 -0.023718648 -0.072549237 0.011565707 -0.010172413 -10.241779 0 1531600 -10.241779 -10.241779 0.0096283679 0.0078623155 0.00072965336 0.020293135 -10.241779 0 1531700 -10.241779 -10.241779 0.0024634927 0.0074229993 0.0024657204 -0.0024982415 -10.241779 0 1531800 -10.241779 -10.241779 0.0017050465 -0.0029489746 0.0009788229 0.0070852911 -10.241779 0 1531900 -10.241779 -10.241779 -5.313839e-06 -0.0011667887 -0.00062357896 0.0017744262 -10.241779 0 1532000 -10.241779 -10.241779 -1.9711615e-05 1.1672783e-05 -2.1950425e-05 -4.8857201e-05 -10.241779 0 1532100 -10.241779 -10.241779 7.1728427e-07 5.2251688e-07 1.018237e-06 6.1109897e-07 -10.241779 0 1532148 -10.241779 -10.241779 4.0304823e-08 4.8989342e-08 2.4071775e-08 4.7853352e-08 -10.241779 0 Loop time of 15.7015 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 = -10.2411105489 -10.2417793182 -10.2417793182 Force two-norm initial, final = 0.0938076 2.22799e-10 Force max component initial, final = 0.0916399 1.28174e-10 Final line search alpha, max atom move = 1 1.28174e-10 Iterations, force evaluations = 1042 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 97.53 Neigh | 0.052908 | 0.052908 | 0.052908 | 0.0 | 0.34 Comm | 0.088694 | 0.088694 | 0.088694 | 0.0 | 0.56 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.01 Other | | 0.2443 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139047 ave 139047 max 139047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139047 Ave neighs/atom = 1198.68 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 : 1532148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532148 -10.247642 -10.247642 -11.363165 0.157603 -0.63691332 -33.610184 -10.247642 0 1532200 -10.248247 -10.248247 2.595188 -1.2355059 3.2225173 5.7985527 -10.248247 0 1532300 -10.248266 -10.248266 0.031880809 0.032818278 0.11664894 -0.053824791 -10.248266 0 1532400 -10.248266 -10.248266 0.010719425 0.0060432998 0.0088813195 0.017233655 -10.248266 0 1532500 -10.248267 -10.248267 0.001269614 0.0001329268 0.00075106191 0.0029248533 -10.248267 0 1532600 -10.248267 -10.248267 0.0045723255 0.0068581358 0.0050583184 0.0018005222 -10.248267 0 1532700 -10.248267 -10.248267 0.00051131348 -0.0049641507 8.5353147e-05 0.006412738 -10.248267 0 1532800 -10.248267 -10.248267 -0.0041602426 -0.0035369306 -0.0044637074 -0.0044800899 -10.248267 0 1532900 -10.248267 -10.248267 -4.8694387e-05 0.00013437664 -0.00012125968 -0.00015920012 -10.248267 0 1533000 -10.248267 -10.248267 -0.00014929684 -0.0002120205 0.00042797404 -0.00066384404 -10.248267 0 1533100 -10.248267 -10.248267 4.8256457e-06 9.9690189e-06 2.237999e-06 2.2699194e-06 -10.248267 0 1533200 -10.248267 -10.248267 -3.175915e-08 -1.1519582e-06 3.140007e-07 7.4268005e-07 -10.248267 0 1533205 -10.248267 -10.248267 -8.573058e-10 -1.5195493e-09 9.2008465e-10 -1.9724528e-09 -10.248267 0 Loop time of 15.918 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2476424653 -10.2482665061 -10.2482665061 Force two-norm initial, final = 0.0900224 6.51678e-10 Force max component initial, final = 0.0879474 1.20051e-10 Final line search alpha, max atom move = 0.5 6.00257e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.532 | 15.532 | 15.532 | 0.0 | 97.58 Neigh | 0.047734 | 0.047734 | 0.047734 | 0.0 | 0.30 Comm | 0.08985 | 0.08985 | 0.08985 | 0.0 | 0.56 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.01 Other | | 0.2469 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139242 ave 139242 max 139242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139242 Ave neighs/atom = 1200.36 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 : 1533205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533205 -10.253397 -10.253397 -9.8357111 -0.97312896 0.11645827 -28.650463 -10.253397 0 1533300 -10.253852 -10.253852 0.071875639 -0.18437705 0.33944056 0.060563405 -10.253852 0 1533400 -10.253854 -10.253854 -0.13392771 -0.2487299 -0.11279734 -0.040255875 -10.253854 0 1533500 -10.253854 -10.253854 0.0086420893 -0.18427084 0.2033345 0.0068626067 -10.253854 0 1533600 -10.253854 -10.253854 0.0093485565 -0.052022629 0.043848743 0.036219556 -10.253854 0 1533700 -10.253854 -10.253854 -0.0032804673 -0.0095381697 -0.0081858345 0.0078826023 -10.253854 0 1533800 -10.253854 -10.253854 -0.00091945129 0.0023782958 -0.0008852341 -0.0042514156 -10.253854 0 1533900 -10.253854 -10.253854 -0.00067344944 -0.0036153085 0.00047343921 0.001121521 -10.253854 0 1534000 -10.253854 -10.253854 0.00025964687 0.00036252712 0.00030714835 0.00010926513 -10.253854 0 1534100 -10.253854 -10.253854 4.6268917e-06 2.9886689e-05 5.8601621e-06 -2.1866176e-05 -10.253854 0 1534200 -10.253854 -10.253854 1.3760695e-06 2.2198887e-06 1.8805872e-06 2.773242e-08 -10.253854 0 1534268 -10.253854 -10.253854 -5.3008378e-10 -1.0148138e-09 -4.1288234e-10 -1.6255517e-10 -10.253854 0 Loop time of 16.0009 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2533965376 -10.2538538736 -10.2538538736 Force two-norm initial, final = 0.0767904 9.59562e-11 Force max component initial, final = 0.074934 1.99096e-11 Final line search alpha, max atom move = 0.5 9.95482e-12 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.613 | 15.613 | 15.613 | 0.0 | 97.58 Neigh | 0.047424 | 0.047424 | 0.047424 | 0.0 | 0.30 Comm | 0.090303 | 0.090303 | 0.090303 | 0.0 | 0.56 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2488 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139308 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 1200.93 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 : 1534268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534268 -10.257429 -10.257429 -6.8387279 -2.2527482 1.2805179 -19.543953 -10.257429 0 1534300 -10.257622 -10.257622 0.042641158 0.054021174 -0.45643497 0.53033727 -10.257622 0 1534400 -10.257637 -10.257637 0.017545108 -0.5152782 0.56719852 0.00071500153 -10.257637 0 1534500 -10.257641 -10.257641 -0.15786661 -0.28808829 0.16531836 -0.3508299 -10.257641 0 1534600 -10.257642 -10.257642 0.013112951 -0.25062976 0.22483538 0.065133227 -10.257642 0 1534700 -10.257643 -10.257643 -0.010767741 -0.025568044 -0.032960175 0.026224997 -10.257643 0 1534800 -10.257643 -10.257643 -0.0093548141 -0.02817706 -0.025505313 0.025617931 -10.257643 0 1534900 -10.257643 -10.257643 -0.0068247611 -0.018888288 -0.0085135151 0.0069275196 -10.257643 0 1535000 -10.257643 -10.257643 -0.0020609033 -0.0010386343 -0.0028929845 -0.002251091 -10.257643 0 1535100 -10.257643 -10.257643 0.0013736224 0.0028049709 -2.4234951e-05 0.0013401313 -10.257643 0 1535200 -10.257643 -10.257643 -0.0003134979 0.00010376891 -0.00053096839 -0.00051329421 -10.257643 0 1535300 -10.257643 -10.257643 1.4369982e-05 2.0046061e-05 8.4472592e-06 1.4616627e-05 -10.257643 0 1535326 -10.257643 -10.257643 -1.1739085e-07 -3.5642823e-08 -3.7389962e-07 5.7369882e-08 -10.257643 0 Loop time of 15.9051 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574294166 -10.2576433213 -10.2576433213 Force two-norm initial, final = 0.0528212 3.02894e-08 Force max component initial, final = 0.0510965 6.88985e-09 Final line search alpha, max atom move = 0.5 3.44492e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.538 | 15.538 | 15.538 | 0.0 | 97.69 Neigh | 0.029233 | 0.029233 | 0.029233 | 0.0 | 0.18 Comm | 0.088963 | 0.088963 | 0.088963 | 0.0 | 0.56 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.2474 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 1535326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535326 -10.258909 -10.258909 -2.4715924 -3.4547374 2.7281371 -6.6881769 -10.258909 0 1535400 -10.25894 -10.25894 -0.10195854 -0.13333434 -0.24746689 0.074925614 -10.25894 0 1535500 -10.258941 -10.258941 -0.036152553 -0.16633742 0.091896518 -0.034016761 -10.258941 0 1535600 -10.258941 -10.258941 -0.11869486 -0.1109449 -0.16549014 -0.079649537 -10.258941 0 1535700 -10.258942 -10.258942 0.013354724 0.0060325746 0.0048137507 0.029217848 -10.258942 0 1535800 -10.258942 -10.258942 -0.0035550529 0.029001464 -0.04202839 0.0023617666 -10.258942 0 1535900 -10.258942 -10.258942 0.00011591999 -0.0010293428 -0.00060094677 0.0019780495 -10.258942 0 1535979 -10.258942 -10.258942 -8.7447566e-05 -0.0005270327 0.00050929533 -0.00024460532 -10.258942 0 Loop time of 9.81222 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2589089223 -10.2589415674 -10.2589415674 Force two-norm initial, final = 0.0214229 2.20085e-06 Force max component initial, final = 0.0174813 1.37749e-06 Final line search alpha, max atom move = 1 1.37749e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.597 | 9.597 | 9.597 | 0.0 | 97.81 Neigh | 0.0074458 | 0.0074458 | 0.0074458 | 0.0 | 0.08 Comm | 0.054532 | 0.054532 | 0.054532 | 0.0 | 0.56 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.01 Other | | 0.1524 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 1202.07 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535979 -10.257615 -10.257615 2.3777895 -4.373803 4.1560604 7.3511111 -10.257615 0 1536000 -10.257645 -10.257645 0.25551559 -0.0057699087 0.728622 0.043694672 -10.257645 0 1536100 -10.257649 -10.257649 0.24795157 0.088930109 -0.0013800557 0.65630466 -10.257649 0 1536200 -10.257651 -10.257651 0.017878094 0.068425257 0.0082190981 -0.023010072 -10.257651 0 1536300 -10.257651 -10.257651 0.015902558 0.006669259 0.057010705 -0.015972289 -10.257651 0 1536400 -10.257651 -10.257651 0.011056769 0.0083497711 0.0032021075 0.021618428 -10.257651 0 1536500 -10.257651 -10.257651 -0.00025263836 -0.00042403228 0.0008038063 -0.0011376891 -10.257651 0 1536600 -10.257651 -10.257651 4.5544274e-05 2.8712151e-05 3.5871804e-05 7.2048866e-05 -10.257651 0 1536685 -10.257651 -10.257651 1.2061348e-09 1.1385237e-08 -1.8531753e-08 1.0764921e-08 -10.257651 0 Loop time of 10.6294 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576149208 -10.2576507223 -10.2576507223 Force two-norm initial, final = 0.0253357 2.42809e-09 Force max component initial, final = 0.0192124 5.44426e-10 Final line search alpha, max atom move = 0.5 2.72213e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 97.78 Neigh | 0.011057 | 0.011057 | 0.011057 | 0.0 | 0.10 Comm | 0.059011 | 0.059011 | 0.059011 | 0.0 | 0.56 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139468 ave 139468 max 139468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139468 Ave neighs/atom = 1202.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536685 -10.254137 -10.254137 6.5163111 -4.8768953 5.1367855 19.289043 -10.254137 0 1536700 -10.254292 -10.254292 -6.832373 -7.4927474 -7.7052126 -5.2991589 -10.254292 0 1536800 -10.25432 -10.25432 -0.02399608 -0.0046148018 -0.037702065 -0.029671372 -10.25432 0 1536900 -10.25432 -10.25432 -0.0097170282 -0.0088828489 -0.0037371014 -0.016531134 -10.25432 0 1537000 -10.25432 -10.25432 -0.013815839 -0.014133645 -0.035083705 0.007769833 -10.25432 0 1537100 -10.25432 -10.25432 0.015406615 0.016742585 -0.0021355479 0.031612809 -10.25432 0 1537200 -10.25432 -10.25432 -0.0010572525 -0.0028597603 0.00047662953 -0.00078862678 -10.25432 0 1537217 -10.25432 -10.25432 -4.3939587e-07 -2.1178317e-05 -4.7480987e-06 2.4608228e-05 -10.25432 0 Loop time of 8.00791 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2541368499 -10.2543200801 -10.2543200801 Force two-norm initial, final = 0.0549183 3.08366e-07 Force max component initial, final = 0.0504168 6.43157e-08 Final line search alpha, max atom move = 0.5 3.21578e-08 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8207 | 7.8207 | 7.8207 | 0.0 | 97.66 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.23 Comm | 0.044656 | 0.044656 | 0.044656 | 0.0 | 0.56 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.01 Other | | 0.1233 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139278 ave 139278 max 139278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139278 Ave neighs/atom = 1200.67 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 : 1537217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537217 -10.249475 -10.249475 9.103068 -4.9853635 5.52511 26.769457 -10.249475 0 1537300 -10.249806 -10.249806 -0.85749399 -0.27389682 -1.4646586 -0.83392657 -10.249806 0 1537400 -10.249808 -10.249808 0.038291569 0.00045770105 -0.027382535 0.14179954 -10.249808 0 1537500 -10.249808 -10.249808 -0.027393752 -0.00095096337 -0.020492017 -0.060738274 -10.249808 0 1537600 -10.249808 -10.249808 -0.0040074465 -0.019211916 -0.048216131 0.055405708 -10.249808 0 1537700 -10.249808 -10.249808 0.008599857 0.0022307683 -0.002418769 0.025987572 -10.249808 0 1537800 -10.249808 -10.249808 0.0038591495 0.0025436245 0.0025587068 0.0064751173 -10.249808 0 1537900 -10.249808 -10.249808 0.00086786916 0.0007070509 0.00087993606 0.0010166205 -10.249808 0 1537923 -10.249808 -10.249808 -1.6658276e-06 1.0805167e-06 -6.7804524e-06 7.02453e-07 -10.249808 0 Loop time of 10.6544 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2494752692 -10.249807677 -10.249807677 Force two-norm initial, final = 0.0743081 6.7471e-07 Force max component initial, final = 0.0699841 1.91557e-07 Final line search alpha, max atom move = 0.5 9.57787e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 97.71 Neigh | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.17 Comm | 0.059279 | 0.059279 | 0.059279 | 0.0 | 0.56 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139194 ave 139194 max 139194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139194 Ave neighs/atom = 1199.95 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 : 1537923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537923 -10.253399 -10.253399 -6.966451 -1.3883159 0.32889298 -19.83993 -10.253399 0 1538000 -10.253608 -10.253608 0.035080175 0.093923331 -0.049567946 0.06088514 -10.253608 0 1538100 -10.253609 -10.253609 -0.085061879 -0.091219199 -0.087044914 -0.076921524 -10.253609 0 1538200 -10.253609 -10.253609 -0.0053952089 -0.0057962739 -0.0040926116 -0.0062967412 -10.253609 0 1538278 -10.253609 -10.253609 -1.7962961e-06 -2.5797363e-06 -3.2251609e-07 -2.486636e-06 -10.253609 0 Loop time of 5.37124 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2533990071 -10.253609095 -10.253609095 Force two-norm initial, final = 0.0532726 2.18065e-07 Force max component initial, final = 0.0518841 3.75486e-08 Final line search alpha, max atom move = 0.5 1.87743e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2309 | 5.2309 | 5.2309 | 0.0 | 97.39 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 0.48 Comm | 0.030823 | 0.030823 | 0.030823 | 0.0 | 0.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Other | | 0.08321 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139490 ave 139490 max 139490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139490 Ave neighs/atom = 1202.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538278 -10.248654 -10.248654 9.3447309 -5.4337938 6.1633764 27.30461 -10.248654 0 1538300 -10.248961 -10.248961 -0.50203738 1.2952305 -1.2917411 -1.5096015 -10.248961 0 1538400 -10.248997 -10.248997 -0.052233449 -0.022457276 -0.098495614 -0.035747457 -10.248997 0 1538500 -10.248997 -10.248997 -0.016381402 0.076620974 -0.078960571 -0.046804608 -10.248997 0 1538600 -10.248998 -10.248998 -0.034987124 -0.028127538 -0.013427942 -0.063405892 -10.248998 0 1538700 -10.248998 -10.248998 0.080059867 0.088821787 0.098432671 0.052925143 -10.248998 0 1538800 -10.248998 -10.248998 0.0053745644 0.0016310474 0.011242468 0.0032501774 -10.248998 0 1538900 -10.248998 -10.248998 -0.0016736609 -0.0060815305 0.0031250384 -0.0020644906 -10.248998 0 1539000 -10.248998 -10.248998 -0.00061181549 -0.00061182172 -0.00086210996 -0.00036151478 -10.248998 0 1539100 -10.248998 -10.248998 -2.0400247e-05 -4.4591152e-05 -9.0050193e-05 7.3440603e-05 -10.248998 0 1539200 -10.248998 -10.248998 -4.3253159e-09 -7.8445498e-08 -5.3580352e-09 7.0827585e-08 -10.248998 0 1539281 -10.248998 -10.248998 -7.0517699e-10 3.1431832e-11 -1.8510084e-09 -2.959544e-10 -10.248998 0 Loop time of 15.1379 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2486540931 -10.2489977601 -10.2489977601 Force two-norm initial, final = 0.076238 8.89576e-12 Force max component initial, final = 0.0713862 4.84045e-12 Final line search alpha, max atom move = 1 4.84045e-12 Iterations, force evaluations = 1003 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 97.69 Neigh | 0.030249 | 0.030249 | 0.030249 | 0.0 | 0.20 Comm | 0.084355 | 0.084355 | 0.084355 | 0.0 | 0.56 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.2339 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139458 ave 139458 max 139458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139458 Ave neighs/atom = 1202.22 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 : 1539281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539281 -10.244052 -10.244052 9.4780957 -4.8586018 5.5969009 27.695988 -10.244052 0 1539300 -10.244353 -10.244353 2.9316054 7.147778 4.9664805 -3.3194422 -10.244353 0 1539400 -10.244391 -10.244391 0.41320301 0.94221107 0.18228905 0.11510892 -10.244391 0 1539500 -10.244395 -10.244395 -0.088124607 -0.37600937 0.14472202 -0.033086466 -10.244395 0 1539600 -10.244396 -10.244396 -0.13583315 -0.12333716 0.16066081 -0.4448231 -10.244396 0 1539700 -10.244398 -10.244398 -0.038292335 0.061984558 -0.055174652 -0.12168691 -10.244398 0 1539800 -10.244398 -10.244398 -0.0031784532 -0.00050311601 3.4466888e-05 -0.0090667105 -10.244398 0 1539900 -10.244398 -10.244398 -0.0079598372 -0.013835178 -0.0036836405 -0.0063606929 -10.244398 0 1540000 -10.244398 -10.244398 -0.00043005159 -0.0019712193 -0.0053517043 0.0060327688 -10.244398 0 1540100 -10.244398 -10.244398 -1.247804e-05 -1.1620221e-05 1.6337234e-06 -2.7447622e-05 -10.244398 0 1540200 -10.244398 -10.244398 1.0711209e-07 1.3297156e-07 3.4424999e-07 -1.5588527e-07 -10.244398 0 1540300 -10.244398 -10.244398 6.4497428e-11 -7.7558499e-10 -1.2906163e-09 2.2596935e-09 -10.244398 0 1540319 -10.244398 -10.244398 2.1699436e-10 3.4927879e-10 2.0626026e-10 9.5444023e-11 -10.244398 0 Loop time of 15.6517 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2440522512 -10.2443979152 -10.2443979152 Force two-norm initial, final = 0.0766699 1.4003e-12 Force max component initial, final = 0.0724327 9.13876e-13 Final line search alpha, max atom move = 1 9.13876e-13 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.299 | 15.299 | 15.299 | 0.0 | 97.74 Neigh | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.14 Comm | 0.087011 | 0.087011 | 0.087011 | 0.0 | 0.56 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.2428 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139298 ave 139298 max 139298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139298 Ave neighs/atom = 1200.84 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 : 1540319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540319 -10.239932 -10.239932 8.6263802 -4.1777094 4.7261248 25.330725 -10.239932 0 1540400 -10.240217 -10.240217 0.95805861 0.31871745 1.2863277 1.2691306 -10.240217 0 1540500 -10.24022 -10.24022 0.003764352 0.18844506 -0.059971407 -0.1171806 -10.24022 0 1540600 -10.24022 -10.24022 0.017638364 0.0052002587 0.065352952 -0.017638119 -10.24022 0 1540700 -10.24022 -10.24022 -0.031548539 -0.041834644 -0.030220628 -0.022590344 -10.24022 0 1540800 -10.24022 -10.24022 -0.0080799551 -0.011594559 -0.0048730039 -0.0077723028 -10.24022 0 1540900 -10.24022 -10.24022 -0.019075128 -0.01249747 -0.023981531 -0.020746382 -10.24022 0 1541000 -10.24022 -10.24022 -0.00049259159 -0.0001556442 -0.00046667456 -0.00085545602 -10.24022 0 1541044 -10.24022 -10.24022 -0.00042462722 -0.00037914396 -0.00042898847 -0.00046574923 -10.24022 0 Loop time of 10.9159 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2399321833 -10.2402203539 -10.2402203539 Force two-norm initial, final = 0.069823 2.04659e-06 Force max component initial, final = 0.0662689 1.21842e-06 Final line search alpha, max atom move = 1 1.21842e-06 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 97.65 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.24 Comm | 0.060838 | 0.060838 | 0.060838 | 0.0 | 0.56 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.1694 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139206 ave 139206 max 139206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139206 Ave neighs/atom = 1200.05 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 : 1541044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541044 -10.236488 -10.236488 7.2918793 -3.3986925 3.7907936 21.483537 -10.236488 0 1541100 -10.23669 -10.23669 -0.22116267 0.53633048 -0.48521171 -0.71460677 -10.23669 0 1541200 -10.236693 -10.236693 0.10522114 0.028008271 0.2386996 0.048955549 -10.236693 0 1541300 -10.236694 -10.236694 -0.11234832 -0.28407181 -0.20165739 0.14868425 -10.236694 0 1541400 -10.236695 -10.236695 -0.018515461 -0.35151375 -0.11371746 0.40968483 -10.236695 0 1541500 -10.236696 -10.236696 -0.0086839431 0.020894779 -0.026299818 -0.020646789 -10.236696 0 1541600 -10.236696 -10.236696 -0.0006416307 -0.00071395299 -0.0012176415 6.7023591e-06 -10.236696 0 1541700 -10.236696 -10.236696 -9.5353891e-06 -1.9296358e-05 -1.2517268e-05 3.2074593e-06 -10.236696 0 1541750 -10.236696 -10.236696 -9.2985736e-10 1.9929593e-08 -2.7517133e-08 4.7979679e-09 -10.236696 0 Loop time of 10.6484 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2364881177 -10.2366957979 -10.2366957979 Force two-norm initial, final = 0.0590594 5.53416e-09 Force max component initial, final = 0.0562216 1.42987e-09 Final line search alpha, max atom move = 0.5 7.14934e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 97.71 Neigh | 0.0182 | 0.0182 | 0.0182 | 0.0 | 0.17 Comm | 0.059412 | 0.059412 | 0.059412 | 0.0 | 0.56 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1656 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139252 ave 139252 max 139252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139252 Ave neighs/atom = 1200.45 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 : 1541750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541750 -10.233813 -10.233813 5.6691911 -2.6425981 2.8490461 16.801125 -10.233813 0 1541800 -10.233932 -10.233932 0.66556373 0.29485922 0.96114709 0.74068489 -10.233932 0 1541900 -10.233939 -10.233939 -0.016671382 -0.29514805 0.44223959 -0.19710569 -10.233939 0 1542000 -10.233941 -10.233941 -0.0827362 -0.26436867 0.097981254 -0.081821179 -10.233941 0 1542100 -10.233941 -10.233941 0.032639886 0.061910368 -0.0098490024 0.045858291 -10.233941 0 1542200 -10.233941 -10.233941 0.0094637858 0.021922477 0.016151612 -0.0096827311 -10.233941 0 1542300 -10.233941 -10.233941 -0.0061323735 -0.0035351114 -0.0053726839 -0.0094893253 -10.233941 0 1542400 -10.233941 -10.233941 -0.00011026092 -0.00034063298 -0.00024570897 0.00025555918 -10.233941 0 1542500 -10.233941 -10.233941 -3.6326977e-05 -0.00028183465 -9.3598908e-05 0.00026645263 -10.233941 0 1542600 -10.233941 -10.233941 3.3405306e-06 3.4300674e-06 3.9644126e-06 2.6271117e-06 -10.233941 0 1542700 -10.233941 -10.233941 -4.6413715e-07 6.3196623e-07 9.3626655e-07 -2.9606442e-06 -10.233941 0 1542800 -10.233941 -10.233941 -8.1953393e-07 -8.1748867e-07 -7.9672085e-07 -8.4439228e-07 -10.233941 0 1542807 -10.233941 -10.233941 9.3239425e-10 9.3569604e-10 -4.6531461e-10 2.3268013e-09 -10.233941 0 Loop time of 15.9225 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2338127084 -10.23394085 -10.23394085 Force two-norm initial, final = 0.0461328 7.40274e-11 Force max component initial, final = 0.0439798 1.31927e-11 Final line search alpha, max atom move = 0.5 6.59636e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.563 | 15.563 | 15.563 | 0.0 | 97.74 Neigh | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.14 Comm | 0.088549 | 0.088549 | 0.088549 | 0.0 | 0.56 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.247 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 1199.72 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 : 1542807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542807 -10.231944 -10.231944 3.9746861 -1.8105628 1.9498048 11.784816 -10.231944 0 1542900 -10.232008 -10.232008 -0.073457203 -0.30305802 -0.405706 0.48839241 -10.232008 0 1543000 -10.232008 -10.232008 0.004383666 -0.093282472 -0.061741666 0.16817514 -10.232008 0 1543100 -10.232008 -10.232008 0.015781523 -0.010856068 -0.0010841673 0.059284804 -10.232008 0 1543200 -10.232008 -10.232008 -0.014256992 -0.032000489 -0.018850741 0.0080802532 -10.232008 0 1543300 -10.232008 -10.232008 -0.0015161316 -0.00053126225 -0.0026197032 -0.0013974294 -10.232008 0 1543400 -10.232008 -10.232008 -0.00162296 -0.0035721669 0.0032201395 -0.0045168525 -10.232008 0 1543489 -10.232008 -10.232008 0.00031471932 -0.00034082779 0.00062572491 0.00065926083 -10.232008 0 Loop time of 10.2674 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2319444848 -10.2320083967 -10.2320083967 Force two-norm initial, final = 0.032323 2.57619e-06 Force max component initial, final = 0.0308554 1.72608e-06 Final line search alpha, max atom move = 1 1.72608e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.031 | 10.031 | 10.031 | 0.0 | 97.69 Neigh | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.18 Comm | 0.057548 | 0.057548 | 0.057548 | 0.0 | 0.56 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.01 Other | | 0.16 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139207 ave 139207 max 139207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139207 Ave neighs/atom = 1200.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543489 -10.230898 -10.230898 2.2204815 -1.0051225 1.0754894 6.5910778 -10.230898 0 1543500 -10.230915 -10.230915 -0.17248056 -0.44422138 0.15272537 -0.22594568 -10.230915 0 1543600 -10.230919 -10.230919 -0.015409802 -0.06867157 0.1027071 -0.080264933 -10.230919 0 1543700 -10.230919 -10.230919 -0.021075759 0.004179884 0.01579854 -0.083205703 -10.230919 0 1543800 -10.230919 -10.230919 -0.0037820832 -0.0015018132 -0.006048764 -0.0037956723 -10.230919 0 1543900 -10.230919 -10.230919 0.00045351149 0.0045160335 -0.0019189282 -0.0012365708 -10.230919 0 1544000 -10.230919 -10.230919 -0.0019388764 -0.000797554 -0.0043597051 -0.00065936998 -10.230919 0 1544100 -10.230919 -10.230919 0.0020304095 0.0030179124 0.00018221359 0.0028911024 -10.230919 0 1544195 -10.230919 -10.230919 -1.107624e-06 1.8048963e-05 -5.1104799e-06 -1.6261355e-05 -10.230919 0 Loop time of 10.6342 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2308979779 -10.2309189599 -10.2309189599 Force two-norm initial, final = 0.0180828 5.17427e-07 Force max component initial, final = 0.0172597 1.467e-07 Final line search alpha, max atom move = 0.5 7.33498e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 97.78 Neigh | 0.011278 | 0.011278 | 0.011278 | 0.0 | 0.11 Comm | 0.058763 | 0.058763 | 0.058763 | 0.0 | 0.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139221 ave 139221 max 139221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139221 Ave neighs/atom = 1200.18 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 : 1544195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544195 -10.230677 -10.230677 0.49669604 -0.20544529 0.24428667 1.4512467 -10.230677 0 1544200 -10.230678 -10.230678 -0.29820886 -0.014619656 -0.34670442 -0.5333025 -10.230678 0 1544300 -10.230679 -10.230679 -0.020582675 -0.011196541 -0.054834111 0.004282626 -10.230679 0 1544400 -10.230679 -10.230679 -0.0036198684 0.043698412 -0.035031272 -0.019526745 -10.230679 0 1544500 -10.230679 -10.230679 0.0034898622 0.0059091336 -0.00022829321 0.0047887462 -10.230679 0 1544600 -10.230679 -10.230679 -0.0061067718 0.0011655937 -0.013654924 -0.0058309854 -10.230679 0 1544700 -10.230679 -10.230679 0.00036048257 0.000502789 -0.00011569936 0.00069435805 -10.230679 0 1544800 -10.230679 -10.230679 -1.7896151e-05 -5.1650424e-05 -2.078011e-05 1.8742081e-05 -10.230679 0 1544900 -10.230679 -10.230679 -1.9102163e-09 -2.3820621e-08 8.1117521e-09 9.9782203e-09 -10.230679 0 1544901 -10.230679 -10.230679 -1.9102163e-09 -2.3820621e-08 8.1117521e-09 9.9782203e-09 -10.230679 0 Loop time of 10.611 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.230676716 -10.2306786591 -10.2306786591 Force two-norm initial, final = 0.00405462 3.87449e-09 Force max component initial, final = 0.00380063 7.91342e-10 Final line search alpha, max atom move = 0.5 3.95671e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058096 | 0.058096 | 0.058096 | 0.0 | 0.55 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.01 Other | | 0.165 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139148 ave 139148 max 139148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139148 Ave neighs/atom = 1199.55 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544901 -10.231281 -10.231281 -1.1838257 0.5707016 -0.56780174 -3.5543769 -10.231281 0 1545000 -10.231288 -10.231288 -0.084286192 -0.038284106 -0.11823468 -0.096339788 -10.231288 0 1545100 -10.231288 -10.231288 0.0039045206 0.0058753418 0.0026456332 0.003192587 -10.231288 0 1545200 -10.231288 -10.231288 0.00053111166 -0.0002722859 0.0006360007 0.0012296202 -10.231288 0 1545300 -10.231288 -10.231288 -0.0002260021 -0.00035129495 -0.00036891347 4.2202109e-05 -10.231288 0 1545400 -10.231288 -10.231288 -2.2736704e-05 1.6146577e-05 -1.8335847e-05 -6.6020843e-05 -10.231288 0 1545411 -10.231288 -10.231288 -9.7805229e-06 -3.5091004e-05 0.00011046079 -0.00010471136 -10.231288 0 Loop time of 7.65418 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2312814376 -10.2312884991 -10.2312884991 Force two-norm initial, final = 0.00978149 4.13351e-07 Force max component initial, final = 0.00930865 2.89276e-07 Final line search alpha, max atom move = 1 2.89276e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4879 | 7.4879 | 7.4879 | 0.0 | 97.83 Neigh | 0.003803 | 0.003803 | 0.003803 | 0.0 | 0.05 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 0.55 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.01 Other | | 0.1197 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139154 ave 139154 max 139154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139154 Ave neighs/atom = 1199.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545411 -10.232711 -10.232711 -2.8007889 1.3550223 -1.359123 -8.398266 -10.232711 0 1545500 -10.232745 -10.232745 -0.17978773 -0.14727566 -0.1655487 -0.22653885 -10.232745 0 1545600 -10.232746 -10.232746 -0.0010061011 -0.18909628 0.067818114 0.11825987 -10.232746 0 1545700 -10.232746 -10.232746 -0.0052496911 0.076956462 -0.034468279 -0.058237256 -10.232746 0 1545800 -10.232746 -10.232746 -0.032314107 -0.043267316 -0.025269503 -0.028405501 -10.232746 0 1545900 -10.232746 -10.232746 -0.0020402259 -0.0024043872 -0.009192697 0.0054764064 -10.232746 0 1546000 -10.232746 -10.232746 -0.0029822995 -0.0042177504 -0.0021526557 -0.0025764925 -10.232746 0 1546100 -10.232746 -10.232746 -0.00047481732 -0.0012317887 0.001350482 -0.0015431453 -10.232746 0 1546154 -10.232746 -10.232746 -6.5005585e-06 -9.5525627e-05 6.4423069e-05 1.1600882e-05 -10.232746 0 Loop time of 11.1513 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2327105658 -10.2327460013 -10.2327460013 Force two-norm initial, final = 0.0230575 8.38495e-07 Force max component initial, final = 0.0219934 2.50129e-07 Final line search alpha, max atom move = 0.5 1.25064e-07 Iterations, force evaluations = 743 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 97.78 Neigh | 0.010987 | 0.010987 | 0.010987 | 0.0 | 0.10 Comm | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.55 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.01 Other | | 0.1737 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139216 ave 139216 max 139216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139216 Ave neighs/atom = 1200.14 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546154 -10.234956 -10.234956 -4.3830208 2.0182905 -2.1388398 -13.028513 -10.234956 0 1546200 -10.235036 -10.235036 0.19685691 -0.39987552 0.15788775 0.8325585 -10.235036 0 1546300 -10.23504 -10.23504 0.37147552 0.8718097 -0.034049033 0.27666589 -10.23504 0 1546400 -10.235041 -10.235041 0.021753926 0.067258762 0.013852237 -0.015849221 -10.235041 0 1546500 -10.235041 -10.235041 0.0040187934 0.010266039 0.0056667672 -0.0038764265 -10.235041 0 1546600 -10.235041 -10.235041 -0.0019308155 -0.0016733517 -0.0011501158 -0.002968979 -10.235041 0 1546700 -10.235041 -10.235041 0.0030604435 0.0032227997 0.00044300912 0.0055155218 -10.235041 0 1546800 -10.235041 -10.235041 -3.517148e-05 -4.6680131e-05 -2.2505675e-05 -3.6328634e-05 -10.235041 0 1546860 -10.235041 -10.235041 -8.340861e-09 -2.2249168e-08 2.0922915e-08 -2.3696331e-08 -10.235041 0 Loop time of 10.6177 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2349556283 -10.2350406857 -10.2350406857 Force two-norm initial, final = 0.0357319 1.76749e-08 Force max component initial, final = 0.0341151 3.80437e-09 Final line search alpha, max atom move = 0.5 1.90218e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 97.74 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.14 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 0.56 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139262 ave 139262 max 139262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139262 Ave neighs/atom = 1200.53 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 : 1546860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546860 -10.237989 -10.237989 -5.8080147 2.7034669 -2.8992629 -17.228248 -10.237989 0 1546900 -10.23813 -10.23813 0.064558281 0.37305693 -0.19349507 0.014112983 -10.23813 0 1547000 -10.238138 -10.238138 0.024845463 -0.30219201 0.20076179 0.17596661 -10.238138 0 1547100 -10.238139 -10.238139 0.1129981 0.16107231 0.046636877 0.13128512 -10.238139 0 1547200 -10.23814 -10.23814 -0.005735285 0.10456618 -0.10846723 -0.013304801 -10.23814 0 1547300 -10.23814 -10.23814 0.012328891 0.0047288101 -0.0016322942 0.033890156 -10.23814 0 1547400 -10.23814 -10.23814 0.00014190274 -0.0025555871 -0.0063412269 0.0093225223 -10.23814 0 1547500 -10.23814 -10.23814 -0.0039909598 -0.0055362215 -0.0077767667 0.0013401087 -10.23814 0 1547600 -10.23814 -10.23814 5.5425065e-05 0.00036841891 -4.8225715e-05 -0.00015391801 -10.23814 0 1547700 -10.23814 -10.23814 0.00014578373 0.00013310192 0.0002749814 2.926788e-05 -10.23814 0 1547800 -10.23814 -10.23814 1.6675416e-05 2.7000323e-05 3.742684e-05 -1.4400916e-05 -10.23814 0 1547900 -10.23814 -10.23814 4.6783097e-07 -3.6687389e-06 9.1784157e-06 -4.1061839e-06 -10.23814 0 1547916 -10.23814 -10.23814 -1.9080293e-07 7.9872251e-07 -3.0425375e-07 -1.0668775e-06 -10.23814 0 Loop time of 15.9304 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2379890109 -10.2381401851 -10.2381401851 Force two-norm initial, final = 0.0472902 4.36981e-09 Force max component initial, final = 0.0451039 2.79316e-09 Final line search alpha, max atom move = 0.5 1.39658e-09 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 97.72 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 0.16 Comm | 0.088512 | 0.088512 | 0.088512 | 0.0 | 0.56 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.01 Other | | 0.2477 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139315 ave 139315 max 139315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139315 Ave neighs/atom = 1200.99 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547916 -10.241744 -10.241744 -7.0580516 3.3215037 -3.6702689 -20.825389 -10.241744 0 1548000 -10.241968 -10.241968 -0.069493334 0.12823696 -0.19509279 -0.14162417 -10.241968 0 1548100 -10.241969 -10.241969 0.0142782 0.026482236 0.012515365 0.0038370001 -10.241969 0 1548200 -10.241969 -10.241969 0.0092346121 0.01787716 -0.00060747514 0.010434151 -10.241969 0 1548300 -10.241969 -10.241969 0.0001159026 0.00024731555 -4.0074173e-05 0.00014046641 -10.241969 0 1548400 -10.241969 -10.241969 -0.00021544555 7.9398624e-05 -0.00015803226 -0.00056770301 -10.241969 0 1548500 -10.241969 -10.241969 1.0756304e-05 -1.6670828e-05 3.5255281e-05 1.3684459e-05 -10.241969 0 1548600 -10.241969 -10.241969 5.2434989e-06 2.0136182e-05 -9.5503156e-06 5.1446301e-06 -10.241969 0 1548622 -10.241969 -10.241969 -8.9887372e-10 4.995286e-08 -1.7040262e-08 -3.5609218e-08 -10.241969 0 Loop time of 10.6455 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2417441902 -10.2419693465 -10.2419693465 Force two-norm initial, final = 0.0572557 9.80767e-09 Force max component initial, final = 0.0545082 2.31099e-09 Final line search alpha, max atom move = 0.5 1.15549e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.47 Neigh | 0.042039 | 0.042039 | 0.042039 | 0.0 | 0.39 Comm | 0.060619 | 0.060619 | 0.060619 | 0.0 | 0.57 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.1661 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139380 ave 139380 max 139380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139380 Ave neighs/atom = 1201.55 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 : 1548622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548622 -10.246078 -10.246078 -7.9729348 3.9118976 -4.3951767 -23.435525 -10.246078 0 1548700 -10.246367 -10.246367 -0.031324828 0.22541596 -0.66589648 0.34650603 -10.246367 0 1548800 -10.246369 -10.246369 0.022700178 0.027395633 0.043133093 -0.0024281916 -10.246369 0 1548900 -10.246369 -10.246369 0.016312816 0.0088235321 -0.036386078 0.076500995 -10.246369 0 1549000 -10.246369 -10.246369 -0.030066189 -0.015686943 -0.045867425 -0.028644198 -10.246369 0 1549100 -10.246369 -10.246369 0.00028284912 0.00078102383 0.00019626347 -0.00012873995 -10.246369 0 1549200 -10.246369 -10.246369 3.099489e-05 -1.3297095e-05 3.1781117e-05 7.4500647e-05 -10.246369 0 1549300 -10.246369 -10.246369 -2.8091031e-05 -3.1049597e-05 -3.1021531e-05 -2.2201964e-05 -10.246369 0 1549340 -10.246369 -10.246369 9.4877064e-09 1.0600179e-07 2.2195653e-07 -2.994952e-07 -10.246369 0 Loop time of 10.8338 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2460783712 -10.2463693312 -10.2463693312 Force two-norm initial, final = 0.0646241 1.71682e-09 Force max component initial, final = 0.0613222 7.83703e-10 Final line search alpha, max atom move = 0.5 3.91852e-10 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 97.43 Neigh | 0.048255 | 0.048255 | 0.048255 | 0.0 | 0.45 Comm | 0.061974 | 0.061974 | 0.061974 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Other | | 0.1677 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 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 : 1549340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549340 -10.250717 -10.250717 -8.3595245 4.4240367 -5.0323851 -24.470225 -10.250717 0 1549400 -10.251024 -10.251024 -1.3173813 -2.6755242 -1.1153519 -0.16126779 -10.251024 0 1549500 -10.251035 -10.251035 -0.86114605 -1.4508328 -0.34588584 -0.78671949 -10.251035 0 1549600 -10.251039 -10.251039 -0.081218896 -0.33859762 0.089955735 0.0049851981 -10.251039 0 1549700 -10.251039 -10.251039 -0.16789455 -0.18361273 -0.054744518 -0.2653264 -10.251039 0 1549800 -10.25104 -10.25104 0.0057550732 0.0149897 0.0074826941 -0.0052071743 -10.25104 0 1549900 -10.25104 -10.25104 0.00013895884 0.0013535309 -0.0060740318 0.0051373774 -10.25104 0 1550000 -10.25104 -10.25104 -6.474783e-05 2.9821017e-05 -2.3141456e-05 -0.00020092305 -10.25104 0 1550040 -10.25104 -10.25104 -1.5666106e-05 1.3779157e-05 -1.196563e-05 -4.8811846e-05 -10.25104 0 Loop time of 10.5528 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2507170684 -10.2510396888 -10.2510396888 Force two-norm initial, final = 0.0678413 1.72104e-07 Force max component initial, final = 0.0640089 1.27689e-07 Final line search alpha, max atom move = 1 1.27689e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.52 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 0.35 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.57 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.01 Other | | 0.1639 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139498 ave 139498 max 139498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139498 Ave neighs/atom = 1202.57 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 : 1550040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550040 -10.255182 -10.255182 -7.8742508 4.8662292 -5.4496681 -23.039314 -10.255182 0 1550100 -10.255467 -10.255467 0.22265897 0.24604279 0.21590456 0.20602957 -10.255467 0 1550200 -10.255471 -10.255471 0.16800469 0.24826392 0.22089685 0.034853307 -10.255471 0 1550300 -10.255472 -10.255472 0.064549122 0.092239085 0.093002148 0.0084061325 -10.255472 0 1550400 -10.255472 -10.255472 0.0040144281 0.010709543 0.01058106 -0.0092473178 -10.255472 0 1550500 -10.255472 -10.255472 -0.020925103 -0.022386767 -0.023536588 -0.016851954 -10.255472 0 1550600 -10.255472 -10.255472 4.8937317e-05 -0.00017613151 -0.00017096136 0.00049390482 -10.255472 0 1550700 -10.255472 -10.255472 1.6666961e-05 1.6131558e-05 1.6974403e-05 1.6894923e-05 -10.255472 0 1550746 -10.255472 -10.255472 -3.3276572e-09 -6.5842838e-08 1.2829115e-07 -7.2431284e-08 -10.255472 0 Loop time of 10.6507 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2551817391 -10.2554716769 -10.2554716769 Force two-norm initial, final = 0.064601 8.09581e-09 Force max component initial, final = 0.060246 1.81188e-09 Final line search alpha, max atom move = 0.5 9.05939e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.45 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 0.42 Comm | 0.06096 | 0.06096 | 0.06096 | 0.0 | 0.57 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139324 ave 139324 max 139324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139324 Ave neighs/atom = 1201.07 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 : 1550746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550746 -10.258738 -10.258738 -6.1163684 5.1767162 -5.5314627 -17.994359 -10.258738 0 1550800 -10.258913 -10.258913 0.48243732 -0.16244634 1.9859245 -0.37616623 -10.258913 0 1550900 -10.258918 -10.258918 -0.019825489 -0.015395693 0.0067116478 -0.050792421 -10.258918 0 1551000 -10.258918 -10.258918 -0.013028296 -0.045295178 -0.013373806 0.019584097 -10.258918 0 1551100 -10.258918 -10.258918 0.020309135 0.017240839 0.02305896 0.020627605 -10.258918 0 1551200 -10.258918 -10.258918 -0.0099559237 -0.014140871 -0.014262139 -0.0014647611 -10.258918 0 1551300 -10.258918 -10.258918 -0.00038961815 0.00046351552 0.00046045373 -0.0020928237 -10.258918 0 1551400 -10.258918 -10.258918 0.00027704955 0.00036599551 0.00037032947 9.4823662e-05 -10.258918 0 1551500 -10.258918 -10.258918 -2.211844e-05 -8.7777131e-05 4.1640712e-05 -2.02189e-05 -10.258918 0 1551600 -10.258918 -10.258918 -2.4739487e-05 -7.1953905e-05 1.6327647e-05 -1.8592203e-05 -10.258918 0 1551700 -10.258918 -10.258918 -2.1762944e-06 -3.9627871e-06 -5.5344187e-07 -2.0126543e-06 -10.258918 0 1551800 -10.258918 -10.258918 -1.6464646e-08 1.2994542e-10 -2.6250804e-09 -4.6898804e-08 -10.258918 0 1551900 -10.258918 -10.258918 2.1548123e-08 2.1512868e-08 9.0050835e-09 3.4126416e-08 -10.258918 0 1551979 -10.258918 -10.258918 4.0234264e-11 2.5906363e-11 5.9821557e-11 3.4974872e-11 -10.258918 0 Loop time of 18.5882 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2587380678 -10.2589184441 -10.2589184441 Force two-norm initial, final = 0.0521275 2.90487e-13 Force max component initial, final = 0.0470395 1.56365e-13 Final line search alpha, max atom move = 1 1.56365e-13 Iterations, force evaluations = 1233 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 97.65 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 0.22 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 0.56 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Other | | 0.2886 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139370 ave 139370 max 139370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139370 Ave neighs/atom = 1201.47 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 : 1551979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551979 -10.26046 -10.26046 -2.8163187 5.2357042 -5.0922689 -8.5923915 -10.26046 0 1552000 -10.2605 -10.2605 -0.8096031 -0.34740901 0.8939146 -2.9753149 -10.2605 0 1552100 -10.260507 -10.260507 0.013821663 0.013163144 -0.031629502 0.059931346 -10.260507 0 1552200 -10.260508 -10.260508 -0.017600428 -0.017118765 -0.034707081 -0.00097543899 -10.260508 0 1552300 -10.260508 -10.260508 -0.019039778 -0.012561949 -0.02197921 -0.022578175 -10.260508 0 1552400 -10.260508 -10.260508 0.0032752176 -0.00067696783 0.0096778577 0.00082476297 -10.260508 0 1552500 -10.260508 -10.260508 -0.00068795129 -0.00079145926 -0.00068884921 -0.0005835454 -10.260508 0 1552600 -10.260508 -10.260508 2.5659824e-05 8.3512057e-05 -8.0907229e-05 7.4374645e-05 -10.260508 0 1552685 -10.260508 -10.260508 -6.1824546e-09 1.6140514e-07 -1.4439306e-07 -3.5559439e-08 -10.260508 0 Loop time of 10.6342 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2604602368 -10.260507572 -10.260507572 Force two-norm initial, final = 0.0299654 2.34697e-08 Force max component initial, final = 0.0224565 4.73402e-09 Final line search alpha, max atom move = 0.5 2.36701e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 97.75 Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 0.14 Comm | 0.059125 | 0.059125 | 0.059125 | 0.0 | 0.56 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139383 ave 139383 max 139383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139383 Ave neighs/atom = 1201.58 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552685 -10.259551 -10.259551 1.8797802 4.8789231 -4.1234036 4.883821 -10.259551 0 1552700 -10.25957 -10.25957 -0.078054101 -0.11771174 -0.25130884 0.13485828 -10.25957 0 1552800 -10.259573 -10.259573 0.0020990129 -0.071999052 -0.11642617 0.19472226 -10.259573 0 1552900 -10.259573 -10.259573 -0.03009919 -0.048468833 -0.067842579 0.026013843 -10.259573 0 1553000 -10.259573 -10.259573 0.0088366566 0.014297296 0.012984444 -0.00077177004 -10.259573 0 1553100 -10.259573 -10.259573 -0.022019654 0.0031294616 -0.013051166 -0.056137257 -10.259573 0 1553200 -10.259573 -10.259573 -0.014672826 -0.0008048906 0.011375905 -0.054589493 -10.259573 0 1553300 -10.259573 -10.259573 -0.0012024603 0.0034148702 0.0053853419 -0.012407593 -10.259573 0 1553400 -10.259573 -10.259573 0.00014731997 -2.9924851e-05 -4.3738571e-06 0.00047625863 -10.259573 0 1553500 -10.259573 -10.259573 -0.00035677125 -0.00032434788 -0.00036927768 -0.0003766882 -10.259573 0 1553600 -10.259573 -10.259573 3.1403393e-06 3.4027845e-06 3.9412495e-06 2.076984e-06 -10.259573 0 1553695 -10.259573 -10.259573 9.2165458e-08 1.122446e-07 1.0528055e-07 5.8971229e-08 -10.259573 0 Loop time of 15.2012 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.259551097 -10.2595730785 -10.2595730785 Force two-norm initial, final = 0.0213575 5.2207e-10 Force max component initial, final = 0.0127627 2.93316e-10 Final line search alpha, max atom move = 1 2.93316e-10 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.876 | 14.876 | 14.876 | 0.0 | 97.86 Neigh | 0.003737 | 0.003737 | 0.003737 | 0.0 | 0.02 Comm | 0.08313 | 0.08313 | 0.08313 | 0.0 | 0.55 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.01 Other | | 0.2369 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139468 ave 139468 max 139468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139468 Ave neighs/atom = 1202.31 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 : 1553695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553695 -10.255843 -10.255843 7.0428297 3.9641478 -2.7224529 19.886794 -10.255843 0 1553700 -10.255958 -10.255958 -22.007295 -20.882646 -27.702267 -17.436971 -10.255958 0 1553800 -10.256032 -10.256032 0.27228357 -0.45722971 1.1009846 0.17309582 -10.256032 0 1553900 -10.25604 -10.25604 0.19197011 -0.23995867 0.55714505 0.25872395 -10.25604 0 1554000 -10.256041 -10.256041 -0.18106507 -0.41472077 -0.2138518 0.085377368 -10.256041 0 1554100 -10.256042 -10.256042 -0.1107989 -0.056122683 -0.22614105 -0.050132978 -10.256042 0 1554200 -10.256042 -10.256042 0.09549471 0.10973316 0.065343574 0.1114074 -10.256042 0 1554300 -10.256042 -10.256042 -0.014579185 0.021897096 -0.034358411 -0.031276239 -10.256042 0 1554400 -10.256042 -10.256042 -0.0046858116 -0.0054450086 -0.0064132219 -0.0021992044 -10.256042 0 1554500 -10.256042 -10.256042 0.0055634581 0.0013235044 0.0016775771 0.013689293 -10.256042 0 1554600 -10.256042 -10.256042 0.00048623534 0.0032792563 -0.001541166 -0.00027938423 -10.256042 0 1554700 -10.256042 -10.256042 -0.0014987638 -5.6443208e-05 -0.00034837914 -0.0040914691 -10.256042 0 1554800 -10.256042 -10.256042 -0.0041287896 -0.00065777775 -0.0032915202 -0.0084370708 -10.256042 0 1554900 -10.256042 -10.256042 -6.7487978e-06 -1.2186377e-05 4.7588076e-05 -5.5648092e-05 -10.256042 0 1555000 -10.256042 -10.256042 1.9003647e-06 9.4006301e-07 8.1012514e-06 -3.3402203e-06 -10.256042 0 1555100 -10.256042 -10.256042 -5.8835814e-08 -3.8506795e-08 -1.4461465e-08 -1.2353918e-07 -10.256042 0 1555106 -10.256042 -10.256042 -6.511069e-08 1.0552109e-07 -2.2537864e-07 -7.5474518e-08 -10.256042 0 Loop time of 21.2196 on 1 procs for 1411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2558432711 -10.2560421075 -10.2560421075 Force two-norm initial, final = 0.0548043 8.89515e-10 Force max component initial, final = 0.0519728 5.89184e-10 Final line search alpha, max atom move = 0.5 2.94592e-10 Iterations, force evaluations = 1411 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.749 | 20.749 | 20.749 | 0.0 | 97.78 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.10 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.55 Output | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.3293 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139296 ave 139296 max 139296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139296 Ave neighs/atom = 1200.83 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555106 -10.250001 -10.250001 11.405681 2.5907838 -1.2462902 32.872548 -10.250001 0 1555200 -10.250491 -10.250491 0.093079101 0.10426348 -0.2133695 0.38834332 -10.250491 0 1555300 -10.250495 -10.250495 0.025076565 0.16485083 -0.24261983 0.1529987 -10.250495 0 1555400 -10.250496 -10.250496 0.22874105 -0.067752822 0.33860912 0.41536684 -10.250496 0 1555500 -10.250498 -10.250498 -0.0052051368 -0.0044848113 -0.013402543 0.0022719436 -10.250498 0 1555600 -10.250498 -10.250498 -0.020343057 -0.046168251 -0.00086877816 -0.013992141 -10.250498 0 1555700 -10.250498 -10.250498 -0.0027625647 -0.0056878196 -0.0022122331 -0.00038764139 -10.250498 0 1555800 -10.250498 -10.250498 -0.00025167838 -0.00054156862 0.00076923989 -0.0009827064 -10.250498 0 1555900 -10.250498 -10.250498 0.00012109275 1.9508903e-06 -3.1613975e-05 0.00039294134 -10.250498 0 1556000 -10.250498 -10.250498 8.8354873e-07 6.7817581e-07 5.5364915e-07 1.4188212e-06 -10.250498 0 1556100 -10.250498 -10.250498 6.3136154e-09 1.675928e-09 -3.7841555e-09 2.1049074e-08 -10.250498 0 1556198 -10.250498 -10.250498 -8.2769978e-10 -1.2861648e-09 -1.8087727e-09 6.1183815e-10 -10.250498 0 Loop time of 16.448 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2500006685 -10.2504982992 -10.2504982992 Force two-norm initial, final = 0.0884093 7.20346e-12 Force max component initial, final = 0.0859305 4.73004e-12 Final line search alpha, max atom move = 1 4.73004e-12 Iterations, force evaluations = 1092 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.067 | 16.067 | 16.067 | 0.0 | 97.68 Neigh | 0.033328 | 0.033328 | 0.033328 | 0.0 | 0.20 Comm | 0.091386 | 0.091386 | 0.091386 | 0.0 | 0.56 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.2548 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139270 ave 139270 max 139270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139270 Ave neighs/atom = 1200.6 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 : 1556198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556198 -10.243097 -10.243097 14.032668 1.020751 -0.10732142 41.184574 -10.243097 0 1556200 -10.243141 -10.243141 -0.25142771 2.1108043 2.4806447 -5.3457322 -10.243141 0 1556300 -10.243838 -10.243838 -0.025080417 -0.038678961 0.039839304 -0.076401596 -10.243838 0 1556400 -10.243839 -10.243839 -0.0012879983 0.060050394 0.039172669 -0.10308706 -10.243839 0 1556500 -10.24384 -10.24384 0.0053916654 0.0005023036 0.036986838 -0.021314146 -10.24384 0 1556600 -10.24384 -10.24384 0.0020551441 -0.0074756975 -0.0079862812 0.021627411 -10.24384 0 1556700 -10.24384 -10.24384 0.0042582192 0.0021077051 0.0013670179 0.0092999347 -10.24384 0 1556800 -10.24384 -10.24384 0.011227502 0.0090338594 0.0096578316 0.014990814 -10.24384 0 1556900 -10.24384 -10.24384 0.00063430687 0.00044434489 0.00038767162 0.0010709041 -10.24384 0 1557000 -10.24384 -10.24384 -3.1456602e-05 0.00010733805 -0.00037680378 0.00017509592 -10.24384 0 1557047 -10.24384 -10.24384 -4.8472017e-06 -8.5741066e-06 1.1540206e-05 -1.7507704e-05 -10.24384 0 Loop time of 12.8037 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2430974882 -10.2438395415 -10.2438395415 Force two-norm initial, final = 0.110361 7.299e-08 Force max component initial, final = 0.1077 4.57797e-08 Final line search alpha, max atom move = 0.5 2.28898e-08 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.484 | 12.484 | 12.484 | 0.0 | 97.50 Neigh | 0.047976 | 0.047976 | 0.047976 | 0.0 | 0.37 Comm | 0.072631 | 0.072631 | 0.072631 | 0.0 | 0.57 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.01 Other | | 0.1984 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139198 ave 139198 max 139198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139198 Ave neighs/atom = 1199.98 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 : 1557047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557047 -10.23605 -10.23605 14.942055 -0.35620237 0.63697121 44.545395 -10.23605 0 1557100 -10.23686 -10.23686 -0.064232717 -0.77563048 1.628152 -1.0452197 -10.23686 0 1557200 -10.236884 -10.236884 0.13719276 0.18656567 -0.010389064 0.23540166 -10.236884 0 1557300 -10.236885 -10.236885 0.29772736 0.030214592 -0.054267775 0.91723526 -10.236885 0 1557400 -10.236887 -10.236887 -0.0079197513 -0.068755906 -0.072113666 0.11711032 -10.236887 0 1557500 -10.236888 -10.236888 0.017744491 0.015214332 0.030549309 0.0074698326 -10.236888 0 1557600 -10.236888 -10.236888 0.038199693 0.0029678522 0.026344342 0.085286883 -10.236888 0 1557700 -10.236888 -10.236888 0.00040413463 -0.00050889062 -0.00096364735 0.0026849419 -10.236888 0 1557800 -10.236888 -10.236888 -1.5105835e-05 -3.49608e-05 -0.00013901383 0.00012865713 -10.236888 0 1557900 -10.236888 -10.236888 4.2093485e-06 5.0445474e-06 1.5890562e-05 -8.3070635e-06 -10.236888 0 1558000 -10.236888 -10.236888 -9.3287027e-07 -9.2689411e-07 -2.190264e-06 3.1854732e-07 -10.236888 0 1558100 -10.236888 -10.236888 1.343517e-08 8.0790845e-09 2.4091424e-08 8.1350007e-09 -10.236888 0 1558114 -10.236888 -10.236888 -1.3181131e-10 -1.1817943e-10 -2.4545374e-10 -3.1800772e-11 -10.236888 0 Loop time of 16.0646 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2360496505 -10.2368875569 -10.2368875569 Force two-norm initial, final = 0.119314 1.47836e-11 Force max component initial, final = 0.116544 2.71274e-12 Final line search alpha, max atom move = 0.5 1.35637e-12 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.676 | 15.676 | 0.0 | 97.58 Neigh | 0.047845 | 0.047845 | 0.047845 | 0.0 | 0.30 Comm | 0.090151 | 0.090151 | 0.090151 | 0.0 | 0.56 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.01 Other | | 0.2488 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 1198.42 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 : 1558114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558114 -10.229413 -10.229413 14.485037 -1.4021515 0.99262985 43.864633 -10.229413 0 1558200 -10.230201 -10.230201 -0.43766383 -0.52620264 -1.8412594 1.0544706 -10.230201 0 1558300 -10.230212 -10.230212 -0.0092461903 0.14950534 0.092287214 -0.26953112 -10.230212 0 1558400 -10.230212 -10.230212 0.0052562504 0.0086261108 0.0054418151 0.0017008254 -10.230212 0 1558500 -10.230212 -10.230212 0.00015160676 0.00045168139 -0.0002276472 0.00023078609 -10.230212 0 1558514 -10.230212 -10.230212 -3.0653228e-06 -6.3258282e-05 -4.3275093e-05 9.7337406e-05 -10.230212 0 Loop time of 5.98424 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2294131954 -10.2302119418 -10.2302119418 Force two-norm initial, final = 0.11755 6.10831e-07 Force max component initial, final = 0.114823 2.54783e-07 Final line search alpha, max atom move = 0.5 1.27392e-07 Iterations, force evaluations = 400 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8075 | 5.8075 | 5.8075 | 0.0 | 97.05 Neigh | 0.048401 | 0.048401 | 0.048401 | 0.0 | 0.81 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.59 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Other | | 0.0924 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138965 ave 138965 max 138965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138965 Ave neighs/atom = 1197.97 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 : 1558514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558514 -10.22346 -10.22346 13.247734 -2.0415707 1.1035136 40.681259 -10.22346 0 1558600 -10.224135 -10.224135 -1.7469444 -0.87006988 -3.0654788 -1.3052845 -10.224135 0 1558700 -10.224142 -10.224142 -0.16414184 -0.029327533 -0.19658432 -0.26651365 -10.224142 0 1558800 -10.224142 -10.224142 0.038272723 0.0020735488 0.09921869 0.013525929 -10.224142 0 1558900 -10.224142 -10.224142 -0.00064340132 -0.0026244301 -0.0031815071 0.0038757332 -10.224142 0 1559000 -10.224142 -10.224142 0.0035096687 0.0044255803 0.0039032512 0.0022001744 -10.224142 0 1559100 -10.224142 -10.224142 -0.0032993258 -0.002935465 -0.0029567595 -0.004005753 -10.224142 0 1559200 -10.224142 -10.224142 0.00017574081 0.00017999668 0.00020854927 0.00013867649 -10.224142 0 1559300 -10.224142 -10.224142 -1.0507473e-05 -6.3398513e-05 -1.8880528e-05 5.0756623e-05 -10.224142 0 1559400 -10.224142 -10.224142 -7.296893e-08 1.3750434e-08 -1.9428735e-07 -3.8369876e-08 -10.224142 0 1559448 -10.224142 -10.224142 -6.1591848e-08 -7.913804e-08 -4.6026471e-08 -5.9611034e-08 -10.224142 0 Loop time of 14.0598 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2234601181 -10.2241417392 -10.2241417392 Force two-norm initial, final = 0.109097 2.86423e-10 Force max component initial, final = 0.106545 2.07386e-10 Final line search alpha, max atom move = 1 2.07386e-10 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 97.64 Neigh | 0.033397 | 0.033397 | 0.033397 | 0.0 | 0.24 Comm | 0.078966 | 0.078966 | 0.078966 | 0.0 | 0.56 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.01 Other | | 0.218 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 1197.22 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 : 1559448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559448 -10.218299 -10.218299 11.624124 -2.3003084 1.0783508 36.094331 -10.218299 0 1559500 -10.218812 -10.218812 -0.5557032 -1.4239976 0.0089520764 -0.25206404 -10.218812 0 1559600 -10.218835 -10.218835 0.1522867 0.52772432 0.27162883 -0.34249305 -10.218835 0 1559700 -10.218835 -10.218835 0.023507042 -0.028740322 0.039789955 0.059471494 -10.218835 0 1559800 -10.218836 -10.218836 -0.0092450335 -0.035224017 -0.0072099321 0.014698848 -10.218836 0 1559900 -10.218836 -10.218836 -0.0043059974 -0.02384773 -0.0015862388 0.012515977 -10.218836 0 1560000 -10.218836 -10.218836 1.1919949e-05 1.691315e-05 -3.4437253e-05 5.328395e-05 -10.218836 0 1560100 -10.218836 -10.218836 1.5724929e-06 2.9156826e-06 -4.7264461e-06 6.5282422e-06 -10.218836 0 1560111 -10.218836 -10.218836 2.329972e-05 4.3105398e-05 1.7319953e-05 9.4738081e-06 -10.218836 0 Loop time of 9.97296 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.218299104 -10.2188355715 -10.2188355715 Force two-norm initial, final = 0.0968683 1.24455e-07 Force max component initial, final = 0.0945792 1.13009e-07 Final line search alpha, max atom move = 1 1.13009e-07 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7345 | 9.7345 | 9.7345 | 0.0 | 97.61 Neigh | 0.02639 | 0.02639 | 0.02639 | 0.0 | 0.26 Comm | 0.056588 | 0.056588 | 0.056588 | 0.0 | 0.57 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Other | | 0.1547 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139026 ave 139026 max 139026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139026 Ave neighs/atom = 1198.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560111 -10.213958 -10.213958 9.8260162 -2.3071219 0.97490413 30.810266 -10.213958 0 1560200 -10.214349 -10.214349 -0.43609289 -0.76444047 -0.21113633 -0.33270188 -10.214349 0 1560300 -10.214352 -10.214352 0.0039942441 -0.017298797 -0.024338766 0.053620295 -10.214352 0 1560400 -10.214352 -10.214352 -0.0022285537 -0.0015258121 0.0022637834 -0.0074236325 -10.214352 0 1560500 -10.214352 -10.214352 -0.00012948295 0.0017480499 -0.0031969817 0.0010604829 -10.214352 0 1560600 -10.214352 -10.214352 0.0001179794 0.00045079407 -0.0011349174 0.0010380615 -10.214352 0 1560656 -10.214352 -10.214352 0.00016470935 0.00085882791 -0.00086016141 0.00049546155 -10.214352 0 Loop time of 8.19987 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2139582697 -10.2143515856 -10.2143515856 Force two-norm initial, final = 0.082751 3.54285e-06 Force max component initial, final = 0.0807698 2.25573e-06 Final line search alpha, max atom move = 1 2.25573e-06 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9963 | 7.9963 | 7.9963 | 0.0 | 97.52 Neigh | 0.029435 | 0.029435 | 0.029435 | 0.0 | 0.36 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.56 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Other | | 0.1272 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 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 : 1560656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560656 -10.210427 -10.210427 7.9934665 -2.1132172 0.79750753 25.296109 -10.210427 0 1560700 -10.210678 -10.210678 -1.8099877 -1.2944698 -2.5685507 -1.5669425 -10.210678 0 1560800 -10.210691 -10.210691 -0.22974197 -0.6893397 0.25070086 -0.25058707 -10.210691 0 1560900 -10.210693 -10.210693 0.13946626 0.29042894 0.023142285 0.10482755 -10.210693 0 1561000 -10.210694 -10.210694 -0.15300138 -0.28815359 0.011570395 -0.18242094 -10.210694 0 1561100 -10.210695 -10.210695 0.053795071 0.04214005 0.011694226 0.10755094 -10.210695 0 1561200 -10.210695 -10.210695 0.0043218515 -0.015541106 0.031457611 -0.0029509503 -10.210695 0 1561300 -10.210695 -10.210695 -0.014797629 -0.010951572 -0.030639399 -0.0028019159 -10.210695 0 1561400 -10.210695 -10.210695 0.0014509638 0.0020593971 -0.00043920165 0.0027326959 -10.210695 0 1561500 -10.210695 -10.210695 -0.00084054972 -0.00055065658 -0.0015618223 -0.00040917026 -10.210695 0 1561553 -10.210695 -10.210695 -6.1262266e-05 -6.107095e-06 -8.019422e-05 -9.7485484e-05 -10.210695 0 Loop time of 13.4986 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2104269868 -10.2106946983 -10.2106946983 Force two-norm initial, final = 0.0679846 3.89835e-07 Force max component initial, final = 0.0663407 2.55662e-07 Final line search alpha, max atom move = 1 2.55662e-07 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.19 | 13.19 | 13.19 | 0.0 | 97.71 Neigh | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.16 Comm | 0.075294 | 0.075294 | 0.075294 | 0.0 | 0.56 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.2104 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138995 ave 138995 max 138995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138995 Ave neighs/atom = 1198.23 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 : 1561553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561553 -10.20768 -10.20768 6.1971803 -1.7800769 0.64920017 19.722418 -10.20768 0 1561600 -10.207838 -10.207838 -0.40236446 -0.6185978 0.30541318 -0.89390877 -10.207838 0 1561700 -10.207845 -10.207845 -0.002025112 0.0086302914 -0.00737086 -0.0073347673 -10.207845 0 1561800 -10.207845 -10.207845 0.022418041 0.028285818 0.019722028 0.019246277 -10.207845 0 1561900 -10.207845 -10.207845 8.2433053e-05 0.0031777525 -0.0019273349 -0.0010031184 -10.207845 0 1562000 -10.207845 -10.207845 -9.8109479e-05 -0.00011021417 -9.6570128e-05 -8.7544143e-05 -10.207845 0 1562100 -10.207845 -10.207845 8.4912512e-06 -5.4884342e-07 -7.6094813e-06 3.3632078e-05 -10.207845 0 1562200 -10.207845 -10.207845 2.9448e-07 5.5583776e-07 8.2529505e-07 -4.9769282e-07 -10.207845 0 1562263 -10.207845 -10.207845 -1.255982e-10 4.6033296e-09 -6.2030326e-09 1.2229084e-09 -10.207845 0 Loop time of 10.7753 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2076799054 -10.2078453509 -10.2078453509 Force two-norm initial, final = 0.0530426 3.37831e-11 Force max component initial, final = 0.0517406 1.62772e-11 Final line search alpha, max atom move = 0.5 8.13859e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.71 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.17 Comm | 0.060405 | 0.060405 | 0.060405 | 0.0 | 0.56 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.01 Other | | 0.1671 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 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 : 1562263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562263 -10.205689 -10.205689 4.4777616 -1.3533675 0.47764688 14.309005 -10.205689 0 1562300 -10.205773 -10.205773 0.04449026 0.62941368 -0.1828155 -0.3131274 -10.205773 0 1562400 -10.205777 -10.205777 0.048118552 0.088823942 -0.022392564 0.077924278 -10.205777 0 1562500 -10.205777 -10.205777 -0.068526372 -0.20700804 -0.024023674 0.025452593 -10.205777 0 1562600 -10.205777 -10.205777 -0.0060490451 0.044161086 -0.012378029 -0.049930193 -10.205777 0 1562700 -10.205777 -10.205777 -0.019511954 -0.020068528 -0.022666092 -0.015801243 -10.205777 0 1562800 -10.205777 -10.205777 -0.0061166917 -0.025124344 -0.0098454383 0.016619707 -10.205777 0 1562900 -10.205777 -10.205777 0.0045869401 -0.0022908107 0.0042080917 0.011843539 -10.205777 0 1563000 -10.205777 -10.205777 0.00015336656 0.00011600259 0.0001649166 0.0001791805 -10.205777 0 1563002 -10.205777 -10.205777 -0.00017555995 0.0012463828 -0.00056721142 -0.0012058512 -10.205777 0 Loop time of 11.0692 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2056888748 -10.2057774699 -10.2057774699 Force two-norm initial, final = 0.0385012 4.82245e-06 Force max component initial, final = 0.0375488 3.27138e-06 Final line search alpha, max atom move = 1 3.27138e-06 Iterations, force evaluations = 739 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 97.78 Neigh | 0.011166 | 0.011166 | 0.011166 | 0.0 | 0.10 Comm | 0.061485 | 0.061485 | 0.061485 | 0.0 | 0.56 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1722 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138897 ave 138897 max 138897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138897 Ave neighs/atom = 1197.39 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 : 1563002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563002 -10.20443 -10.20443 2.8104488 -0.87612472 0.2951325 9.0123387 -10.20443 0 1563100 -10.204466 -10.204466 -0.029205391 -0.09525088 -0.053079144 0.060713849 -10.204466 0 1563200 -10.204467 -10.204467 -0.005544389 0.025183474 -0.054936022 0.013119381 -10.204467 0 1563300 -10.204467 -10.204467 -0.072922426 -0.032746975 -0.061152782 -0.12486752 -10.204467 0 1563400 -10.204467 -10.204467 -0.016343227 -0.018185241 0.015534495 -0.046378936 -10.204467 0 1563500 -10.204467 -10.204467 0.010291151 0.0010287839 0.01559411 0.014250561 -10.204467 0 1563600 -10.204467 -10.204467 -0.00058669278 -0.00036599958 -0.0005851333 -0.00080894546 -10.204467 0 1563700 -10.204467 -10.204467 7.9197653e-05 0.00011944757 5.8512434e-05 5.9632954e-05 -10.204467 0 1563709 -10.204467 -10.204467 -1.5087832e-07 -2.7814841e-07 4.052919e-08 -2.1501573e-07 -10.204467 0 Loop time of 10.5906 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2044304032 -10.2044666831 -10.2044666831 Force two-norm initial, final = 0.0242636 1.64725e-08 Force max component initial, final = 0.0236543 4.46041e-09 Final line search alpha, max atom move = 0.5 2.2302e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 97.72 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 0.15 Comm | 0.059246 | 0.059246 | 0.059246 | 0.0 | 0.56 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.166 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138885 ave 138885 max 138885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138885 Ave neighs/atom = 1197.28 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563709 -10.203888 -10.203888 1.2101398 -0.37652605 0.11428194 3.8926635 -10.203888 0 1563800 -10.203895 -10.203895 0.050137703 0.21411418 -0.0056621969 -0.05803888 -10.203895 0 1563900 -10.203895 -10.203895 -0.040915277 -0.13637359 -0.0045547777 0.018182539 -10.203895 0 1564000 -10.203896 -10.203896 0.013154493 0.049043574 -0.0016525002 -0.0079275949 -10.203896 0 1564100 -10.203896 -10.203896 -0.0016664524 -0.0044873674 0.06645872 -0.066970709 -10.203896 0 1564200 -10.203896 -10.203896 -0.0014370489 -0.0051755298 0.0012056426 -0.00034125935 -10.203896 0 1564300 -10.203896 -10.203896 2.2896171e-05 7.2248872e-05 -0.00016653479 0.00016297443 -10.203896 0 1564400 -10.203896 -10.203896 1.2331866e-05 2.4540224e-05 7.2883867e-06 5.1669859e-06 -10.203896 0 1564413 -10.203896 -10.203896 2.024383e-06 2.3126841e-06 2.3600756e-06 1.4003894e-06 -10.203896 0 Loop time of 10.548 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2038879395 -10.2038955303 -10.2038955303 Force two-norm initial, final = 0.0105004 1.47444e-08 Force max component initial, final = 0.0102182 6.19548e-09 Final line search alpha, max atom move = 0.5 3.09774e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 97.80 Neigh | 0.0074341 | 0.0074341 | 0.0074341 | 0.0 | 0.07 Comm | 0.058371 | 0.058371 | 0.058371 | 0.0 | 0.55 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.165 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564413 -10.204055 -10.204055 -0.33847793 0.11798617 -0.056303446 -1.0771165 -10.204055 0 1564500 -10.204056 -10.204056 0.021545636 0.020204506 0.060595041 -0.016162637 -10.204056 0 1564600 -10.204056 -10.204056 -0.0061209367 -0.010483752 -0.0071629198 -0.00071613802 -10.204056 0 1564697 -10.204056 -10.204056 0.00010030192 -3.9677779e-05 9.3852695e-05 0.00024673083 -10.204056 0 Loop time of 4.25587 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2040546793 -10.2040560713 -10.2040560713 Force two-norm initial, final = 0.00299375 8.37779e-07 Force max component initial, final = 0.00282757 6.47701e-07 Final line search alpha, max atom move = 1 6.47701e-07 Iterations, force evaluations = 284 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1658 | 4.1658 | 4.1658 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 0.55 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Other | | 0.0665 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138827 ave 138827 max 138827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138827 Ave neighs/atom = 1196.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564697 -10.204934 -10.204934 -1.8337895 0.60265897 -0.20057498 -5.9034526 -10.204934 0 1564700 -10.204935 -10.204935 1.21205 -1.2299138 0.34906791 4.516996 -10.204935 0 1564800 -10.204951 -10.204951 0.13928066 0.003129223 0.26601354 0.1486992 -10.204951 0 1564900 -10.204951 -10.204951 0.0094826585 0.0035014575 0.037595781 -0.012649264 -10.204951 0 1565000 -10.204951 -10.204951 -0.0035226169 -0.0037227323 -0.0046460932 -0.0021990252 -10.204951 0 1565100 -10.204951 -10.204951 0.00014767057 0.00027246874 0.00025531985 -8.4776888e-05 -10.204951 0 1565200 -10.204951 -10.204951 7.998752e-06 8.4759021e-06 8.3542751e-06 7.1660789e-06 -10.204951 0 1565300 -10.204951 -10.204951 1.1148326e-06 4.5636749e-07 6.0127533e-07 2.286855e-06 -10.204951 0 1565400 -10.204951 -10.204951 -1.0622359e-09 -1.897966e-09 -9.4907499e-09 8.2020081e-09 -10.204951 0 1565446 -10.204951 -10.204951 4.4295773e-10 -3.0800142e-09 -7.5699418e-10 5.1658816e-09 -10.204951 0 Loop time of 11.1982 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2049337541 -10.20495068 -10.20495068 Force two-norm initial, final = 0.0159104 1.69944e-11 Force max component initial, final = 0.0154971 1.35609e-11 Final line search alpha, max atom move = 1 1.35609e-11 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 97.85 Neigh | 0.0037417 | 0.0037417 | 0.0037417 | 0.0 | 0.03 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.55 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.175 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 1196.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565446 -10.206537 -10.206537 -3.3331881 1.0309623 -0.36650029 -10.664026 -10.206537 0 1565500 -10.20659 -10.20659 -0.064081759 -0.22330747 0.37506474 -0.34400255 -10.20659 0 1565600 -10.206591 -10.206591 0.0022351773 0.011946439 0.017499847 -0.022740754 -10.206591 0 1565700 -10.206591 -10.206591 0.0091664344 0.043229116 -0.057821574 0.042091762 -10.206591 0 1565800 -10.206591 -10.206591 5.5593451e-06 -5.82335e-05 7.7332656e-05 -2.4211199e-06 -10.206591 0 1565900 -10.206591 -10.206591 0.0012134312 0.00071660357 0.0020682628 0.00085542733 -10.206591 0 1566000 -10.206591 -10.206591 0.00054832556 0.0007419752 0.00023815462 0.00066484686 -10.206591 0 1566100 -10.206591 -10.206591 0.00036429983 0.00010408544 0.00068415231 0.00030466173 -10.206591 0 1566200 -10.206591 -10.206591 0.00025787168 0.00025209874 0.00032461292 0.00019690338 -10.206591 0 1566237 -10.206591 -10.206591 -6.6352896e-05 8.4009423e-06 -0.00019143473 -1.6024902e-05 -10.206591 0 Loop time of 11.8598 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 = -10.206537394 -10.2065914284 -10.2065914284 Force two-norm initial, final = 0.0287019 5.49703e-07 Force max component initial, final = 0.0279916 5.02419e-07 Final line search alpha, max atom move = 1 5.02419e-07 Iterations, force evaluations = 791 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.596 | 11.596 | 11.596 | 0.0 | 97.78 Neigh | 0.010957 | 0.010957 | 0.010957 | 0.0 | 0.09 Comm | 0.066413 | 0.066413 | 0.066413 | 0.0 | 0.56 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.01 Other | | 0.1849 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566237 -10.208887 -10.208887 -4.7655606 1.444547 -0.50250573 -15.238723 -10.208887 0 1566300 -10.208992 -10.208992 -0.74670414 -0.96344116 -0.32728941 -0.94938186 -10.208992 0 1566400 -10.208997 -10.208997 0.57593444 0.3347082 0.71625096 0.67684415 -10.208997 0 1566500 -10.208999 -10.208999 -0.044076218 -0.034695346 -0.1433534 0.045820088 -10.208999 0 1566600 -10.208999 -10.208999 -0.12998576 -0.17145273 0.14229705 -0.3608016 -10.208999 0 1566700 -10.208999 -10.208999 -0.027918262 -0.037083654 -0.013797542 -0.032873589 -10.208999 0 1566800 -10.208999 -10.208999 0.0026845272 -0.0080465175 0.0043275742 0.011772525 -10.208999 0 1566900 -10.208999 -10.208999 -0.001675913 -0.0015176982 -0.001135225 -0.0023748159 -10.208999 0 1566961 -10.208999 -10.208999 6.00103e-07 3.5000997e-05 -1.8807861e-05 -1.4392827e-05 -10.208999 0 Loop time of 10.8503 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2088870988 -10.2089992698 -10.2089992698 Force two-norm initial, final = 0.0410043 4.44383e-07 Force max component initial, final = 0.0399933 1.20565e-07 Final line search alpha, max atom move = 0.5 6.02826e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 97.70 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.17 Comm | 0.060512 | 0.060512 | 0.060512 | 0.0 | 0.56 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.01 Other | | 0.1695 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 1197.08 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 : 1566961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566961 -10.212008 -10.212008 -6.2486877 1.7009869 -0.64883587 -19.798214 -10.212008 0 1567000 -10.212187 -10.212187 -0.7121409 -0.34395408 -1.015034 -0.77743463 -10.212187 0 1567100 -10.2122 -10.2122 -0.0043312779 -0.030884018 -0.00011821011 0.018008395 -10.2122 0 1567200 -10.2122 -10.2122 -0.03783271 -0.13261589 -0.052100059 0.071217817 -10.2122 0 1567300 -10.2122 -10.2122 -0.0013790181 -0.00066412724 -0.004534413 0.0010614858 -10.2122 0 1567400 -10.2122 -10.2122 0.00013559634 0.00023135722 0.00024726423 -7.1832426e-05 -10.2122 0 1567500 -10.2122 -10.2122 -2.1686734e-05 -2.724861e-05 -2.06651e-05 -1.7146492e-05 -10.2122 0 1567600 -10.2122 -10.2122 1.1187295e-07 5.7024765e-08 8.22625e-08 1.9633158e-07 -10.2122 0 1567628 -10.2122 -10.2122 3.15635e-08 2.8071049e-08 2.7166095e-08 3.9453356e-08 -10.2122 0 Loop time of 10.044 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2120080589 -10.2121998743 -10.2121998743 Force two-norm initial, final = 0.0532218 1.46141e-10 Force max component initial, final = 0.0519477 1.0352e-10 Final line search alpha, max atom move = 1 1.0352e-10 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8012 | 9.8012 | 9.8012 | 0.0 | 97.58 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 0.29 Comm | 0.056807 | 0.056807 | 0.056807 | 0.0 | 0.57 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1556 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138961 ave 138961 max 138961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138961 Ave neighs/atom = 1197.94 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 : 1567628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567628 -10.215927 -10.215927 -7.6755561 1.8777963 -0.77315455 -24.13131 -10.215927 0 1567700 -10.216212 -10.216212 -2.1159019 -2.4087155 -1.1024171 -2.8365731 -10.216212 0 1567800 -10.216218 -10.216218 -0.075650245 -0.16515155 -0.11118476 0.049385582 -10.216218 0 1567900 -10.216218 -10.216218 0.012591574 0.013608316 0.013779783 0.010386623 -10.216218 0 1568000 -10.216218 -10.216218 -0.0025005222 -0.0049094182 0.00059300014 -0.0031851486 -10.216218 0 1568100 -10.216218 -10.216218 -0.00019776349 0.00026567512 -0.00053607721 -0.00032288838 -10.216218 0 1568200 -10.216218 -10.216218 -0.00035861233 0.00053768212 -0.0011044762 -0.00050904294 -10.216218 0 1568300 -10.216218 -10.216218 -0.00015170245 -0.00023243124 -6.6349101e-05 -0.00015632702 -10.216218 0 1568334 -10.216218 -10.216218 -1.7992042e-07 -5.1640906e-07 -1.0606313e-06 1.0372791e-06 -10.216218 0 Loop time of 10.6367 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.215927307 -10.2162184905 -10.2162184905 Force two-norm initial, final = 0.064827 1.36203e-07 Force max component initial, final = 0.0632983 2.94704e-08 Final line search alpha, max atom move = 0.5 1.47352e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.56 Neigh | 0.032761 | 0.032761 | 0.032761 | 0.0 | 0.31 Comm | 0.060197 | 0.060197 | 0.060197 | 0.0 | 0.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.1658 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 1568334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568334 -10.220659 -10.220659 -9.0741025 1.8768386 -0.87967228 -28.219474 -10.220659 0 1568400 -10.221058 -10.221058 2.3809605 1.3701623 3.3354879 2.4372313 -10.221058 0 1568500 -10.221066 -10.221066 -0.028120032 0.05782561 0.084508919 -0.22669463 -10.221066 0 1568600 -10.221066 -10.221066 -0.013085799 -0.010856394 -0.0097875824 -0.018613421 -10.221066 0 1568700 -10.221066 -10.221066 0.00047766766 0.0012565819 -3.5642896e-05 0.00021206396 -10.221066 0 1568800 -10.221066 -10.221066 0.00023632575 0.0014134429 -0.000231408 -0.00047305764 -10.221066 0 1568900 -10.221066 -10.221066 0.00047633962 -0.00040608309 0.0013621099 0.00047299203 -10.221066 0 1569000 -10.221066 -10.221066 0.00044433053 0.00079540384 0.0001402949 0.00039729286 -10.221066 0 1569100 -10.221066 -10.221066 0.0001860636 0.00024961226 0.00027923528 2.9343271e-05 -10.221066 0 1569170 -10.221066 -10.221066 -2.3640405e-05 -1.722167e-06 -3.1225615e-06 -6.6076488e-05 -10.221066 0 Loop time of 12.6329 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 = -10.2206589359 -10.2210657471 -10.2210657471 Force two-norm initial, final = 0.0757475 1.91445e-07 Force max component initial, final = 0.0739951 1.73263e-07 Final line search alpha, max atom move = 1 1.73263e-07 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 97.43 Neigh | 0.05488 | 0.05488 | 0.05488 | 0.0 | 0.43 Comm | 0.072378 | 0.072378 | 0.072378 | 0.0 | 0.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.01 Other | | 0.1958 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139073 ave 139073 max 139073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139073 Ave neighs/atom = 1198.91 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 : 1569170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569170 -10.226188 -10.226188 -10.338011 1.7666381 -0.92155392 -31.859116 -10.226188 0 1569200 -10.226676 -10.226676 0.40626742 0.53817362 0.17051628 0.51011236 -10.226676 0 1569300 -10.226718 -10.226718 -0.06946864 -0.039931814 0.070170884 -0.23864499 -10.226718 0 1569400 -10.226718 -10.226718 -0.027028902 -0.033385163 -0.0082114493 -0.039490094 -10.226718 0 1569500 -10.226718 -10.226718 -0.038778406 -0.059505746 -0.022406105 -0.034423367 -10.226718 0 1569600 -10.226718 -10.226718 -0.0026267871 -0.011704708 -0.0033755109 0.0071998573 -10.226718 0 1569700 -10.226718 -10.226718 -5.1515057e-05 -0.0003259314 5.2681763e-06 0.00016611806 -10.226718 0 1569800 -10.226718 -10.226718 -0.00021300337 -0.00023021861 -0.00021942927 -0.00018936221 -10.226718 0 1569876 -10.226718 -10.226718 2.8823823e-09 1.3327037e-08 -6.0001567e-09 1.3202671e-09 -10.226718 0 Loop time of 10.6691 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2261880903 -10.2267183334 -10.2267183334 Force two-norm initial, final = 0.085457 5.59657e-09 Force max component initial, final = 0.0835033 1.44809e-09 Final line search alpha, max atom move = 0.5 7.24045e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 97.27 Neigh | 0.062906 | 0.062906 | 0.062906 | 0.0 | 0.59 Comm | 0.062329 | 0.062329 | 0.062329 | 0.0 | 0.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138902 ave 138902 max 138902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138902 Ave neighs/atom = 1197.43 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 : 1569876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569876 -10.232436 -10.232436 -11.403236 1.4180824 -0.88638493 -34.741406 -10.232436 0 1569900 -10.233001 -10.233001 -1.2676863 -6.9219678 2.1612673 0.95764156 -10.233001 0 1570000 -10.233079 -10.233079 -0.018514046 -0.427878 0.39028058 -0.01794472 -10.233079 0 1570100 -10.23308 -10.23308 -0.079534383 -0.18305009 0.035573274 -0.091126329 -10.23308 0 1570200 -10.23308 -10.23308 -0.079048466 -0.011110188 -0.044766455 -0.18126876 -10.23308 0 1570300 -10.233081 -10.233081 -0.0082869218 0.0097404422 -0.051859853 0.017258645 -10.233081 0 1570400 -10.233081 -10.233081 0.00059182853 0.00073138116 -0.00029479716 0.0013389016 -10.233081 0 1570500 -10.233081 -10.233081 -0.00028639762 -0.00049228311 -0.00083432429 0.00046741455 -10.233081 0 1570511 -10.233081 -10.233081 -0.00071634363 0.00012439977 -0.0012090112 -0.0010644195 -10.233081 0 Loop time of 9.5909 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2324363257 -10.2330806446 -10.2330806446 Force two-norm initial, final = 0.0931186 4.23908e-06 Force max component initial, final = 0.0910146 3.1659e-06 Final line search alpha, max atom move = 1 3.1659e-06 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3233 | 9.3233 | 9.3233 | 0.0 | 97.21 Neigh | 0.062455 | 0.062455 | 0.062455 | 0.0 | 0.65 Comm | 0.056226 | 0.056226 | 0.056226 | 0.0 | 0.59 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.148 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138960 ave 138960 max 138960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138960 Ave neighs/atom = 1197.93 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 : 1570511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570511 -10.239211 -10.239211 -12.074218 0.770021 -0.70238168 -36.290295 -10.239211 0 1570600 -10.239924 -10.239924 0.19864224 -0.40800327 0.33159175 0.67233823 -10.239924 0 1570700 -10.239928 -10.239928 0.17241353 0.32807978 0.24544114 -0.056280337 -10.239928 0 1570800 -10.239929 -10.239929 0.0011316269 -0.0030829086 0.0052151739 0.0012626153 -10.239929 0 1570900 -10.239929 -10.239929 0.003718396 0.0050138404 0.001950434 0.0041909136 -10.239929 0 1571000 -10.239929 -10.239929 -0.0020749238 -0.0011307774 -0.0030631338 -0.0020308603 -10.239929 0 1571100 -10.239929 -10.239929 0.0008349542 0.0008432315 0.0006732044 0.0009884267 -10.239929 0 1571200 -10.239929 -10.239929 -0.00036454126 -0.00069019847 9.7426568e-05 -0.00050085189 -10.239929 0 1571217 -10.239929 -10.239929 1.278451e-07 -3.4275792e-08 2.1628947e-07 2.0152161e-07 -10.239929 0 Loop time of 10.6319 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2392105207 -10.2399285651 -10.2399285651 Force two-norm initial, final = 0.0972083 8.68681e-08 Force max component initial, final = 0.0950235 2.03094e-08 Final line search alpha, max atom move = 0.5 1.01547e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 97.45 Neigh | 0.044249 | 0.044249 | 0.044249 | 0.0 | 0.42 Comm | 0.060801 | 0.060801 | 0.060801 | 0.0 | 0.57 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139026 ave 139026 max 139026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139026 Ave neighs/atom = 1198.5 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 : 1571217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571217 -10.246128 -10.246128 -12.051293 -0.15684831 -0.27815206 -35.718879 -10.246128 0 1571300 -10.246824 -10.246824 0.7878621 -1.1220921 1.3148557 2.1708227 -10.246824 0 1571400 -10.246832 -10.246832 0.12165542 0.29188813 0.29743418 -0.22435606 -10.246832 0 1571500 -10.246834 -10.246834 0.14838997 0.2196474 -0.18427562 0.40979812 -10.246834 0 1571600 -10.246835 -10.246835 0.081666858 -0.049195427 -0.19326807 0.48746407 -10.246835 0 1571700 -10.246835 -10.246835 -0.015173426 0.0042635318 -0.020158491 -0.029625318 -10.246835 0 1571800 -10.246835 -10.246835 0.002214779 0.0029663732 0.00098487762 0.0026930863 -10.246835 0 1571900 -10.246835 -10.246835 -0.0025113884 -0.0017603741 -0.0036599164 -0.0021138747 -10.246835 0 1571923 -10.246835 -10.246835 3.3070582e-06 -1.032772e-05 4.2421214e-05 -2.217232e-05 -10.246835 0 Loop time of 10.6759 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2461275827 -10.2468350101 -10.2468350101 Force two-norm initial, final = 0.0956562 1.69796e-06 Force max component initial, final = 0.0934781 3.84899e-07 Final line search alpha, max atom move = 0.5 1.92449e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.408 | 10.408 | 10.408 | 0.0 | 97.49 Neigh | 0.040413 | 0.040413 | 0.040413 | 0.0 | 0.38 Comm | 0.060832 | 0.060832 | 0.060832 | 0.0 | 0.57 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.1655 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 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 : 1571923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571923 -10.252539 -10.252539 -10.988246 -1.43176 0.465582 -31.998559 -10.252539 0 1572000 -10.253102 -10.253102 0.066665686 -0.19768542 1.3201774 -0.9224949 -10.253102 0 1572100 -10.253112 -10.253112 0.1302033 0.058582501 0.27189692 0.060130495 -10.253112 0 1572200 -10.253112 -10.253112 0.035848244 0.018652831 0.088472132 0.00041976856 -10.253112 0 1572300 -10.253112 -10.253112 0.0042664578 0.018892964 -0.022991611 0.01689802 -10.253112 0 1572400 -10.253112 -10.253112 0.001481614 0.0019535983 0.00016421457 0.0023270293 -10.253112 0 1572500 -10.253112 -10.253112 -6.8099095e-05 6.8945178e-05 -0.00028427398 1.1031513e-05 -10.253112 0 1572509 -10.253112 -10.253112 -8.3998191e-05 -9.8563697e-05 -0.00018714273 3.3711854e-05 -10.253112 0 Loop time of 8.8354 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2525392796 -10.2531122031 -10.2531122031 Force two-norm initial, final = 0.0857983 6.26163e-07 Force max component initial, final = 0.0836993 4.89307e-07 Final line search alpha, max atom move = 1 4.89307e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5946 | 8.5946 | 8.5946 | 0.0 | 97.27 Neigh | 0.052157 | 0.052157 | 0.052157 | 0.0 | 0.59 Comm | 0.051527 | 0.051527 | 0.051527 | 0.0 | 0.58 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.01 Other | | 0.1364 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139256 ave 139256 max 139256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139256 Ave neighs/atom = 1200.48 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572509 -10.25754 -10.25754 -8.4725635 -2.8205555 1.6293032 -24.226438 -10.25754 0 1572600 -10.257867 -10.257867 -0.35737434 -1.5374375 0.59597293 -0.13065849 -10.257867 0 1572700 -10.257869 -10.257869 0.032655197 0.0245161 0.026225264 0.047224227 -10.257869 0 1572800 -10.25787 -10.25787 0.00099353904 0.00036480438 0.00022521519 0.0023905975 -10.25787 0 1572900 -10.25787 -10.25787 0.00029247405 0.0012240771 -0.00024237602 -0.00010427896 -10.25787 0 1573000 -10.25787 -10.25787 -3.954563e-05 -0.00029932304 -0.00055206269 0.00073274884 -10.25787 0 1573100 -10.25787 -10.25787 -8.028904e-05 -0.00011577856 -5.6907448e-05 -6.8181114e-05 -10.25787 0 1573200 -10.25787 -10.25787 -8.7985826e-06 -2.3989142e-05 3.7843738e-05 -4.0250344e-05 -10.25787 0 1573213 -10.25787 -10.25787 -1.95512e-06 1.0569565e-05 8.8206669e-06 -2.5255592e-05 -10.25787 0 Loop time of 10.5798 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575401145 -10.257869534 -10.257869534 Force two-norm initial, final = 0.0654732 9.32348e-08 Force max component initial, final = 0.0633416 6.60372e-08 Final line search alpha, max atom move = 0.5 3.30186e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.314 | 10.314 | 10.314 | 0.0 | 97.49 Neigh | 0.04035 | 0.04035 | 0.04035 | 0.0 | 0.38 Comm | 0.060432 | 0.060432 | 0.060432 | 0.0 | 0.57 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139413 ave 139413 max 139413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139413 Ave neighs/atom = 1201.84 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 : 1573213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573213 -10.260201 -10.260201 -4.5016398 -4.1819156 3.1216518 -12.444656 -10.260201 0 1573300 -10.260292 -10.260292 -0.029376137 0.080078905 -0.17942731 0.011219998 -10.260292 0 1573400 -10.260293 -10.260293 -0.0034748642 -0.0021118861 0.031521207 -0.039833914 -10.260293 0 1573500 -10.260293 -10.260293 0.0048707174 -0.045666245 0.034148015 0.026130383 -10.260293 0 1573600 -10.260293 -10.260293 0.054930335 0.07346405 0.071374776 0.019952178 -10.260293 0 1573700 -10.260293 -10.260293 -0.0026072106 -0.0049932927 -0.0025939909 -0.00023434814 -10.260293 0 1573800 -10.260293 -10.260293 7.4500345e-05 9.4399745e-05 5.912897e-05 6.9972319e-05 -10.260293 0 1573900 -10.260293 -10.260293 -3.2268591e-06 -2.377618e-06 -4.5854222e-06 -2.717537e-06 -10.260293 0 1573919 -10.260293 -10.260293 4.3244529e-10 -2.3575402e-09 1.9576752e-10 3.4591085e-09 -10.260293 0 Loop time of 10.6483 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2602013786 -10.2602930871 -10.2602930871 Force two-norm initial, final = 0.0360894 2.58669e-10 Force max component initial, final = 0.0325269 5.60643e-11 Final line search alpha, max atom move = 0.5 2.80322e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 97.67 Neigh | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.21 Comm | 0.059473 | 0.059473 | 0.059473 | 0.0 | 0.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.01 Other | | 0.1656 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139460 ave 139460 max 139460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139460 Ave neighs/atom = 1202.24 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 : 1573919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573919 -10.260054 -10.260054 0.31591283 -5.1914919 4.6353251 1.5039053 -10.260054 0 1574000 -10.260065 -10.260065 -0.044801104 -0.060572895 -0.031528928 -0.04230149 -10.260065 0 1574100 -10.260065 -10.260065 -0.0094253251 -0.007093983 -0.053670503 0.032488511 -10.260065 0 1574200 -10.260065 -10.260065 -0.004363061 -0.060899814 -0.0057386722 0.053549303 -10.260065 0 1574300 -10.260065 -10.260065 -0.0072126461 0.001461945 -0.01082653 -0.012273354 -10.260065 0 1574400 -10.260065 -10.260065 0.0036166402 -0.0058741698 0.0029609128 0.013763178 -10.260065 0 1574500 -10.260065 -10.260065 8.7660448e-05 5.8990307e-05 0.00042448225 -0.00022049122 -10.260065 0 1574600 -10.260065 -10.260065 -1.249425e-05 -4.6469183e-06 -3.3198238e-05 3.62407e-07 -10.260065 0 1574625 -10.260065 -10.260065 -3.8421269e-08 -7.2908739e-08 -2.9920337e-08 -1.243473e-08 -10.260065 0 Loop time of 10.615 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2600544168 -10.2600652658 -10.2600652658 Force two-norm initial, final = 0.0187772 2.13783e-08 Force max component initial, final = 0.0135669 5.46879e-09 Final line search alpha, max atom move = 0.5 2.73439e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 97.86 Neigh | 0.0037317 | 0.0037317 | 0.0037317 | 0.0 | 0.04 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 0.55 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139484 ave 139484 max 139484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139484 Ave neighs/atom = 1202.45 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 : 1574625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574625 -10.257448 -10.257448 4.799717 -5.7065676 5.8139827 14.291736 -10.257448 0 1574700 -10.257552 -10.257552 0.27220649 0.24437931 0.3039827 0.26825747 -10.257552 0 1574800 -10.257555 -10.257555 0.01235744 0.031230398 0.0048631525 0.00097876868 -10.257555 0 1574900 -10.257555 -10.257555 0.0012200447 0.019117838 -0.015922471 0.00046476699 -10.257555 0 1575000 -10.257555 -10.257555 0.0054084692 0.0089018893 0.0118559 -0.0045323818 -10.257555 0 1575100 -10.257555 -10.257555 0.0055009594 0.0036507554 0.009787361 0.0030647617 -10.257555 0 1575200 -10.257555 -10.257555 0.00053850109 0.00027776798 0.00046343232 0.00087430297 -10.257555 0 1575300 -10.257555 -10.257555 -6.8867256e-05 0.00015076654 0.00010964243 -0.00046701074 -10.257555 0 1575400 -10.257555 -10.257555 -3.4314809e-05 2.8341104e-05 -3.9806365e-05 -9.1479165e-05 -10.257555 0 1575500 -10.257555 -10.257555 2.88639e-05 3.4224628e-05 1.7999814e-05 3.4367257e-05 -10.257555 0 1575600 -10.257555 -10.257555 -1.7135331e-07 -2.9346051e-07 -7.384201e-07 5.1782068e-07 -10.257555 0 1575692 -10.257555 -10.257555 -2.6395404e-09 -2.396692e-09 -2.9768932e-09 -2.5450361e-09 -10.257555 0 Loop time of 16.0795 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574475407 -10.2575549526 -10.2575549526 Force two-norm initial, final = 0.0438552 2.00586e-11 Force max component initial, final = 0.037349 7.77987e-12 Final line search alpha, max atom move = 0.5 3.88994e-12 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 97.71 Neigh | 0.029518 | 0.029518 | 0.029518 | 0.0 | 0.18 Comm | 0.089557 | 0.089557 | 0.089557 | 0.0 | 0.56 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.01 Other | | 0.2484 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139438 ave 139438 max 139438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139438 Ave neighs/atom = 1202.05 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 : 1575692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575692 -10.253315 -10.253315 7.9177253 -5.7279289 6.3062197 23.174885 -10.253315 0 1575700 -10.25349 -10.25349 -1.0842878 -0.48154424 -1.3761385 -1.3951806 -10.25349 0 1575800 -10.253564 -10.253564 -0.49787734 -1.873416 0.51569268 -0.13590872 -10.253564 0 1575900 -10.25357 -10.25357 0.23392209 -0.070723754 0.61228726 0.16020276 -10.25357 0 1576000 -10.253571 -10.253571 -0.056903256 0.025553964 0.016095134 -0.21235887 -10.253571 0 1576100 -10.253571 -10.253571 -0.0061012299 0.003612501 -0.038381747 0.016465557 -10.253571 0 1576200 -10.253571 -10.253571 0.020395722 0.020434852 0.01133071 0.029421603 -10.253571 0 1576300 -10.253571 -10.253571 -0.011399224 -0.011337632 -0.0064906698 -0.01636937 -10.253571 0 1576400 -10.253571 -10.253571 -0.00010071637 0.0035769895 -0.0027596672 -0.0011194714 -10.253571 0 1576500 -10.253571 -10.253571 0.0040512667 0.0032287831 0.0030240706 0.0059009465 -10.253571 0 1576600 -10.253571 -10.253571 0.00052982628 0.00052174478 0.00062346655 0.0004442675 -10.253571 0 1576700 -10.253571 -10.253571 4.139294e-05 6.1205649e-05 5.9930774e-05 3.0423972e-06 -10.253571 0 1576757 -10.253571 -10.253571 5.6336914e-06 5.5663914e-06 5.9092311e-06 5.4254516e-06 -10.253571 0 Loop time of 16.0354 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2533145389 -10.2535711968 -10.2535711968 Force two-norm initial, final = 0.0659698 2.86814e-08 Force max component initial, final = 0.0605734 1.54476e-08 Final line search alpha, max atom move = 0.5 7.72378e-09 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 97.77 Neigh | 0.018445 | 0.018445 | 0.018445 | 0.0 | 0.12 Comm | 0.088989 | 0.088989 | 0.088989 | 0.0 | 0.55 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.2487 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 1200.02 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 : 1576757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576757 -10.257193 -10.257193 -6.9586623 -1.3591966 0.17172063 -19.688511 -10.257193 0 1576800 -10.257394 -10.257394 -0.12960305 0.56409902 -0.7406672 -0.21224097 -10.257394 0 1576900 -10.257403 -10.257403 -0.040163354 -0.30768913 -0.01720536 0.20440443 -10.257403 0 1577000 -10.257403 -10.257403 -0.027934982 -0.023538741 -0.025689878 -0.034576327 -10.257403 0 1577100 -10.257403 -10.257403 0.018657971 0.04954771 0.012102815 -0.005676612 -10.257403 0 1577200 -10.257403 -10.257403 0.009806903 0.0064403055 0.00052559522 0.022454808 -10.257403 0 1577300 -10.257403 -10.257403 -0.0041811024 0.0078551437 -0.0043395055 -0.016058945 -10.257403 0 1577400 -10.257403 -10.257403 -0.002231579 -0.0027260813 -0.0022292208 -0.0017394349 -10.257403 0 1577500 -10.257403 -10.257403 -0.00021768451 9.0023571e-05 -8.9682369e-05 -0.00065339473 -10.257403 0 1577600 -10.257403 -10.257403 -0.00013371478 -0.00019937644 -0.000165458 -3.630992e-05 -10.257403 0 1577700 -10.257403 -10.257403 9.0297966e-06 4.5540598e-06 5.8762398e-06 1.665909e-05 -10.257403 0 1577800 -10.257403 -10.257403 2.4497966e-08 5.1706422e-08 3.5899393e-08 -1.4111919e-08 -10.257403 0 1577812 -10.257403 -10.257403 -5.1019555e-09 -1.018474e-09 -9.6943963e-10 -1.3317953e-08 -10.257403 0 Loop time of 15.9365 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2571934357 -10.2574032769 -10.2574032769 Force two-norm initial, final = 0.0528662 6.42321e-11 Force max component initial, final = 0.0514745 3.48209e-11 Final line search alpha, max atom move = 0.5 1.74104e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 97.72 Neigh | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.16 Comm | 0.088642 | 0.088642 | 0.088642 | 0.0 | 0.56 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.2469 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139354 ave 139354 max 139354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139354 Ave neighs/atom = 1201.33 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 : 1577812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577812 -10.25285 -10.25285 8.5549266 -6.1304989 7.0386829 24.756596 -10.25285 0 1577900 -10.253134 -10.253134 -0.096087145 0.45904506 -0.12185253 -0.62545396 -10.253134 0 1578000 -10.253138 -10.253138 -0.195939 -0.22286699 -0.2631721 -0.10177791 -10.253138 0 1578100 -10.253138 -10.253138 -0.19107259 -0.17729733 -0.25687238 -0.13904807 -10.253138 0 1578200 -10.253139 -10.253139 -0.00061214953 0.0034088864 -0.0040751921 -0.001170143 -10.253139 0 1578300 -10.253139 -10.253139 -0.0058028241 -0.0084965823 -0.0043560981 -0.0045557917 -10.253139 0 1578400 -10.253139 -10.253139 1.0645345e-05 -9.1523684e-05 8.6383542e-05 3.7076177e-05 -10.253139 0 1578500 -10.253139 -10.253139 -2.9813107e-05 -1.6113891e-05 -4.9704284e-05 -2.3621145e-05 -10.253139 0 1578518 -10.253139 -10.253139 -1.4258907e-08 -2.7008131e-08 3.8822341e-08 -5.4590931e-08 -10.253139 0 Loop time of 10.6883 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2528500324 -10.2531390842 -10.2531390842 Force two-norm initial, final = 0.0706738 1.62642e-08 Force max component initial, final = 0.0647078 4.04602e-09 Final line search alpha, max atom move = 0.5 2.02301e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.68 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.21 Comm | 0.059669 | 0.059669 | 0.059669 | 0.0 | 0.56 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.1656 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139514 ave 139514 max 139514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139514 Ave neighs/atom = 1202.71 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 : 1578518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578518 -10.248392 -10.248392 9.0508397 -5.4148426 6.4385185 26.128843 -10.248392 0 1578600 -10.248703 -10.248703 -0.10150332 -0.38769957 -0.44936424 0.53255386 -10.248703 0 1578700 -10.248706 -10.248706 0.0061547943 0.0025352798 0.0053799563 0.010549147 -10.248706 0 1578800 -10.248706 -10.248706 -0.0040948021 -0.0033526222 -0.0080960768 -0.00083570725 -10.248706 0 1578878 -10.248706 -10.248706 0.00016308791 0.00031529122 1.3909364e-05 0.00016006315 -10.248706 0 Loop time of 5.44422 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2483921357 -10.2487061019 -10.2487061019 Force two-norm initial, final = 0.0733662 1.03549e-06 Force max component initial, final = 0.0683142 8.24702e-07 Final line search alpha, max atom move = 0.5 4.12351e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3103 | 5.3103 | 5.3103 | 0.0 | 97.54 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.34 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Other | | 0.08418 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139402 ave 139402 max 139402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139402 Ave neighs/atom = 1201.74 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 : 1578878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578878 -10.244315 -10.244315 8.4640615 -4.6133099 5.5036734 24.501821 -10.244315 0 1578900 -10.244557 -10.244557 -0.015749493 -0.72682298 0.13413085 0.54544365 -10.244557 0 1579000 -10.244587 -10.244587 -0.11929432 -0.049370079 0.11389412 -0.42240699 -10.244587 0 1579100 -10.244588 -10.244588 0.02099256 -0.097984194 0.042959695 0.11800218 -10.244588 0 1579200 -10.244588 -10.244588 0.038929321 0.11993569 0.1244359 -0.12758363 -10.244588 0 1579300 -10.244589 -10.244589 0.0074972061 -0.00033968807 0.021628544 0.0012027627 -10.244589 0 1579400 -10.244589 -10.244589 0.0033753038 0.00049084965 0.0033426486 0.0062924131 -10.244589 0 1579500 -10.244589 -10.244589 -0.0023837283 -0.0031640731 -0.0027849021 -0.0012022095 -10.244589 0 1579600 -10.244589 -10.244589 0.00046984832 0.00060882815 0.00066833335 0.00013238346 -10.244589 0 1579700 -10.244589 -10.244589 -0.0002616037 -2.8753344e-05 -0.00050222257 -0.0002538352 -10.244589 0 1579708 -10.244589 -10.244589 -0.00012053064 0.0002933587 -0.00059081538 -6.4135256e-05 -10.244589 0 Loop time of 12.527 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2443153461 -10.2445886116 -10.2445886116 Force two-norm initial, final = 0.0682607 1.7374e-06 Force max component initial, final = 0.0640803 1.54555e-06 Final line search alpha, max atom move = 1 1.54555e-06 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.236 | 12.236 | 12.236 | 0.0 | 97.68 Neigh | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.21 Comm | 0.070234 | 0.070234 | 0.070234 | 0.0 | 0.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.01 Other | | 0.1941 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139310 ave 139310 max 139310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139310 Ave neighs/atom = 1200.95 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 : 1579708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579708 -10.240868 -10.240868 7.2630397 -3.7087075 4.4528581 21.044969 -10.240868 0 1579800 -10.241069 -10.241069 0.066246642 0.45592736 -0.33870803 0.081520593 -10.241069 0 1579900 -10.24107 -10.24107 -0.031147559 0.013543206 -0.027940299 -0.079045585 -10.24107 0 1580000 -10.24107 -10.24107 0.0090685674 0.028911312 -0.00041422756 -0.0012913817 -10.24107 0 1580100 -10.24107 -10.24107 0.0029983293 -0.0037808505 -9.9830115e-05 0.012875669 -10.24107 0 1580200 -10.24107 -10.24107 -0.0012162106 -0.0014178988 -0.0011810927 -0.0010496403 -10.24107 0 1580300 -10.24107 -10.24107 6.539359e-06 1.9058491e-05 1.5878738e-05 -1.5319152e-05 -10.24107 0 1580400 -10.24107 -10.24107 1.0637582e-05 8.2829643e-06 3.9318357e-06 1.9697946e-05 -10.24107 0 1580500 -10.24107 -10.24107 8.4206252e-08 -5.1777672e-07 -2.2974641e-07 1.0001419e-06 -10.24107 0 1580600 -10.24107 -10.24107 2.6787283e-08 2.993339e-08 2.9233155e-08 2.1195306e-08 -10.24107 0 1580700 -10.24107 -10.24107 4.6214797e-10 5.6835943e-09 6.7602018e-09 -1.1057352e-08 -10.24107 0 1580781 -10.24107 -10.24107 -5.0605332e-10 -5.9992e-10 -3.7235014e-10 -5.4588982e-10 -10.24107 0 Loop time of 16.192 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.240868111 -10.2410697355 -10.2410697355 Force two-norm initial, final = 0.0583672 3.16875e-12 Force max component initial, final = 0.055056 1.56998e-12 Final line search alpha, max atom move = 1 1.56998e-12 Iterations, force evaluations = 1073 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 97.77 Neigh | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.11 Comm | 0.08961 | 0.08961 | 0.08961 | 0.0 | 0.55 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.01 Other | | 0.2514 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139268 ave 139268 max 139268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139268 Ave neighs/atom = 1200.59 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 : 1580781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580781 -10.238173 -10.238173 5.6906461 -2.8508673 3.3337065 16.589099 -10.238173 0 1580800 -10.238287 -10.238287 -2.5436831 -4.1920088 -4.4737145 1.034674 -10.238287 0 1580900 -10.238299 -10.238299 -0.0016694546 -0.0060098531 0.0099061299 -0.0089046405 -10.238299 0 1581000 -10.238299 -10.238299 0.0043643921 0.011696586 0.002768615 -0.0013720247 -10.238299 0 1581100 -10.238299 -10.238299 0.0036609137 0.0023853992 0.0056751078 0.0029222341 -10.238299 0 1581200 -10.238299 -10.238299 -0.0011601854 -0.00087248944 -0.0013021872 -0.0013058797 -10.238299 0 1581300 -10.238299 -10.238299 0.00096338157 0.0018019953 0.0023460848 -0.0012579354 -10.238299 0 1581400 -10.238299 -10.238299 0.00016864496 -4.3852641e-05 0.00013927454 0.00041051299 -10.238299 0 1581500 -10.238299 -10.238299 -0.00025316156 -0.00013683817 -0.00086899552 0.00024634901 -10.238299 0 1581600 -10.238299 -10.238299 -5.472798e-05 -8.8885666e-05 -1.655937e-05 -5.8738903e-05 -10.238299 0 1581700 -10.238299 -10.238299 -4.2521905e-07 1.3512976e-07 -3.8533491e-07 -1.025452e-06 -10.238299 0 1581800 -10.238299 -10.238299 -1.0664915e-06 -7.2220937e-07 -1.6909373e-06 -7.8632781e-07 -10.238299 0 1581820 -10.238299 -10.238299 -1.7395226e-10 -3.1142465e-08 2.9822572e-08 7.9803643e-10 -10.238299 0 Loop time of 15.6666 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.238172644 -10.2382988332 -10.2382988332 Force two-norm initial, final = 0.0458883 6.88277e-10 Force max component initial, final = 0.0434103 1.43611e-10 Final line search alpha, max atom move = 0.5 7.18054e-11 Iterations, force evaluations = 1039 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.316 | 15.316 | 15.316 | 0.0 | 97.76 Neigh | 0.018565 | 0.018565 | 0.018565 | 0.0 | 0.12 Comm | 0.086701 | 0.086701 | 0.086701 | 0.0 | 0.55 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.2435 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139220 ave 139220 max 139220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139220 Ave neighs/atom = 1200.17 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 : 1581820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581820 -10.236285 -10.236285 3.9981435 -1.9410061 2.2899017 11.645535 -10.236285 0 1581900 -10.236347 -10.236347 -0.0183215 -0.0030599206 -0.10587974 0.053975158 -10.236347 0 1582000 -10.236348 -10.236348 -0.011327597 -0.033970906 0.042035878 -0.042047763 -10.236348 0 1582100 -10.236348 -10.236348 -0.010625973 0.011899472 -0.055810254 0.012032863 -10.236348 0 1582200 -10.236348 -10.236348 -0.033785616 0.0062440896 -0.17891806 0.071317126 -10.236348 0 1582300 -10.236348 -10.236348 2.8505779e-05 0.00030637223 -6.2792559e-05 -0.00015806234 -10.236348 0 1582400 -10.236348 -10.236348 2.1423925e-06 -1.4699903e-06 3.2174823e-06 4.6796856e-06 -10.236348 0 1582500 -10.236348 -10.236348 9.7981445e-08 5.243391e-08 2.4547032e-07 -3.9598959e-09 -10.236348 0 1582600 -10.236348 -10.236348 -2.5709989e-09 1.2577227e-08 -3.9545466e-09 -1.6335677e-08 -10.236348 0 1582633 -10.236348 -10.236348 1.1072102e-09 -3.5109798e-10 1.1531999e-08 -7.8592701e-09 -10.236348 0 Loop time of 12.2493 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2362849905 -10.2363483017 -10.2363483017 Force two-norm initial, final = 0.0321683 3.838e-11 Force max component initial, final = 0.0304805 3.01874e-11 Final line search alpha, max atom move = 1 3.01874e-11 Iterations, force evaluations = 813 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 97.74 Neigh | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.15 Comm | 0.068128 | 0.068128 | 0.068128 | 0.0 | 0.56 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.01 Other | | 0.1898 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139287 ave 139287 max 139287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139287 Ave neighs/atom = 1200.75 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582633 -10.235229 -10.235229 2.2244887 -1.0872878 1.2473302 6.5134237 -10.235229 0 1582700 -10.235248 -10.235248 -0.045863512 -0.1143167 -0.078496902 0.055223064 -10.235248 0 1582800 -10.235249 -10.235249 -0.021864631 -0.015029435 -0.045644819 -0.0049196395 -10.235249 0 1582900 -10.235249 -10.235249 -0.10213983 -0.1028522 -0.031022248 -0.17254505 -10.235249 0 1583000 -10.235249 -10.235249 0.011111009 -0.013518272 0.038885633 0.0079656668 -10.235249 0 1583100 -10.235249 -10.235249 -0.020561902 -0.018785785 -0.020800815 -0.022099105 -10.235249 0 1583200 -10.235249 -10.235249 -0.0016707724 -0.0026846708 -0.0028713416 0.00054369524 -10.235249 0 1583300 -10.235249 -10.235249 0.00025038351 -0.00088109765 -0.00015939704 0.0017916452 -10.235249 0 1583400 -10.235249 -10.235249 4.4231736e-05 6.4000627e-05 6.1263143e-05 7.4314384e-06 -10.235249 0 1583500 -10.235249 -10.235249 4.1875984e-07 -6.3945357e-07 6.2946148e-07 1.2662716e-06 -10.235249 0 1583600 -10.235249 -10.235249 -2.4067667e-07 -2.649181e-07 -1.8245119e-07 -2.7466072e-07 -10.235249 0 1583695 -10.235249 -10.235249 9.9214945e-11 1.2226444e-10 2.1422428e-10 -3.8843893e-11 -10.235249 0 Loop time of 16.0089 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.235228524 -10.2352492743 -10.2352492743 Force two-norm initial, final = 0.0179902 2.00467e-12 Force max component initial, final = 0.0170505 5.6083e-13 Final line search alpha, max atom move = 0.5 2.80415e-13 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.66 | 15.66 | 15.66 | 0.0 | 97.82 Neigh | 0.011096 | 0.011096 | 0.011096 | 0.0 | 0.07 Comm | 0.088341 | 0.088341 | 0.088341 | 0.0 | 0.55 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2476 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139258 ave 139258 max 139258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139258 Ave neighs/atom = 1200.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583695 -10.235011 -10.235011 0.48862558 -0.21231609 0.27892075 1.3992721 -10.235011 0 1583700 -10.235012 -10.235012 -0.28775677 -0.021263171 -0.31973567 -0.52227147 -10.235012 0 1583800 -10.235013 -10.235013 0.004385123 0.002240367 0.010949784 -3.4782307e-05 -10.235013 0 1583900 -10.235013 -10.235013 -0.00081071453 -0.0017999583 -0.0015493092 0.00091712383 -10.235013 0 1583910 -10.235013 -10.235013 0.00032192627 -0.00075070311 0.00023099849 0.0014854834 -10.235013 0 Loop time of 3.24374 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.235011204 -10.2350130949 -10.2350130949 Force two-norm initial, final = 0.00394126 4.54371e-06 Force max component initial, final = 0.00366327 3.88896e-06 Final line search alpha, max atom move = 1 3.88896e-06 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1752 | 3.1752 | 3.1752 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.55 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Other | | 0.05043 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139236 ave 139236 max 139236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139236 Ave neighs/atom = 1200.31 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 : 1583910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583910 -10.235634 -10.235634 -1.2352349 0.60605974 -0.68326336 -3.6285011 -10.235634 0 1584000 -10.235641 -10.235641 -0.054364802 -0.057908836 -0.059875968 -0.045309604 -10.235641 0 1584100 -10.235641 -10.235641 0.0050832653 0.0061771393 -0.0070624018 0.016135058 -10.235641 0 1584200 -10.235641 -10.235641 0.0083504272 0.01030126 0.020056604 -0.0053065825 -10.235641 0 1584300 -10.235641 -10.235641 7.5506032e-06 -0.0004220374 0.00043310575 1.1583463e-05 -10.235641 0 1584400 -10.235641 -10.235641 0.00029788671 0.00021391741 5.2558946e-05 0.00062718377 -10.235641 0 1584500 -10.235641 -10.235641 7.9321023e-05 6.7259831e-05 7.6599291e-05 9.4103946e-05 -10.235641 0 1584600 -10.235641 -10.235641 0.00017763974 0.00041179121 0.0003228407 -0.00020171269 -10.235641 0 1584621 -10.235641 -10.235641 -2.1174616e-07 -6.9488873e-06 -1.1650226e-05 1.7963875e-05 -10.235641 0 Loop time of 10.6706 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.235633659 -10.2356409312 -10.2356409312 Force two-norm initial, final = 0.0100347 8.96645e-08 Force max component initial, final = 0.00949952 4.70301e-08 Final line search alpha, max atom move = 0.5 2.35151e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 97.86 Neigh | 0.003756 | 0.003756 | 0.003756 | 0.0 | 0.04 Comm | 0.058868 | 0.058868 | 0.058868 | 0.0 | 0.55 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139302 ave 139302 max 139302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139302 Ave neighs/atom = 1200.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584621 -10.237092 -10.237092 -2.8247165 1.4745213 -1.5957004 -8.3529704 -10.237092 0 1584700 -10.237127 -10.237127 -0.024924581 -0.41820428 -0.0069406418 0.35037118 -10.237127 0 1584800 -10.237128 -10.237128 -0.0098472939 -0.057977742 -0.089972356 0.11840822 -10.237128 0 1584900 -10.237128 -10.237128 -0.0015510302 0.0058676401 -0.0049551097 -0.005565621 -10.237128 0 1585000 -10.237128 -10.237128 0.0022738616 -0.0010989433 0.00082104472 0.0070994833 -10.237128 0 1585100 -10.237128 -10.237128 -0.00092778064 -0.0019235579 -0.0026107979 0.0017510138 -10.237128 0 1585200 -10.237128 -10.237128 -0.00044358637 -0.00011265196 0.00041976706 -0.0016378742 -10.237128 0 1585300 -10.237128 -10.237128 0.00061432891 -0.00042722095 0.00016102281 0.0021091849 -10.237128 0 1585400 -10.237128 -10.237128 0.00021092571 9.5916152e-06 9.3679094e-05 0.00052950643 -10.237128 0 1585500 -10.237128 -10.237128 2.9527423e-05 1.2927759e-05 -3.6567763e-05 0.00011222227 -10.237128 0 1585600 -10.237128 -10.237128 1.6972308e-05 -2.6328988e-05 -3.89797e-05 0.00011622561 -10.237128 0 1585656 -10.237128 -10.237128 -1.3516146e-05 -1.5003873e-05 -1.1611913e-05 -1.3932652e-05 -10.237128 0 Loop time of 15.581 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2370922873 -10.2371280694 -10.2371280694 Force two-norm initial, final = 0.0231002 6.37064e-08 Force max component initial, final = 0.0218672 3.92733e-08 Final line search alpha, max atom move = 1 3.92733e-08 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 97.81 Neigh | 0.011078 | 0.011078 | 0.011078 | 0.0 | 0.07 Comm | 0.086226 | 0.086226 | 0.086226 | 0.0 | 0.55 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.01 Other | | 0.243 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139292 ave 139292 max 139292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139292 Ave neighs/atom = 1200.79 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585656 -10.239372 -10.239372 -4.4236191 2.2073616 -2.5247284 -12.953491 -10.239372 0 1585700 -10.239454 -10.239454 0.26582833 0.39597539 -0.71722423 1.1187338 -10.239454 0 1585800 -10.239456 -10.239456 -0.061362518 -0.017147161 -0.038969288 -0.1279711 -10.239456 0 1585900 -10.239456 -10.239456 0.075000914 0.18963546 -0.082488794 0.11785607 -10.239456 0 1586000 -10.239457 -10.239457 -0.044748105 -0.019689909 -0.084338585 -0.030215822 -10.239457 0 1586100 -10.239457 -10.239457 -0.00015426675 0.002221463 -0.0030792144 0.0003949512 -10.239457 0 1586200 -10.239457 -10.239457 0.00016039186 0.00058978966 -0.00047547203 0.00036685797 -10.239457 0 1586300 -10.239457 -10.239457 0.00027675081 0.0004332063 7.0690728e-05 0.0003263554 -10.239457 0 1586400 -10.239457 -10.239457 -0.0004658038 -0.00085387866 -9.4312278e-05 -0.00044922048 -10.239457 0 1586500 -10.239457 -10.239457 -1.8000173e-05 6.7583969e-07 -4.5991762e-05 -8.6845967e-06 -10.239457 0 1586600 -10.239457 -10.239457 4.4507951e-07 1.5995928e-06 -7.4328105e-07 4.7892676e-07 -10.239457 0 1586700 -10.239457 -10.239457 1.6495917e-08 -8.6690951e-09 4.5851467e-08 1.2305378e-08 -10.239457 0 1586800 -10.239457 -10.239457 -8.6156467e-10 -4.5309359e-10 -7.2619524e-10 -1.4054052e-09 -10.239457 0 1586810 -10.239457 -10.239457 8.5477778e-10 1.7291792e-09 1.0281428e-09 -1.9298867e-10 -10.239457 0 Loop time of 17.3956 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2393716787 -10.2394568111 -10.2394568111 Force two-norm initial, final = 0.0357887 5.69887e-12 Force max component initial, final = 0.0339071 4.52533e-12 Final line search alpha, max atom move = 1 4.52533e-12 Iterations, force evaluations = 1154 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 97.79 Neigh | 0.016004 | 0.016004 | 0.016004 | 0.0 | 0.09 Comm | 0.09596 | 0.09596 | 0.09596 | 0.0 | 0.55 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.2704 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139332 ave 139332 max 139332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139332 Ave neighs/atom = 1201.14 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 : 1586810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586810 -10.242431 -10.242431 -5.8551032 2.942219 -3.4342799 -17.073249 -10.242431 0 1586900 -10.24258 -10.24258 0.0088640177 -0.0091234566 -0.003170559 0.038886069 -10.24258 0 1587000 -10.24258 -10.24258 0.015672538 0.0082405714 0.023723288 0.015053754 -10.24258 0 1587100 -10.24258 -10.24258 -0.0177604 0.0068747752 0.027247048 -0.087403023 -10.24258 0 1587200 -10.24258 -10.24258 0.0029943991 0.00080634614 0.0055844814 0.0025923697 -10.24258 0 1587300 -10.24258 -10.24258 0.00043366714 0.00049561064 0.00022324103 0.00058214975 -10.24258 0 1587400 -10.24258 -10.24258 0.00023245373 0.00044488069 1.4585857e-05 0.00023789464 -10.24258 0 1587500 -10.24258 -10.24258 0.0011049569 0.0019302864 0.00038253485 0.0010020493 -10.24258 0 1587541 -10.24258 -10.24258 -2.5887415e-06 -9.8206587e-06 6.2450924e-06 -4.1906582e-06 -10.24258 0 Loop time of 10.9896 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2424305381 -10.2425801441 -10.2425801441 Force two-norm initial, final = 0.0472288 1.95789e-07 Force max component initial, final = 0.044683 3.93316e-08 Final line search alpha, max atom move = 0.5 1.96658e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.62 Neigh | 0.029313 | 0.029313 | 0.029313 | 0.0 | 0.27 Comm | 0.061502 | 0.061502 | 0.061502 | 0.0 | 0.56 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.1702 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139371 ave 139371 max 139371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139371 Ave neighs/atom = 1201.47 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 : 1587541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587541 -10.246178 -10.246178 -7.0115484 3.6813717 -4.3113085 -20.404708 -10.246178 0 1587600 -10.246393 -10.246393 0.26409811 0.058264872 0.67261431 0.061415153 -10.246393 0 1587700 -10.246396 -10.246396 0.082680827 0.056165847 0.104823 0.08705363 -10.246396 0 1587800 -10.246397 -10.246397 0.087210626 0.088481935 0.12973199 0.043417957 -10.246397 0 1587900 -10.246397 -10.246397 0.0028269074 0.013676162 -0.0011978271 -0.0039976131 -10.246397 0 1588000 -10.246397 -10.246397 0.0034080528 0.0056016771 0.00016862169 0.0044538595 -10.246397 0 1588100 -10.246397 -10.246397 0.0017858483 0.0051018409 -0.00051609252 0.00077179666 -10.246397 0 1588200 -10.246397 -10.246397 -0.0011938771 -0.0001221204 0.001183883 -0.0046433938 -10.246397 0 1588300 -10.246397 -10.246397 -0.00079471001 -0.00067068521 -0.0013001347 -0.00041331009 -10.246397 0 1588400 -10.246397 -10.246397 -2.2392272e-05 -6.8233982e-05 0.00012653471 -0.00012547754 -10.246397 0 1588410 -10.246397 -10.246397 0.00013030682 7.8206158e-05 0.00016218132 0.00015053297 -10.246397 0 Loop time of 13.086 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2461784081 -10.2463967484 -10.2463967484 Force two-norm initial, final = 0.0566254 6.48847e-07 Force max component initial, final = 0.0533893 4.24251e-07 Final line search alpha, max atom move = 1 4.24251e-07 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 97.56 Neigh | 0.040573 | 0.040573 | 0.040573 | 0.0 | 0.31 Comm | 0.073984 | 0.073984 | 0.073984 | 0.0 | 0.57 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.01 Other | | 0.2037 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139424 ave 139424 max 139424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139424 Ave neighs/atom = 1201.93 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 : 1588410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588410 -10.250432 -10.250432 -7.8008075 4.3753261 -5.1501241 -22.627625 -10.250432 0 1588500 -10.250699 -10.250699 -0.55215246 -0.53429343 -0.46083329 -0.66133067 -10.250699 0 1588600 -10.250703 -10.250703 0.24751313 0.2883674 0.29075436 0.16341762 -10.250703 0 1588700 -10.250704 -10.250704 -0.19022936 -0.23593683 -0.17232892 -0.16242234 -10.250704 0 1588800 -10.250705 -10.250705 0.04828388 -0.07931195 0.012511092 0.2116525 -10.250705 0 1588900 -10.250705 -10.250705 0.020299433 0.0039327774 0.015898311 0.041067211 -10.250705 0 1589000 -10.250705 -10.250705 0.018753212 0.016514865 0.018773857 0.020970914 -10.250705 0 1589100 -10.250705 -10.250705 0.015520646 0.023421628 0.018915555 0.0042247539 -10.250705 0 1589200 -10.250705 -10.250705 -0.00068991211 -0.0020181294 0.0010514192 -0.0011030261 -10.250705 0 1589300 -10.250705 -10.250705 -0.00026763587 -0.00084130082 0.00025876356 -0.00022037036 -10.250705 0 1589400 -10.250705 -10.250705 -2.8407887e-05 -6.8295946e-05 8.3528944e-08 -1.7011243e-05 -10.250705 0 1589473 -10.250705 -10.250705 7.2255898e-09 1.0119925e-08 4.7050257e-09 6.8518186e-09 -10.250705 0 Loop time of 16.0638 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.250431548 -10.250704827 -10.250704827 Force two-norm initial, final = 0.0631272 2.3584e-09 Force max component initial, final = 0.059189 4.45025e-10 Final line search alpha, max atom move = 0.5 2.22513e-10 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.678 | 15.678 | 15.678 | 0.0 | 97.60 Neigh | 0.044499 | 0.044499 | 0.044499 | 0.0 | 0.28 Comm | 0.090564 | 0.090564 | 0.090564 | 0.0 | 0.56 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.2489 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139400 ave 139400 max 139400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139400 Ave neighs/atom = 1201.72 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 : 1589473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589473 -10.254852 -10.254852 -7.9226753 5.0404554 -5.8575093 -22.950972 -10.254852 0 1589500 -10.25511 -10.25511 0.20805899 0.20033362 0.20555869 0.21828467 -10.25511 0 1589600 -10.255131 -10.255131 0.32759937 1.446911 -1.0665275 0.60241462 -10.255131 0 1589700 -10.255139 -10.255139 -0.33224149 -0.59635898 0.012037587 -0.41240309 -10.255139 0 1589800 -10.255139 -10.255139 -0.063975562 -0.012810977 -0.060022069 -0.11909364 -10.255139 0 1589900 -10.255139 -10.255139 -0.01854218 -0.017454916 -0.019114873 -0.019056751 -10.255139 0 1590000 -10.255139 -10.255139 -0.0082763184 -0.0074120896 -0.0071474986 -0.010269367 -10.255139 0 1590100 -10.255139 -10.255139 -0.00058643775 -0.00046201785 -0.00042434634 -0.00087294907 -10.255139 0 1590176 -10.255139 -10.255139 -6.562991e-05 -4.7850106e-05 -4.7117995e-05 -0.00010192163 -10.255139 0 Loop time of 10.63 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 = -10.2548523676 -10.255138978 -10.255138978 Force two-norm initial, final = 0.0647125 4.50929e-07 Force max component initial, final = 0.0600163 2.66539e-07 Final line search alpha, max atom move = 1 2.66539e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.45 Neigh | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.42 Comm | 0.060598 | 0.060598 | 0.060598 | 0.0 | 0.57 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139458 ave 139458 max 139458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139458 Ave neighs/atom = 1202.22 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 : 1590176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590176 -10.258876 -10.258876 -7.052056 5.6242461 -6.3117932 -20.468621 -10.258876 0 1590200 -10.259081 -10.259081 0.18816549 0.28336694 0.075164083 0.20596546 -10.259081 0 1590300 -10.259102 -10.259102 -0.13380846 -0.56021386 -0.1101488 0.26893728 -10.259102 0 1590400 -10.259105 -10.259105 0.2197588 0.54548593 -0.033355101 0.14714558 -10.259105 0 1590500 -10.259106 -10.259106 -0.0075888354 -0.21111876 0.31420864 -0.12585638 -10.259106 0 1590600 -10.259108 -10.259108 -0.014109732 -0.017601921 -0.020965627 -0.0037616478 -10.259108 0 1590700 -10.259108 -10.259108 0.0023709936 0.0034588502 -0.0069220881 0.010576219 -10.259108 0 1590800 -10.259108 -10.259108 -0.00013443501 -0.00014481939 0.00066723547 -0.0009257211 -10.259108 0 1590900 -10.259108 -10.259108 -9.8486852e-05 -6.4981824e-05 -0.00012896025 -0.00010151848 -10.259108 0 1591000 -10.259108 -10.259108 -1.0275895e-05 -1.0702324e-05 -8.7101571e-06 -1.1415202e-05 -10.259108 0 1591100 -10.259108 -10.259108 -1.7163507e-06 -4.1681244e-06 -7.6777579e-07 -2.1315187e-07 -10.259108 0 1591200 -10.259108 -10.259108 -2.3916525e-07 -1.2278907e-08 -1.7467491e-06 1.0415322e-06 -10.259108 0 1591232 -10.259108 -10.259108 2.8542443e-08 -3.5283888e-08 1.8616531e-07 -6.5254094e-08 -10.259108 0 Loop time of 15.9501 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588761889 -10.259107855 -10.259107855 Force two-norm initial, final = 0.0591236 6.58082e-10 Force max component initial, final = 0.0535086 4.86599e-10 Final line search alpha, max atom move = 0.5 2.433e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 97.62 Neigh | 0.04175 | 0.04175 | 0.04175 | 0.0 | 0.26 Comm | 0.089543 | 0.089543 | 0.089543 | 0.0 | 0.56 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.01 Other | | 0.2471 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139264 ave 139264 max 139264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139264 Ave neighs/atom = 1200.55 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 : 1591232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591232 -10.261684 -10.261684 -4.7839112 6.092247 -6.372589 -14.071392 -10.261684 0 1591300 -10.261793 -10.261793 0.449373 -0.3704183 0.6343426 1.0841947 -10.261793 0 1591400 -10.261796 -10.261796 0.14318102 0.39093533 0.089997044 -0.051389313 -10.261796 0 1591500 -10.261796 -10.261796 -0.059774902 -0.18982641 -0.13964499 0.1501467 -10.261796 0 1591600 -10.261798 -10.261798 -0.032158116 0.41908969 0.05368461 -0.56924865 -10.261798 0 1591700 -10.261798 -10.261798 -0.0079617105 -0.010811778 -0.030733222 0.017659868 -10.261798 0 1591800 -10.261798 -10.261798 0.00018860282 0.00019947426 0.00033575513 3.0579086e-05 -10.261798 0 1591839 -10.261798 -10.261798 1.5100176e-05 8.4981382e-05 4.5790259e-05 -8.5471112e-05 -10.261798 0 Loop time of 9.17604 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2616840344 -10.2617976884 -10.2617976884 Force two-norm initial, final = 0.0442063 3.38332e-07 Force max component initial, final = 0.0367754 2.23391e-07 Final line search alpha, max atom move = 1 2.23391e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9519 | 8.9519 | 8.9519 | 0.0 | 97.56 Neigh | 0.029482 | 0.029482 | 0.029482 | 0.0 | 0.32 Comm | 0.051672 | 0.051672 | 0.051672 | 0.0 | 0.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.01 Other | | 0.1422 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139366 ave 139366 max 139366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139366 Ave neighs/atom = 1201.43 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 : 1591839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591839 -10.262339 -10.262339 -0.93792783 6.2175201 -5.8233676 -3.207936 -10.262339 0 1591900 -10.262354 -10.262354 -0.044387002 -0.018895975 -0.035049712 -0.079215319 -10.262354 0 1592000 -10.262354 -10.262354 -0.081965205 -0.058212756 -0.083437089 -0.10424577 -10.262354 0 1592100 -10.262354 -10.262354 3.6335021e-05 -2.1111791e-05 0.00023992935 -0.0001098125 -10.262354 0 1592198 -10.262354 -10.262354 -4.252447e-08 1.7261049e-07 -8.6327461e-07 5.6309071e-07 -10.262354 0 Loop time of 5.40743 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2623389041 -10.2623540889 -10.2623540889 Force two-norm initial, final = 0.02396 1.74091e-07 Force max component initial, final = 0.0162466 3.8709e-08 Final line search alpha, max atom move = 0.5 1.93545e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2855 | 5.2855 | 5.2855 | 0.0 | 97.74 Neigh | 0.0074072 | 0.0074072 | 0.0074072 | 0.0 | 0.14 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 0.56 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Other | | 0.08393 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139455 ave 139455 max 139455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139455 Ave neighs/atom = 1202.2 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592198 -10.260193 -10.260193 4.1360738 5.8309511 -4.6595859 11.236856 -10.260193 0 1592200 -10.260198 -10.260198 -0.087981741 0.22978239 0.98310648 -1.4768341 -10.260198 0 1592300 -10.260265 -10.260265 0.16202441 0.2027494 0.27016744 0.01315637 -10.260265 0 1592400 -10.260266 -10.260266 -0.076795392 -0.10723167 -0.13780113 0.014646624 -10.260266 0 1592500 -10.260266 -10.260266 0.044252151 0.090342067 0.068627744 -0.026213356 -10.260266 0 1592600 -10.260266 -10.260266 0.038387504 0.080208403 0.08552641 -0.050572299 -10.260266 0 1592700 -10.260266 -10.260266 0.028571306 0.027841478 -0.014385148 0.072257588 -10.260266 0 1592800 -10.260266 -10.260266 0.0058390048 0.0053555587 0.011333124 0.00082833194 -10.260266 0 1592900 -10.260266 -10.260266 0.0009485742 0.00051793189 0.0012678168 0.0010599739 -10.260266 0 1593000 -10.260266 -10.260266 -0.00013772288 -0.00021664912 9.3762675e-05 -0.0002902822 -10.260266 0 1593100 -10.260266 -10.260266 -1.1785015e-06 -1.6447295e-05 5.4158303e-06 7.4959602e-06 -10.260266 0 1593200 -10.260266 -10.260266 7.8045876e-08 5.6214683e-08 1.1711734e-07 6.0805605e-08 -10.260266 0 1593243 -10.260266 -10.260266 2.8389992e-09 9.9648094e-10 6.8747499e-09 6.4576663e-10 -10.260266 0 Loop time of 15.7297 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2601931132 -10.2602664719 -10.2602664719 Force two-norm initial, final = 0.0359694 2.09604e-11 Force max component initial, final = 0.0293614 1.79679e-11 Final line search alpha, max atom move = 1 1.79679e-11 Iterations, force evaluations = 1045 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.382 | 15.382 | 15.382 | 0.0 | 97.79 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 0.09 Comm | 0.086903 | 0.086903 | 0.086903 | 0.0 | 0.55 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.2442 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 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 : 1593243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593243 -10.255363 -10.255363 9.2586983 4.7619583 -3.1527093 26.166846 -10.255363 0 1593300 -10.255684 -10.255684 -0.16845893 0.49280497 -0.32028002 -0.67790175 -10.255684 0 1593400 -10.255691 -10.255691 -0.0061333887 0.047141723 -0.49270039 0.4271585 -10.255691 0 1593500 -10.255692 -10.255692 -0.081602424 -0.20781217 -0.23849251 0.2014974 -10.255692 0 1593600 -10.255693 -10.255693 -0.08578387 -0.17753997 -0.035057917 -0.044753726 -10.255693 0 1593700 -10.255693 -10.255693 -0.044048071 -0.035898931 -0.035422122 -0.060823159 -10.255693 0 1593800 -10.255693 -10.255693 0.017225146 0.025230232 0.025631948 0.00081325757 -10.255693 0 1593900 -10.255693 -10.255693 -4.4839712e-05 -0.00084263199 -0.0010388449 0.0017469577 -10.255693 0 1593947 -10.255693 -10.255693 2.8343982e-05 6.5055092e-06 1.3379482e-05 6.5146955e-05 -10.255693 0 Loop time of 10.6263 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2553626466 -10.2556930326 -10.2556930326 Force two-norm initial, final = 0.07172 6.46604e-07 Force max component initial, final = 0.0683821 1.70237e-07 Final line search alpha, max atom move = 0.5 8.51184e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.64 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.24 Comm | 0.05921 | 0.05921 | 0.05921 | 0.0 | 0.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139292 ave 139292 max 139292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139292 Ave neighs/atom = 1200.79 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 : 1593947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593947 -10.248726 -10.248726 13.164825 3.1637007 -1.6354761 37.966251 -10.248726 0 1594000 -10.249347 -10.249347 1.1256067 -1.7905758 -2.3036295 7.4710253 -10.249347 0 1594100 -10.249374 -10.249374 -0.17566448 -0.38294315 0.18567806 -0.32972836 -10.249374 0 1594200 -10.249375 -10.249375 -0.031444067 0.15894504 -0.0070593232 -0.24621792 -10.249375 0 1594300 -10.249375 -10.249375 -0.022928429 -0.18502465 0.30933531 -0.19309595 -10.249375 0 1594400 -10.249375 -10.249375 -0.0004211196 -0.00040709718 -0.0021065617 0.0012503 -10.249375 0 1594500 -10.249375 -10.249375 0.00020950455 0.0001578742 0.00029372315 0.00017691629 -10.249375 0 1594600 -10.249375 -10.249375 -7.6976916e-07 4.168289e-07 -6.2426787e-07 -2.1018685e-06 -10.249375 0 1594700 -10.249375 -10.249375 -1.2694479e-07 -1.3292567e-07 -1.5192098e-07 -9.5987727e-08 -10.249375 0 1594711 -10.249375 -10.249375 6.8858708e-08 1.2532876e-07 -4.1280428e-08 1.2252779e-07 -10.249375 0 Loop time of 11.5281 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2487259756 -10.2493751529 -10.2493751529 Force two-norm initial, final = 0.102152 7.08855e-10 Force max component initial, final = 0.0992478 3.27794e-10 Final line search alpha, max atom move = 0.5 1.63897e-10 Iterations, force evaluations = 764 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 97.45 Neigh | 0.048448 | 0.048448 | 0.048448 | 0.0 | 0.42 Comm | 0.065755 | 0.065755 | 0.065755 | 0.0 | 0.57 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.01 Other | | 0.1785 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139206 ave 139206 max 139206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139206 Ave neighs/atom = 1200.05 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 : 1594711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594711 -10.241371 -10.241371 15.219011 1.4162353 -0.50341182 44.74421 -10.241371 0 1594800 -10.242226 -10.242226 1.3649959 1.5627221 2.7471927 -0.21492709 -10.242226 0 1594900 -10.242231 -10.242231 0.043768311 0.2537112 -0.098352858 -0.02405341 -10.242231 0 1595000 -10.242232 -10.242232 -0.20180592 -0.17382661 -0.12039138 -0.31119977 -10.242232 0 1595100 -10.242232 -10.242232 -0.011470619 -0.010773613 -0.0075478502 -0.016090395 -10.242232 0 1595200 -10.242232 -10.242232 -0.053638444 -0.077530818 -0.066826159 -0.016558354 -10.242232 0 1595300 -10.242232 -10.242232 -0.011833581 -0.019235346 -0.0078434843 -0.0084219115 -10.242232 0 1595400 -10.242232 -10.242232 -0.0087513389 -0.0069040652 -0.012760522 -0.0065894299 -10.242232 0 1595500 -10.242232 -10.242232 -0.00031903196 1.4983791e-05 -0.002873351 0.0019012713 -10.242232 0 1595600 -10.242232 -10.242232 0.00027103916 0.00053311065 0.00080072588 -0.00052071907 -10.242232 0 1595700 -10.242232 -10.242232 -1.3527681e-05 -2.9394369e-05 -1.5321819e-05 4.1331465e-06 -10.242232 0 1595800 -10.242232 -10.242232 -1.4396831e-05 -2.0609516e-05 -1.9924448e-05 -2.6565306e-06 -10.242232 0 1595900 -10.242232 -10.242232 -3.5280738e-06 -4.6179074e-06 -6.1960942e-06 2.2978014e-07 -10.242232 0 1596000 -10.242232 -10.242232 -1.1994894e-08 -1.8364218e-08 -3.5020849e-08 1.7400385e-08 -10.242232 0 1596100 -10.242232 -10.242232 -6.5457641e-10 8.6601243e-10 -2.6489044e-09 -1.8083727e-10 -10.242232 0 1596200 -10.242232 -10.242232 2.2326053e-10 4.5488541e-10 9.3057605e-11 1.2183858e-10 -10.242232 0 1596215 -10.242232 -10.242232 -2.3256553e-10 -4.0148197e-10 -2.4383203e-10 -5.2382597e-11 -10.242232 0 Loop time of 22.6577 on 1 procs for 1504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2413711027 -10.2422321689 -10.2422321689 Force two-norm initial, final = 0.119918 1.24526e-12 Force max component initial, final = 0.117017 1.05064e-12 Final line search alpha, max atom move = 1 1.05064e-12 Iterations, force evaluations = 1504 3003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.121 | 22.121 | 22.121 | 0.0 | 97.63 Neigh | 0.056364 | 0.056364 | 0.056364 | 0.0 | 0.25 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 0.56 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.3513 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139107 ave 139107 max 139107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139107 Ave neighs/atom = 1199.2 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 : 1596215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596215 -10.234111 -10.234111 15.600459 -0.09658913 0.24082402 46.657143 -10.234111 0 1596300 -10.235018 -10.235018 0.0028311799 -0.81582469 0.91548852 -0.091170286 -10.235018 0 1596400 -10.235021 -10.235021 0.022292162 -0.1264881 0.030015584 0.163349 -10.235021 0 1596500 -10.235021 -10.235021 0.037538857 -0.0011846427 0.088164283 0.025636932 -10.235021 0 1596600 -10.235021 -10.235021 -0.0036127056 -0.00023871709 -0.011381378 0.00078197818 -10.235021 0 1596700 -10.235021 -10.235021 -0.0055658809 -0.0078990534 -0.0065282864 -0.0022703029 -10.235021 0 1596800 -10.235021 -10.235021 0.0017514939 0.0038502291 0.0018988124 -0.00049455983 -10.235021 0 1596900 -10.235021 -10.235021 -0.00077500317 -0.0030035048 -0.00056413812 0.0012426334 -10.235021 0 1597000 -10.235021 -10.235021 -0.00071304278 -0.00037256139 -0.00030887847 -0.0014576885 -10.235021 0 1597100 -10.235021 -10.235021 -0.00010017143 -7.975501e-06 -4.0240104e-05 -0.00025229869 -10.235021 0 1597200 -10.235021 -10.235021 -3.3997211e-05 -1.3084036e-05 1.8839751e-05 -0.00010774735 -10.235021 0 1597272 -10.235021 -10.235021 1.5390562e-08 -2.8815296e-07 3.2898513e-07 5.3395179e-09 -10.235021 0 Loop time of 15.9731 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2341114829 -10.2350214006 -10.2350214006 Force two-norm initial, final = 0.124957 4.94435e-08 Force max component initial, final = 0.122083 1.26321e-08 Final line search alpha, max atom move = 0.5 6.31604e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 97.50 Neigh | 0.059155 | 0.059155 | 0.059155 | 0.0 | 0.37 Comm | 0.090612 | 0.090612 | 0.090612 | 0.0 | 0.57 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.01 Other | | 0.2486 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138989 ave 138989 max 138989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138989 Ave neighs/atom = 1198.18 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 : 1597272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597272 -10.227398 -10.227398 14.850966 -1.1827745 0.64380646 45.091867 -10.227398 0 1597300 -10.228149 -10.228149 0.54407579 0.41562949 0.65526639 0.56133149 -10.228149 0 1597400 -10.228231 -10.228231 0.053290599 -0.37778386 0.2945787 0.24307696 -10.228231 0 1597500 -10.228233 -10.228233 -0.012603196 0.14965903 -0.089362713 -0.098105905 -10.228233 0 1597600 -10.228234 -10.228234 -0.053346931 -0.17157513 0.0022016018 0.0093327321 -10.228234 0 1597700 -10.228234 -10.228234 0.010272845 0.036005966 0.041043987 -0.046231417 -10.228234 0 1597800 -10.228234 -10.228234 0.0050812333 0.011792925 0.0014235877 0.0020271874 -10.228234 0 1597900 -10.228234 -10.228234 -0.0041571512 -0.009440596 -0.0037178881 0.00068703051 -10.228234 0 1598000 -10.228234 -10.228234 0.00038560195 0.0027452103 -0.0030445143 0.0014561099 -10.228234 0 1598100 -10.228234 -10.228234 -2.5271537e-05 -0.00033927228 0.00027220676 -8.7490856e-06 -10.228234 0 1598200 -10.228234 -10.228234 -6.5218864e-05 0.000403242 3.8252375e-06 -0.00060272383 -10.228234 0 1598300 -10.228234 -10.228234 1.5679345e-05 -6.2665374e-05 7.3359874e-05 3.6343534e-05 -10.228234 0 1598400 -10.228234 -10.228234 -5.9218809e-06 -2.0706049e-05 5.6451444e-06 -2.7047378e-06 -10.228234 0 1598465 -10.228234 -10.228234 8.7827649e-07 2.9919212e-06 1.25667e-06 -1.6137617e-06 -10.228234 0 Loop time of 17.9643 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2273982879 -10.2282336972 -10.2282336972 Force two-norm initial, final = 0.120793 1.1383e-08 Force max component initial, final = 0.118052 7.83802e-09 Final line search alpha, max atom move = 1 7.83802e-09 Iterations, force evaluations = 1193 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.52 | 17.52 | 17.52 | 0.0 | 97.53 Neigh | 0.062566 | 0.062566 | 0.062566 | 0.0 | 0.35 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 0.57 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.2781 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 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 : 1598465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598465 -10.221439 -10.221439 13.394328 -1.8825154 0.79044311 41.275057 -10.221439 0 1598500 -10.222095 -10.222095 0.37896163 1.2953778 -1.3307162 1.1722233 -10.222095 0 1598600 -10.222135 -10.222135 -0.072798874 -0.25554554 0.05312051 -0.015971588 -10.222135 0 1598700 -10.222135 -10.222135 -0.0025971281 -0.078916973 0.084012468 -0.012886879 -10.222135 0 1598800 -10.222135 -10.222135 -0.010415783 -0.013826944 0.0029244671 -0.020344873 -10.222135 0 1598900 -10.222135 -10.222135 -0.000634189 0.0030760727 0.0062220479 -0.011200688 -10.222135 0 1599000 -10.222135 -10.222135 0.00050023721 0.00045237598 0.00028976078 0.00075857486 -10.222135 0 1599100 -10.222135 -10.222135 1.023376e-06 4.4847874e-05 7.6909506e-05 -0.00011868725 -10.222135 0 1599131 -10.222135 -10.222135 -2.2419043e-05 -4.878384e-05 -4.1025915e-05 2.2552626e-05 -10.222135 0 Loop time of 10.0491 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 = -10.2214386766 -10.2221354079 -10.2221354079 Force two-norm initial, final = 0.110644 1.99705e-07 Force max component initial, final = 0.108118 1.27862e-07 Final line search alpha, max atom move = 1 1.27862e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7982 | 9.7982 | 9.7982 | 0.0 | 97.50 Neigh | 0.036867 | 0.036867 | 0.036867 | 0.0 | 0.37 Comm | 0.057207 | 0.057207 | 0.057207 | 0.0 | 0.57 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.01 Other | | 0.1559 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 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 : 1599131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599131 -10.216304 -10.216304 11.654478 -2.1712708 0.81344616 36.321258 -10.216304 0 1599200 -10.216836 -10.216836 -0.033539427 -0.085672033 -0.063380537 0.048434288 -10.216836 0 1599300 -10.216843 -10.216843 -0.09118265 -0.057004472 -0.29191681 0.075373326 -10.216843 0 1599400 -10.216844 -10.216844 0.17885392 0.19024365 0.26575092 0.080567172 -10.216844 0 1599500 -10.216845 -10.216845 0.0086067167 0.0068947668 -0.0064068895 0.025332273 -10.216845 0 1599600 -10.216845 -10.216845 -0.0031890087 -0.0041828455 -0.0067659099 0.0013817292 -10.216845 0 1599700 -10.216845 -10.216845 -5.0336565e-05 -9.2124992e-06 -5.3284963e-05 -8.8512233e-05 -10.216845 0 1599719 -10.216845 -10.216845 8.9012484e-05 6.5720047e-05 0.00019090818 1.040923e-05 -10.216845 0 Loop time of 8.87736 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2163044982 -10.2168451362 -10.2168451362 Force two-norm initial, final = 0.0974359 5.34938e-07 Force max component initial, final = 0.09519 5.00532e-07 Final line search alpha, max atom move = 1 5.00532e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6442 | 8.6442 | 8.6442 | 0.0 | 97.37 Neigh | 0.044166 | 0.044166 | 0.044166 | 0.0 | 0.50 Comm | 0.051235 | 0.051235 | 0.051235 | 0.0 | 0.58 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.01 Other | | 0.137 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139022 ave 139022 max 139022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139022 Ave neighs/atom = 1198.47 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 : 1599719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599719 -10.212003 -10.212003 9.8054335 -2.2044957 0.75215378 30.868642 -10.212003 0 1599800 -10.212379 -10.212379 -0.48832916 -0.35326152 -1.2956919 0.18396596 -10.212379 0 1599900 -10.212391 -10.212391 -0.33020958 -0.55480441 -0.14459038 -0.29123395 -10.212391 0 1600000 -10.212394 -10.212394 0.18956882 -1.5224536 -0.068017675 2.1591778 -10.212394 0 1600100 -10.212396 -10.212396 -0.0069019639 -0.014111749 0.010338416 -0.016932559 -10.212396 0 1600200 -10.212396 -10.212396 -0.013447062 -0.010749559 -0.016710517 -0.01288111 -10.212396 0 1600300 -10.212396 -10.212396 -0.00032066006 0.00026171056 -0.0047175802 0.0034938895 -10.212396 0 1600400 -10.212396 -10.212396 0.00037926414 0.00043618272 0.00033802371 0.00036358598 -10.212396 0 1600500 -10.212396 -10.212396 2.2131234e-05 3.3570493e-05 2.1736126e-05 1.1087082e-05 -10.212396 0 1600600 -10.212396 -10.212396 7.261765e-06 9.1436119e-06 1.4792767e-05 -2.1510836e-06 -10.212396 0 1600700 -10.212396 -10.212396 1.8757169e-08 -3.9116298e-08 9.2963287e-08 2.4245177e-09 -10.212396 0 1600786 -10.212396 -10.212396 -1.5745506e-10 -3.3271301e-09 -4.1174816e-09 6.9722465e-09 -10.212396 0 Loop time of 16.0417 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2120034851 -10.2123964044 -10.2123964044 Force two-norm initial, final = 0.0828699 2.83457e-11 Force max component initial, final = 0.080937 1.8281e-11 Final line search alpha, max atom move = 0.5 9.14051e-12 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 97.67 Neigh | 0.032977 | 0.032977 | 0.032977 | 0.0 | 0.21 Comm | 0.090088 | 0.090088 | 0.090088 | 0.0 | 0.56 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.2495 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138958 ave 138958 max 138958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138958 Ave neighs/atom = 1197.91 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 : 1600786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600786 -10.208514 -10.208514 7.9514135 -2.026719 0.62588399 25.255075 -10.208514 0 1600800 -10.208728 -10.208728 2.870265 0.14669141 5.9896351 2.4744685 -10.208728 0 1600900 -10.208779 -10.208779 0.68739903 0.92740463 0.29302279 0.84176967 -10.208779 0 1601000 -10.20878 -10.20878 0.0012389694 -0.00094040459 0.0056143654 -0.00095705257 -10.20878 0 1601100 -10.20878 -10.20878 -0.002656445 -0.0010635187 -0.0044509792 -0.0024548372 -10.20878 0 1601151 -10.20878 -10.20878 5.7516947e-07 9.3573054e-06 -1.3473427e-06 -6.2844543e-06 -10.20878 0 Loop time of 5.48926 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2085143444 -10.2087801176 -10.2087801176 Force two-norm initial, final = 0.0678441 4.56036e-07 Force max component initial, final = 0.0662448 1.1586e-07 Final line search alpha, max atom move = 0.5 5.79298e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3502 | 5.3502 | 5.3502 | 0.0 | 97.47 Neigh | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.40 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 0.57 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Other | | 0.0852 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 1197.28 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 : 1601151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601151 -10.205805 -10.205805 6.1434086 -1.7235011 0.49835422 19.655373 -10.205805 0 1601200 -10.205961 -10.205961 1.2428651 1.2232218 0.95793229 1.5474412 -10.205961 0 1601300 -10.205969 -10.205969 -0.014887675 -0.10652137 0.030744537 0.031113807 -10.205969 0 1601400 -10.205969 -10.205969 0.024766427 0.042969564 0.02743663 0.003893086 -10.205969 0 1601500 -10.205969 -10.205969 0.0057445851 0.0097661185 -0.00055201969 0.0080196564 -10.205969 0 1601600 -10.205969 -10.205969 -0.0062874304 -0.005855205 -0.0068346068 -0.0061724795 -10.205969 0 1601700 -10.205969 -10.205969 -0.00018593616 -0.00082391418 -0.00058440696 0.00085051266 -10.205969 0 1601800 -10.205969 -10.205969 2.9923811e-05 -1.9765579e-05 -1.3741188e-05 0.0001232782 -10.205969 0 1601892 -10.205969 -10.205969 -1.5489133e-07 4.0747029e-06 -2.2293019e-07 -4.3164467e-06 -10.205969 0 Loop time of 11.0444 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2058053661 -10.2059689715 -10.2059689715 Force two-norm initial, final = 0.0528382 3.4226e-08 Force max component initial, final = 0.0515739 1.1326e-08 Final line search alpha, max atom move = 0.5 5.66299e-09 Iterations, force evaluations = 741 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 97.67 Neigh | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.20 Comm | 0.061985 | 0.061985 | 0.061985 | 0.0 | 0.56 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Other | | 0.1717 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138849 ave 138849 max 138849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138849 Ave neighs/atom = 1196.97 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 : 1601892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601892 -10.203845 -10.203845 4.4376727 -1.2858157 0.37448231 14.224352 -10.203845 0 1601900 -10.203902 -10.203902 -0.56944642 -0.98365562 -1.2449615 0.52027784 -10.203902 0 1602000 -10.203933 -10.203933 -0.015178801 -0.021647174 -0.01011745 -0.01377178 -10.203933 0 1602100 -10.203933 -10.203933 0.0013046762 0.002592352 -0.00027229621 0.0015939729 -10.203933 0 1602200 -10.203933 -10.203933 3.4407619e-05 1.9359372e-05 5.0194939e-05 3.3668546e-05 -10.203933 0 1602247 -10.203933 -10.203933 -3.2611229e-08 7.3992515e-07 -7.1509696e-07 -1.2266187e-07 -10.203933 0 Loop time of 5.36857 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2038454292 -10.2039326908 -10.2039326908 Force two-norm initial, final = 0.0382516 5.40652e-08 Force max component initial, final = 0.0373333 1.54351e-08 Final line search alpha, max atom move = 0.5 7.71753e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2359 | 5.2359 | 5.2359 | 0.0 | 97.53 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.34 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 0.57 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Other | | 0.0833 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138915 ave 138915 max 138915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138915 Ave neighs/atom = 1197.54 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 : 1602247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602247 -10.202609 -10.202609 2.7625032 -0.86079362 0.22289342 8.9254098 -10.202609 0 1602300 -10.202644 -10.202644 -0.0046129805 0.035372648 -0.046960103 -0.0022514868 -10.202644 0 1602400 -10.202645 -10.202645 -0.01181643 -0.034760376 0.0060963742 -0.0067852873 -10.202645 0 1602500 -10.202645 -10.202645 0.020042959 -0.046074925 -0.0037902398 0.10999404 -10.202645 0 1602600 -10.202645 -10.202645 0.027249821 -0.22221596 0.17382149 0.13014393 -10.202645 0 1602700 -10.202645 -10.202645 0.0034640491 0.023576919 0.011461476 -0.024646248 -10.202645 0 1602800 -10.202645 -10.202645 -0.00011910929 0.00027523197 -0.0013480596 0.00071549973 -10.202645 0 1602900 -10.202645 -10.202645 -8.095612e-06 0.00024695472 -0.00015946926 -0.00011177229 -10.202645 0 1602964 -10.202645 -10.202645 -9.9226134e-09 1.163348e-08 -5.6868772e-08 1.5467451e-08 -10.202645 0 Loop time of 10.7425 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2026093833 -10.2026449325 -10.2026449325 Force two-norm initial, final = 0.0240239 5.00602e-09 Force max component initial, final = 0.0234303 8.56216e-10 Final line search alpha, max atom move = 0.5 4.28108e-10 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.74 Neigh | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.14 Comm | 0.059846 | 0.059846 | 0.059846 | 0.0 | 0.56 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.1673 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 1197.04 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602964 -10.20208 -10.20208 1.1796117 -0.36076752 0.075874442 3.8237283 -10.20208 0 1603000 -10.202087 -10.202087 -0.0059869939 0.00078488942 0.0067294303 -0.025475302 -10.202087 0 1603100 -10.202088 -10.202088 -0.022456454 -0.011898754 -0.086039978 0.030569369 -10.202088 0 1603200 -10.202088 -10.202088 -0.01316777 -0.012471751 0.021597854 -0.048629413 -10.202088 0 1603300 -10.202088 -10.202088 0.0057101128 0.0080256804 0.0077339581 0.0013707 -10.202088 0 1603400 -10.202088 -10.202088 -0.0011870495 -0.0018224294 -0.0023013334 0.0005626142 -10.202088 0 1603500 -10.202088 -10.202088 -0.0045185785 -0.0035081361 -0.001595038 -0.0084525614 -10.202088 0 1603600 -10.202088 -10.202088 0.00011090842 0.00063566876 0.00066158338 -0.00096452689 -10.202088 0 1603700 -10.202088 -10.202088 -6.0418816e-05 -0.00012202231 -0.00011864936 5.9415223e-05 -10.202088 0 1603756 -10.202088 -10.202088 -1.4061745e-05 -1.9980708e-05 -2.0246651e-05 -1.9578779e-06 -10.202088 0 Loop time of 11.8644 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2020803547 -10.2020877149 -10.2020877149 Force two-norm initial, final = 0.0103115 8.40459e-08 Force max component initial, final = 0.010039 5.31592e-08 Final line search alpha, max atom move = 1 5.31592e-08 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 97.81 Neigh | 0.0074561 | 0.0074561 | 0.0074561 | 0.0 | 0.06 Comm | 0.065824 | 0.065824 | 0.065824 | 0.0 | 0.55 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.01 Other | | 0.1855 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138848 ave 138848 max 138848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138848 Ave neighs/atom = 1196.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603756 -10.202251 -10.202251 -0.33982139 0.12014669 -0.039277128 -1.1003337 -10.202251 0 1603800 -10.202253 -10.202253 -0.062054401 0.013835376 0.01720989 -0.21720847 -10.202253 0 1603900 -10.202253 -10.202253 0.015043396 0.01704504 0.016035355 0.012049793 -10.202253 0 1604000 -10.202253 -10.202253 -0.0016554143 -0.0026462617 -0.0020059667 -0.00031401436 -10.202253 0 1604100 -10.202253 -10.202253 -0.00011659545 8.2191827e-05 -6.2150114e-05 -0.00036982807 -10.202253 0 1604111 -10.202253 -10.202253 -1.7508686e-07 3.3308801e-05 -2.6798427e-05 -7.0356347e-06 -10.202253 0 Loop time of 5.33113 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2022512872 -10.2022526984 -10.2022526984 Force two-norm initial, final = 0.00305241 3.05691e-07 Force max component initial, final = 0.00288903 8.74538e-08 Final line search alpha, max atom move = 0.5 4.37269e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2188 | 5.2188 | 5.2188 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029123 | 0.029123 | 0.029123 | 0.0 | 0.55 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Other | | 0.08269 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604111 -10.203125 -10.203125 -1.8285756 0.5931721 -0.16323958 -5.9156592 -10.203125 0 1604200 -10.203142 -10.203142 -0.16925796 -0.37223701 -0.022353494 -0.11318338 -10.203142 0 1604300 -10.203142 -10.203142 -0.036349222 0.041723291 -0.069258001 -0.081512958 -10.203142 0 1604400 -10.203142 -10.203142 -0.0021519059 -0.001052602 -0.00079683094 -0.0046062846 -10.203142 0 1604500 -10.203142 -10.203142 0.0026230157 0.0023237467 4.6214165e-05 0.0054990864 -10.203142 0 1604600 -10.203142 -10.203142 0.0015690746 0.0011823884 0.00089117816 0.0026336573 -10.203142 0 1604700 -10.203142 -10.203142 0.00040937256 0.00049945054 0.00056228525 0.0001663819 -10.203142 0 1604707 -10.203142 -10.203142 -0.00027348475 -0.00096095595 -0.00015875374 0.00029925543 -10.203142 0 Loop time of 8.95413 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2031252266 -10.2031422206 -10.2031422206 Force two-norm initial, final = 0.0159382 2.85087e-06 Force max component initial, final = 0.0155319 2.5228e-06 Final line search alpha, max atom move = 1 2.5228e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7602 | 8.7602 | 8.7602 | 0.0 | 97.83 Neigh | 0.0038159 | 0.0038159 | 0.0038159 | 0.0 | 0.04 Comm | 0.049718 | 0.049718 | 0.049718 | 0.0 | 0.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.1396 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138754 ave 138754 max 138754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138754 Ave neighs/atom = 1196.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604707 -10.204715 -10.204715 -3.3236201 0.99666201 -0.29808622 -10.669436 -10.204715 0 1604800 -10.204769 -10.204769 -0.033358846 -0.15878644 0.83215082 -0.77344092 -10.204769 0 1604900 -10.204769 -10.204769 0.014661475 -0.0037482215 0.011628885 0.036103762 -10.204769 0 1605000 -10.204769 -10.204769 -0.0005381667 -0.0033628955 -0.0035516403 0.0053000357 -10.204769 0 1605062 -10.204769 -10.204769 -6.8159049e-07 1.7104071e-06 6.0219044e-06 -9.777083e-06 -10.204769 0 Loop time of 5.3458 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2047152906 -10.2047691695 -10.2047691695 Force two-norm initial, final = 0.0287025 6.37225e-07 Force max component initial, final = 0.0280107 1.57251e-07 Final line search alpha, max atom move = 0.5 7.86257e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2174 | 5.2174 | 5.2174 | 0.0 | 97.60 Neigh | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.28 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Other | | 0.08259 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138774 ave 138774 max 138774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138774 Ave neighs/atom = 1196.33 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 : 1605062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605062 -10.207044 -10.207044 -4.7555296 1.4010099 -0.40150917 -15.266089 -10.207044 0 1605100 -10.207149 -10.207149 -1.4290967 -0.22078309 -3.2282532 -0.8382537 -10.207149 0 1605200 -10.207156 -10.207156 -0.092717187 -0.12055778 -0.062516648 -0.095077132 -10.207156 0 1605300 -10.207156 -10.207156 0.001679256 0.0079339867 0.00092345235 -0.0038196712 -10.207156 0 1605400 -10.207156 -10.207156 -0.018041527 -0.025255554 -0.0029317244 -0.025937302 -10.207156 0 1605500 -10.207156 -10.207156 0.0016661551 0.0017973993 0.0051319414 -0.0019308756 -10.207156 0 1605600 -10.207156 -10.207156 -5.3231383e-06 1.0858636e-05 -0.00020403794 0.00017720989 -10.207156 0 1605700 -10.207156 -10.207156 2.4384444e-06 1.4485512e-05 8.1289252e-06 -1.5299104e-05 -10.207156 0 1605768 -10.207156 -10.207156 -2.0427474e-09 1.1741886e-08 -1.9297381e-08 1.4272532e-09 -10.207156 0 Loop time of 10.5811 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2070436462 -10.2071555973 -10.2071555973 Force two-norm initial, final = 0.0410566 3.66492e-09 Force max component initial, final = 0.0400721 7.16419e-10 Final line search alpha, max atom move = 0.5 3.58209e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 97.70 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.17 Comm | 0.059603 | 0.059603 | 0.059603 | 0.0 | 0.56 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.1649 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138889 ave 138889 max 138889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138889 Ave neighs/atom = 1197.32 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 : 1605768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605768 -10.210139 -10.210139 -6.2262501 1.6327644 -0.51334864 -19.798166 -10.210139 0 1605800 -10.210314 -10.210314 1.9333894 1.3401764 3.0733931 1.3865988 -10.210314 0 1605900 -10.21033 -10.21033 0.31369686 0.27115421 0.98091209 -0.31097572 -10.21033 0 1606000 -10.21033 -10.21033 0.01785394 0.046151621 -0.083880225 0.091290425 -10.21033 0 1606100 -10.21033 -10.21033 0.0190912 0.070048398 -0.087160576 0.074385778 -10.21033 0 1606200 -10.210331 -10.210331 -0.029500699 -0.033213856 -0.041152938 -0.014135303 -10.210331 0 1606300 -10.210331 -10.210331 0.028198334 0.023774675 0.016090498 0.044729829 -10.210331 0 1606400 -10.210331 -10.210331 -0.001714822 6.6892994e-05 0.0018880918 -0.0070994508 -10.210331 0 1606481 -10.210331 -10.210331 -1.1651494e-06 -4.6255612e-05 3.2234376e-05 1.0525788e-05 -10.210331 0 Loop time of 10.7557 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2101390428 -10.2103305306 -10.2103305306 Force two-norm initial, final = 0.0531982 7.36639e-07 Force max component initial, final = 0.0519565 1.59545e-07 Final line search alpha, max atom move = 0.5 7.97724e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 97.54 Neigh | 0.03495 | 0.03495 | 0.03495 | 0.0 | 0.32 Comm | 0.060994 | 0.060994 | 0.060994 | 0.0 | 0.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.01 Other | | 0.1679 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138917 ave 138917 max 138917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138917 Ave neighs/atom = 1197.56 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 : 1606481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606481 -10.214032 -10.214032 -7.6671127 1.7908551 -0.60777707 -24.184416 -10.214032 0 1606500 -10.214288 -10.214288 3.4181574 7.2953966 3.1646626 -0.20558715 -10.214288 0 1606600 -10.214321 -10.214321 0.10801066 0.2030899 -0.18299153 0.30393362 -10.214321 0 1606700 -10.214323 -10.214323 -0.19595918 -0.24223001 -0.17165919 -0.17398834 -10.214323 0 1606800 -10.214324 -10.214324 0.019383869 -0.056577646 0.085069781 0.029659473 -10.214324 0 1606900 -10.214324 -10.214324 0.048955843 0.049024015 0.052870452 0.044973062 -10.214324 0 1607000 -10.214324 -10.214324 -0.011489429 -0.0045762826 -0.0022655004 -0.027626503 -10.214324 0 1607100 -10.214324 -10.214324 -0.00087316188 -0.010252376 -0.0085228802 0.01615577 -10.214324 0 1607200 -10.214324 -10.214324 -0.0077124667 -0.014135247 0.0067327187 -0.015734872 -10.214324 0 1607300 -10.214324 -10.214324 -0.004936646 -0.01010881 0.0016909037 -0.0063920312 -10.214324 0 1607400 -10.214324 -10.214324 -0.00053512428 -0.0013564745 9.2917486e-05 -0.00034181586 -10.214324 0 1607500 -10.214324 -10.214324 -1.0959306e-06 -2.7889699e-06 -1.0077024e-06 5.0888033e-07 -10.214324 0 1607600 -10.214324 -10.214324 1.2900525e-06 7.4792966e-07 8.1857501e-07 2.3036528e-06 -10.214324 0 1607700 -10.214324 -10.214324 -3.9605532e-08 3.4923615e-08 5.1013496e-08 -2.0475371e-07 -10.214324 0 1607800 -10.214324 -10.214324 -5.0605518e-09 -1.4551296e-08 -1.3590573e-08 1.2960214e-08 -10.214324 0 1607844 -10.214324 -10.214324 8.4724852e-09 9.8890347e-09 9.9044483e-09 5.6239725e-09 -10.214324 0 Loop time of 20.5605 on 1 procs for 1363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2140324654 -10.2143241141 -10.2143241141 Force two-norm initial, final = 0.0649395 4.12558e-11 Force max component initial, final = 0.0634485 2.59761e-11 Final line search alpha, max atom move = 1 2.59761e-11 Iterations, force evaluations = 1363 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 97.73 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 0.14 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.56 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.3198 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138969 ave 138969 max 138969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138969 Ave neighs/atom = 1198.01 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 : 1607844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607844 -10.218747 -10.218747 -9.0680107 1.794252 -0.6650653 -28.333219 -10.218747 0 1607900 -10.219145 -10.219145 0.55223475 -0.67095799 -0.2092366 2.5368988 -10.219145 0 1608000 -10.219156 -10.219156 -0.80590527 -0.70313734 -1.2551324 -0.45944603 -10.219156 0 1608100 -10.219157 -10.219157 -0.1330149 -0.19143326 -0.159802 -0.047809427 -10.219157 0 1608200 -10.219157 -10.219157 0.012653924 0.021126284 -0.082271788 0.099107276 -10.219157 0 1608300 -10.219157 -10.219157 -0.0011308738 -8.6149013e-05 -0.0060343478 0.0027278754 -10.219157 0 1608400 -10.219157 -10.219157 -0.017436594 -0.029491488 -0.016937111 -0.0058811843 -10.219157 0 1608500 -10.219157 -10.219157 0.0032126467 0.011240133 0.0015524748 -0.003154668 -10.219157 0 1608600 -10.219157 -10.219157 -6.0107792e-05 -0.0012260017 0.00077118009 0.00027449823 -10.219157 0 1608700 -10.219157 -10.219157 0.00065292785 0.00096380018 0.00056415896 0.00043082441 -10.219157 0 1608800 -10.219157 -10.219157 -5.2652944e-06 2.3009905e-05 -1.9951627e-05 -1.8854161e-05 -10.219157 0 1608900 -10.219157 -10.219157 -5.524129e-09 -4.6176812e-09 -7.5078708e-09 -4.4468351e-09 -10.219157 0 1608901 -10.219157 -10.219157 -5.524129e-09 -4.6176812e-09 -7.5078708e-09 -4.4468351e-09 -10.219157 0 Loop time of 15.9203 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2187474999 -10.21915713 -10.21915713 Force two-norm initial, final = 0.0760243 1.62812e-09 Force max component initial, final = 0.0743059 3.54993e-10 Final line search alpha, max atom move = 0.5 1.77496e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.59 Neigh | 0.044088 | 0.044088 | 0.044088 | 0.0 | 0.28 Comm | 0.089847 | 0.089847 | 0.089847 | 0.0 | 0.56 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.01 Other | | 0.2476 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 1196.36 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 : 1608901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608901 -10.224285 -10.224285 -10.406773 1.6252672 -0.6875076 -32.158079 -10.224285 0 1609000 -10.22482 -10.22482 -0.25930999 1.2228751 -1.4741017 -0.52670336 -10.22482 0 1609100 -10.224823 -10.224823 0.05768253 0.21664915 -0.21326715 0.16966559 -10.224823 0 1609200 -10.224823 -10.224823 0.011975045 -0.098493441 0.052549971 0.081868604 -10.224823 0 1609300 -10.224824 -10.224824 -0.033610162 0.020341531 0.035512061 -0.15668408 -10.224824 0 1609400 -10.224824 -10.224824 -0.0061769291 -0.006166185 -0.0037652983 -0.0085993039 -10.224824 0 1609500 -10.224824 -10.224824 -9.8973784e-05 -0.00014910409 -1.4192163e-05 -0.0001336251 -10.224824 0 1609600 -10.224824 -10.224824 -1.1050379e-05 -5.9160352e-06 -6.289419e-06 -2.0945683e-05 -10.224824 0 1609605 -10.224824 -10.224824 2.4993756e-07 1.5835192e-06 1.9491542e-06 -2.7828607e-06 -10.224824 0 Loop time of 10.6344 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2242845061 -10.2248235462 -10.2248235462 Force two-norm initial, final = 0.0862204 1.55343e-08 Force max component initial, final = 0.0843008 7.29526e-09 Final line search alpha, max atom move = 0.5 3.64763e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.27 Neigh | 0.062752 | 0.062752 | 0.062752 | 0.0 | 0.59 Comm | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 1197.64 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 : 1609605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609605 -10.230592 -10.230592 -11.564082 1.2554894 -0.61949512 -35.328242 -10.230592 0 1609700 -10.231248 -10.231248 0.34140753 0.59953338 0.1878972 0.23679201 -10.231248 0 1609800 -10.231254 -10.231254 -0.01802697 0.1003816 -0.055988329 -0.098474178 -10.231254 0 1609900 -10.231255 -10.231255 -0.17849906 -0.078809517 -0.24379572 -0.21289195 -10.231255 0 1610000 -10.231256 -10.231256 0.21986828 0.12724187 0.28341295 0.24895004 -10.231256 0 1610100 -10.231257 -10.231257 -0.024754649 -0.035593738 -0.041462371 0.0027921609 -10.231257 0 1610200 -10.231257 -10.231257 0.050581268 0.02933499 0.052917123 0.069491692 -10.231257 0 1610300 -10.231257 -10.231257 -0.0052014544 0.00020901124 -0.0027372576 -0.013076117 -10.231257 0 1610400 -10.231257 -10.231257 0.0033455614 0.0014010829 0.0048732944 0.0037623071 -10.231257 0 1610500 -10.231257 -10.231257 0.0020081745 -0.0014339578 0.0022882295 0.0051702517 -10.231257 0 1610600 -10.231257 -10.231257 -7.5069637e-05 0.0014811933 -0.0017227045 1.6302304e-05 -10.231257 0 1610665 -10.231257 -10.231257 1.6903808e-06 -6.8199921e-05 9.0246436e-05 -1.6975372e-05 -10.231257 0 Loop time of 16.0067 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2305920599 -10.2312568583 -10.2312568583 Force two-norm initial, final = 0.0946548 5.99741e-07 Force max component initial, final = 0.0925665 2.36352e-07 Final line search alpha, max atom move = 0.5 1.18176e-07 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.611 | 15.611 | 15.611 | 0.0 | 97.53 Neigh | 0.055114 | 0.055114 | 0.055114 | 0.0 | 0.34 Comm | 0.090805 | 0.090805 | 0.090805 | 0.0 | 0.57 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2484 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138912 ave 138912 max 138912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138912 Ave neighs/atom = 1197.52 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 : 1610665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610665 -10.237521 -10.237521 -12.391988 0.56493238 -0.41097183 -37.329926 -10.237521 0 1610700 -10.238209 -10.238209 1.1483063 1.0595011 1.4250279 0.96038983 -10.238209 0 1610800 -10.23828 -10.23828 0.11262318 -0.20878688 0.024342464 0.52231395 -10.23828 0 1610900 -10.23828 -10.23828 -0.027348934 -0.067135099 0.0065803619 -0.021492066 -10.23828 0 1611000 -10.23828 -10.23828 -7.1751393e-05 -5.8617533e-05 0.00037433286 -0.0005309695 -10.23828 0 1611100 -10.23828 -10.23828 -0.00060069924 -0.00061076127 0.0020069095 -0.003198246 -10.23828 0 1611193 -10.23828 -10.23828 -0.00073598674 -0.00049519618 -0.00056472061 -0.0011480434 -10.23828 0 Loop time of 8.01442 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.237520603 -10.2382802714 -10.2382802714 Force two-norm initial, final = 0.0999684 3.63409e-06 Force max component initial, final = 0.0977598 3.00667e-06 Final line search alpha, max atom move = 1 3.00667e-06 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7576 | 7.7576 | 7.7576 | 0.0 | 96.80 Neigh | 0.08424 | 0.08424 | 0.08424 | 0.0 | 1.05 Comm | 0.048478 | 0.048478 | 0.048478 | 0.0 | 0.60 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.01 Other | | 0.1234 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138982 ave 138982 max 138982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138982 Ave neighs/atom = 1198.12 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 : 1611193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611193 -10.244753 -10.244753 -12.635888 -0.43378239 0.026789806 -37.500673 -10.244753 0 1611200 -10.245274 -10.245274 -1.4311078 -1.7273255 -1.8011154 -0.76488241 -10.245274 0 1611300 -10.245533 -10.245533 -0.021065213 0.015570227 -0.019371491 -0.059394375 -10.245533 0 1611400 -10.245533 -10.245533 -0.036281978 0.03339743 -0.058481096 -0.083762268 -10.245533 0 1611500 -10.245533 -10.245533 -0.032805418 -0.10380731 0.0080573885 -0.0026663269 -10.245533 0 1611600 -10.245534 -10.245534 -0.037563125 0.16615982 -0.088473731 -0.19037546 -10.245534 0 1611700 -10.245534 -10.245534 -0.036204686 -0.030475417 -0.071096064 -0.0070425781 -10.245534 0 1611800 -10.245534 -10.245534 0.02426368 0.035300214 0.0054740696 0.032016757 -10.245534 0 1611900 -10.245534 -10.245534 0.067291481 0.1197034 0.029072209 0.053098833 -10.245534 0 1612000 -10.245534 -10.245534 -0.00070900359 -0.00010456992 -0.0010950731 -0.00092736774 -10.245534 0 1612091 -10.245534 -10.245534 3.6706549e-05 5.5244573e-05 4.3141084e-05 1.1733989e-05 -10.245534 0 Loop time of 13.5547 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2447527445 -10.2455339204 -10.2455339204 Force two-norm initial, final = 0.100427 1.91032e-07 Force max component initial, final = 0.0981533 1.445e-07 Final line search alpha, max atom move = 1 1.445e-07 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.213 | 13.213 | 13.213 | 0.0 | 97.48 Neigh | 0.052484 | 0.052484 | 0.052484 | 0.0 | 0.39 Comm | 0.077267 | 0.077267 | 0.077267 | 0.0 | 0.57 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.01 Other | | 0.2103 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139163 ave 139163 max 139163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139163 Ave neighs/atom = 1199.68 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 : 1612091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612091 -10.251721 -10.251721 -11.961417 -1.7988948 0.76747642 -34.852832 -10.251721 0 1612100 -10.252182 -10.252182 -3.4017429 -0.95754735 -0.56783339 -8.679848 -10.252182 0 1612200 -10.2524 -10.2524 -0.43072628 -0.64136587 -0.38181874 -0.26899423 -10.2524 0 1612300 -10.252402 -10.252402 0.051443764 0.23315945 0.28864944 -0.3674776 -10.252402 0 1612400 -10.252403 -10.252403 0.20494784 0.27393283 0.02811362 0.31279706 -10.252403 0 1612500 -10.252404 -10.252404 -0.04195292 -0.035552515 -0.079392293 -0.010913951 -10.252404 0 1612600 -10.252404 -10.252404 0.037829263 0.028255728 0.050831374 0.034400686 -10.252404 0 1612700 -10.252404 -10.252404 0.0072942248 0.022348205 0.040458612 -0.040924142 -10.252404 0 1612800 -10.252404 -10.252404 -0.0046105846 0.0025191522 -0.013129391 -0.0032215146 -10.252404 0 1612900 -10.252404 -10.252404 0.0010440397 0.0019373016 0.00073174427 0.00046307327 -10.252404 0 1613000 -10.252404 -10.252404 -0.00063752203 -0.0007528053 0.0027622054 -0.0039219662 -10.252404 0 1613071 -10.252404 -10.252404 0.00046977765 0.0011282781 0.00010710678 0.00017394808 -10.252404 0 Loop time of 14.7778 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 = -10.2517210084 -10.2524038225 -10.2524038225 Force two-norm initial, final = 0.0934865 3.8046e-06 Force max component initial, final = 0.0911737 2.94978e-06 Final line search alpha, max atom move = 1 2.94978e-06 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 97.47 Neigh | 0.058466 | 0.058466 | 0.058466 | 0.0 | 0.40 Comm | 0.084911 | 0.084911 | 0.084911 | 0.0 | 0.57 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.2287 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139268 ave 139268 max 139268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139268 Ave neighs/atom = 1200.59 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 : 1613071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613071 -10.257579 -10.257579 -9.9261366 -3.3413912 1.9177415 -28.35476 -10.257579 0 1613100 -10.257984 -10.257984 0.22625116 0.37335295 0.34956676 -0.044166225 -10.257984 0 1613200 -10.258027 -10.258027 -0.58698482 -0.88578849 -0.42485867 -0.4503073 -10.258027 0 1613300 -10.258029 -10.258029 0.258445 0.49894245 0.19861785 0.077774694 -10.258029 0 1613400 -10.258031 -10.258031 0.072748889 0.082997876 0.23233239 -0.097083597 -10.258031 0 1613500 -10.258033 -10.258033 0.15515493 0.25923875 0.15450585 0.051720196 -10.258033 0 1613600 -10.258033 -10.258033 0.03702107 -0.049516268 0.0091639602 0.15141552 -10.258033 0 1613700 -10.258033 -10.258033 0.00214132 0.011909217 -0.012526466 0.0070412093 -10.258033 0 1613800 -10.258033 -10.258033 -0.0017450902 0.017930593 -0.017328763 -0.0058371009 -10.258033 0 1613900 -10.258033 -10.258033 -0.00023731975 -2.373849e-05 -6.8673427e-05 -0.00061954732 -10.258033 0 1614000 -10.258033 -10.258033 -1.9619821e-05 -3.0906497e-05 -8.3597924e-06 -1.9593173e-05 -10.258033 0 1614100 -10.258033 -10.258033 -7.3450017e-08 -1.5537558e-08 -1.4357415e-07 -6.1238346e-08 -10.258033 0 1614131 -10.258033 -10.258033 -2.9076643e-10 4.3002301e-09 4.646774e-09 -9.8193034e-09 -10.258033 0 Loop time of 16.0158 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575786929 -10.2580327269 -10.2580327269 Force two-norm initial, final = 0.0766332 1.14368e-10 Force max component initial, final = 0.0741388 2.89038e-11 Final line search alpha, max atom move = 0.5 1.44519e-11 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 97.58 Neigh | 0.047805 | 0.047805 | 0.047805 | 0.0 | 0.30 Comm | 0.090299 | 0.090299 | 0.090299 | 0.0 | 0.56 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.2489 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 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 : 1614131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614131 -10.261349 -10.261349 -6.3701599 -4.8448033 3.4668952 -17.732572 -10.261349 0 1614200 -10.261527 -10.261527 -0.7040654 -1.6109487 0.071168166 -0.5724157 -10.261527 0 1614300 -10.261529 -10.261529 -0.03121433 0.010941836 -0.11300384 0.0084190115 -10.261529 0 1614400 -10.261529 -10.261529 -0.029004068 -0.10079271 0.024120101 -0.010339591 -10.261529 0 1614500 -10.261529 -10.261529 0.033182123 0.012709268 0.018045303 0.068791799 -10.261529 0 1614600 -10.261529 -10.261529 0.0012476101 0.0011025217 0.00091699341 0.0017233151 -10.261529 0 1614700 -10.261529 -10.261529 2.5903288e-05 5.8789063e-06 1.0707129e-05 6.112383e-05 -10.261529 0 1614800 -10.261529 -10.261529 1.2151296e-05 8.0691396e-06 3.4864781e-06 2.489827e-05 -10.261529 0 1614842 -10.261529 -10.261529 3.8560468e-09 -3.1426388e-08 9.9996768e-09 3.2994852e-08 -10.261529 0 Loop time of 10.7333 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2613493637 -10.2615292752 -10.2615292752 Force two-norm initial, final = 0.0500352 6.27522e-10 Force max component initial, final = 0.0463474 1.22212e-10 Final line search alpha, max atom move = 0.5 6.11058e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.64 Neigh | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.24 Comm | 0.060695 | 0.060695 | 0.060695 | 0.0 | 0.57 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1658 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139484 ave 139484 max 139484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139484 Ave neighs/atom = 1202.45 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 : 1614842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614842 -10.262361 -10.262361 -1.6712264 -5.9820439 5.1421458 -4.1737811 -10.262361 0 1614900 -10.262379 -10.262379 0.0078675814 -0.057054363 -0.14212226 0.22277937 -10.262379 0 1615000 -10.26238 -10.26238 0.044738717 0.015785564 0.031357957 0.087072629 -10.26238 0 1615100 -10.26238 -10.26238 0.053942503 0.085278844 0.12434653 -0.047797868 -10.26238 0 1615200 -10.26238 -10.26238 -0.018751232 -0.022670841 -0.01751298 -0.016069874 -10.26238 0 1615300 -10.26238 -10.26238 -0.02315223 -0.030364735 -0.013877182 -0.025214774 -10.26238 0 1615400 -10.26238 -10.26238 -0.0053477617 -0.0069642284 0.004339773 -0.01341883 -10.26238 0 1615500 -10.26238 -10.26238 0.00022958116 -0.00063094867 0.0040505272 -0.002730835 -10.26238 0 1615600 -10.26238 -10.26238 -0.00073492994 -0.00048724935 -0.0010716862 -0.00064585425 -10.26238 0 1615700 -10.26238 -10.26238 2.9632591e-06 -3.5634277e-06 2.7609832e-06 9.6922217e-06 -10.26238 0 1615800 -10.26238 -10.26238 4.0021383e-07 1.5080617e-06 6.2527568e-07 -9.3269589e-07 -10.26238 0 1615867 -10.26238 -10.26238 -2.8069111e-09 -1.7387297e-09 -1.6030538e-09 -5.0789498e-09 -10.26238 0 Loop time of 15.4113 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2623605349 -10.2623801767 -10.2623801767 Force two-norm initial, final = 0.023571 1.97763e-11 Force max component initial, final = 0.0156316 1.32718e-11 Final line search alpha, max atom move = 1 1.32718e-11 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 97.81 Neigh | 0.010995 | 0.010995 | 0.010995 | 0.0 | 0.07 Comm | 0.085087 | 0.085087 | 0.085087 | 0.0 | 0.55 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.2397 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139520 ave 139520 max 139520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139520 Ave neighs/atom = 1202.76 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 : 1615867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615867 -10.260702 -10.260702 3.0384676 -6.5614985 6.4849677 9.1919335 -10.260702 0 1615900 -10.260746 -10.260746 -0.42346891 0.57941795 -0.7700331 -1.0797916 -10.260746 0 1616000 -10.260751 -10.260751 -0.098335236 -0.29495031 0.017475175 -0.017530572 -10.260751 0 1616100 -10.260753 -10.260753 -0.053149218 0.087257115 -0.13921384 -0.10749093 -10.260753 0 1616200 -10.260753 -10.260753 0.0126128 0.0026313794 0.019383106 0.015823913 -10.260753 0 1616300 -10.260753 -10.260753 0.032203922 0.023125998 0.030079982 0.043405785 -10.260753 0 1616400 -10.260753 -10.260753 -0.0004427137 -0.00064399557 -0.00049100225 -0.00019314327 -10.260753 0 1616500 -10.260753 -10.260753 -0.00012971359 -0.00017433113 -0.00019267134 -2.2138281e-05 -10.260753 0 1616573 -10.260753 -10.260753 -8.5621205e-09 -4.5936176e-09 -1.5830954e-08 -5.2617898e-09 -10.260753 0 Loop time of 10.6536 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2607015469 -10.2607527489 -10.2607527489 Force two-norm initial, final = 0.034525 4.02043e-09 Force max component initial, final = 0.0240179 8.57231e-10 Final line search alpha, max atom move = 0.5 4.28616e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 97.79 Neigh | 0.010881 | 0.010881 | 0.010881 | 0.0 | 0.10 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139466 ave 139466 max 139466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139466 Ave neighs/atom = 1202.29 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616573 -10.257184 -10.257184 6.6214297 -6.5534251 7.1203639 19.29735 -10.257184 0 1616600 -10.257351 -10.257351 -0.57822571 -0.74118603 -0.46165706 -0.53183403 -10.257351 0 1616700 -10.257368 -10.257368 -0.093539386 -0.10179497 0.048099997 -0.22692319 -10.257368 0 1616800 -10.257369 -10.257369 -0.03336257 -0.05975312 -0.01071824 -0.029616349 -10.257369 0 1616900 -10.257369 -10.257369 -0.0015574973 -0.040726912 0.021833593 0.014220828 -10.257369 0 1617000 -10.257369 -10.257369 -0.0080674815 -0.0090075877 -0.043991549 0.028796692 -10.257369 0 1617100 -10.257369 -10.257369 -0.0020724049 -0.0014781475 -0.00033328091 -0.0044057864 -10.257369 0 1617200 -10.257369 -10.257369 0.00085605794 0.00047570671 0.0020451201 4.7347014e-05 -10.257369 0 1617279 -10.257369 -10.257369 3.8264576e-07 -1.2561919e-06 1.3644689e-06 1.0396603e-06 -10.257369 0 Loop time of 10.667 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2571838047 -10.2573686756 -10.2573686756 Force two-norm initial, final = 0.0575746 1.79509e-07 Force max component initial, final = 0.0504278 4.0071e-08 Final line search alpha, max atom move = 0.5 2.00355e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.426 | 10.426 | 10.426 | 0.0 | 97.75 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.14 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.55 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.01 Other | | 0.1659 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139354 ave 139354 max 139354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139354 Ave neighs/atom = 1201.33 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 : 1617279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617279 -10.260935 -10.260935 -6.81651 -1.3021225 -0.052511494 -19.094896 -10.260935 0 1617300 -10.26111 -10.26111 -0.80471383 -0.99775466 -0.77818234 -0.63820451 -10.26111 0 1617400 -10.261133 -10.261133 0.25034323 0.042130321 0.27410365 0.43479573 -10.261133 0 1617500 -10.261133 -10.261133 -0.11499391 -0.26149443 0.050972838 -0.13446014 -10.261133 0 1617600 -10.261134 -10.261134 -0.093442886 -0.30365396 0.025947676 -0.0026223737 -10.261134 0 1617700 -10.261135 -10.261135 -0.013544688 -0.0034633718 -0.03934005 0.0021693571 -10.261135 0 1617800 -10.261135 -10.261135 -0.002508413 -0.0030129781 0.0032621862 -0.007774447 -10.261135 0 1617900 -10.261135 -10.261135 0.0040811061 0.0034766942 0.0066327709 0.0021338531 -10.261135 0 1618000 -10.261135 -10.261135 -0.0028677619 -0.0055180877 -0.003116361 3.1163174e-05 -10.261135 0 1618100 -10.261135 -10.261135 -0.00012139375 -7.8700517e-05 -0.00012429551 -0.00016118522 -10.261135 0 1618200 -10.261135 -10.261135 -4.7566289e-05 -3.2785887e-05 4.839441e-05 -0.00015830739 -10.261135 0 1618300 -10.261135 -10.261135 1.2985899e-07 3.1179951e-07 1.7034552e-07 -9.256806e-08 -10.261135 0 1618368 -10.261135 -10.261135 6.6319271e-08 7.9628366e-08 7.9835209e-08 3.9494238e-08 -10.261135 0 Loop time of 16.4127 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.260934977 -10.2611347331 -10.2611347331 Force two-norm initial, final = 0.0512745 3.31431e-10 Force max component initial, final = 0.0499096 2.08608e-10 Final line search alpha, max atom move = 1 2.08608e-10 Iterations, force evaluations = 1089 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 97.71 Neigh | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.18 Comm | 0.091311 | 0.091311 | 0.091311 | 0.0 | 0.56 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.2535 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139398 ave 139398 max 139398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139398 Ave neighs/atom = 1201.71 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 : 1618368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618368 -10.257035 -10.257035 7.676411 -6.8997022 7.9582888 21.970646 -10.257035 0 1618400 -10.257248 -10.257248 0.33986684 0.82292446 1.3255234 -1.1288473 -10.257248 0 1618500 -10.257269 -10.257269 0.078013211 0.10489827 0.082394119 0.046747245 -10.257269 0 1618600 -10.25727 -10.25727 0.075409224 0.045051531 0.021714915 0.15946123 -10.25727 0 1618700 -10.25727 -10.25727 1.2324282e-05 -0.00021015392 -0.00024284538 0.00048997215 -10.25727 0 1618738 -10.25727 -10.25727 -1.177082e-05 -8.4446727e-05 -4.9728832e-05 9.8863099e-05 -10.25727 0 Loop time of 5.57155 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2570353423 -10.2572696195 -10.2572696195 Force two-norm initial, final = 0.0649904 5.4208e-07 Force max component initial, final = 0.0574118 2.58323e-07 Final line search alpha, max atom move = 0.5 1.29162e-07 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4299 | 5.4299 | 5.4299 | 0.0 | 97.46 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.41 Comm | 0.031761 | 0.031761 | 0.031761 | 0.0 | 0.57 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.08624 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139538 ave 139538 max 139538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139538 Ave neighs/atom = 1202.91 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 : 1618738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618738 -10.252762 -10.252762 8.5472008 -6.05117 7.3210744 24.371698 -10.252762 0 1618800 -10.253035 -10.253035 0.0046410848 0.30609893 0.039794026 -0.3319697 -10.253035 0 1618900 -10.253041 -10.253041 -0.013254659 0.12059484 -0.10969243 -0.050666385 -10.253041 0 1619000 -10.253041 -10.253041 -0.0020847154 -0.010920423 0.012725335 -0.0080590583 -10.253041 0 1619100 -10.253041 -10.253041 -0.00024793901 -0.00062935817 -0.00033733458 0.00022287574 -10.253041 0 1619200 -10.253041 -10.253041 0.00018599793 0.000882217 -0.00064870554 0.00032448233 -10.253041 0 1619300 -10.253041 -10.253041 -7.9257682e-05 -3.7984051e-05 -9.7388556e-05 -0.00010240044 -10.253041 0 1619400 -10.253041 -10.253041 1.8865958e-05 4.7691262e-05 -3.594978e-06 1.250159e-05 -10.253041 0 1619444 -10.253041 -10.253041 -2.0295017e-07 -2.2634788e-07 -1.974264e-07 -1.8507623e-07 -10.253041 0 Loop time of 10.6498 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2527619285 -10.2530413618 -10.2530413618 Force two-norm initial, final = 0.0698555 1.78203e-08 Force max component initial, final = 0.0637022 3.87817e-09 Final line search alpha, max atom move = 0.5 1.93909e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 97.68 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.21 Comm | 0.059194 | 0.059194 | 0.059194 | 0.0 | 0.56 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.01 Other | | 0.1654 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139486 ave 139486 max 139486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139486 Ave neighs/atom = 1202.47 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 : 1619444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619444 -10.248752 -10.248752 8.2502432 -5.0790195 6.3203219 23.509427 -10.248752 0 1619500 -10.248998 -10.248998 0.38229295 0.26330308 0.18395784 0.69961791 -10.248998 0 1619600 -10.249004 -10.249004 -0.21204419 0.0379791 -0.0075894461 -0.66652223 -10.249004 0 1619700 -10.249006 -10.249006 0.17447896 0.23756814 0.22820659 0.057662137 -10.249006 0 1619800 -10.249007 -10.249007 -0.046133037 -1.0837693 -0.29071323 1.2360834 -10.249007 0 1619900 -10.249008 -10.249008 0.0073756793 0.0097151227 0.0093057157 0.0031061994 -10.249008 0 1620000 -10.249008 -10.249008 0.0093548506 -0.011139982 0.013423896 0.025780638 -10.249008 0 1620100 -10.249008 -10.249008 -0.00069717061 -0.00072619328 -0.0019084076 0.00054308903 -10.249008 0 1620200 -10.249008 -10.249008 0.00014052393 -0.00062092343 0.0012900378 -0.00024754254 -10.249008 0 1620300 -10.249008 -10.249008 -0.00019894953 -0.00018688261 -0.00017129679 -0.00023866918 -10.249008 0 1620400 -10.249008 -10.249008 -3.1563365e-06 -3.9288373e-06 -1.3518381e-06 -4.188334e-06 -10.249008 0 1620500 -10.249008 -10.249008 1.4964675e-09 1.5625383e-09 1.2987246e-09 1.6281397e-09 -10.249008 0 1620507 -10.249008 -10.249008 7.2582178e-09 7.1401208e-09 8.2648606e-09 6.3696719e-09 -10.249008 0 Loop time of 16.0597 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2487519266 -10.249007827 -10.249007827 Force two-norm initial, final = 0.0664456 1.14548e-10 Force max component initial, final = 0.0614661 2.32342e-11 Final line search alpha, max atom move = 0.5 1.16171e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 97.70 Neigh | 0.029571 | 0.029571 | 0.029571 | 0.0 | 0.18 Comm | 0.089317 | 0.089317 | 0.089317 | 0.0 | 0.56 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.2483 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139410 ave 139410 max 139410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139410 Ave neighs/atom = 1201.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620507 -10.245314 -10.245314 7.1836455 -4.0502223 5.1175456 20.483613 -10.245314 0 1620600 -10.245508 -10.245508 -0.03616246 -0.026496175 -0.072265994 -0.0097252101 -10.245508 0 1620700 -10.245508 -10.245508 -0.00028637534 0.0058137478 0.0013237399 -0.0079966137 -10.245508 0 1620800 -10.245508 -10.245508 0.0051127622 0.021599454 0.0079730339 -0.014234201 -10.245508 0 1620900 -10.245508 -10.245508 0.00051936195 -0.00061410619 -0.00030790864 0.0024801007 -10.245508 0 1621000 -10.245508 -10.245508 -5.7247883e-05 0.00013074612 -0.0010093983 0.00070690852 -10.245508 0 1621099 -10.245508 -10.245508 0.00087349812 0.0003731592 0.0010333803 0.0012139548 -10.245508 0 Loop time of 8.93276 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2453142608 -10.2455083648 -10.2455083648 Force two-norm initial, final = 0.0574601 4.31895e-06 Force max component initial, final = 0.0535703 3.17472e-06 Final line search alpha, max atom move = 1 3.17472e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7171 | 8.7171 | 8.7171 | 0.0 | 97.59 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.29 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.56 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.01 Other | | 0.1389 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139328 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 1201.1 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 : 1621099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621099 -10.242606 -10.242606 5.6941623 -3.0870788 3.8776949 16.291871 -10.242606 0 1621100 -10.242612 -10.242612 -3.4795155 -5.1401685 -3.0853518 -2.2130264 -10.242612 0 1621200 -10.242729 -10.242729 0.022715297 0.031383055 -0.0010567731 0.037819608 -10.242729 0 1621300 -10.242729 -10.242729 -0.00059533909 0.0075854433 -0.013270661 0.0038992009 -10.242729 0 1621400 -10.242729 -10.242729 0.016703858 0.030627269 0.034330698 -0.014846394 -10.242729 0 1621500 -10.242729 -10.242729 0.002265988 0.008222992 0.0097455592 -0.011170587 -10.242729 0 1621600 -10.242729 -10.242729 -3.894744e-05 -7.5510007e-05 0.00030213242 -0.00034346473 -10.242729 0 1621700 -10.242729 -10.242729 1.1876639e-07 2.7988207e-06 -6.6433794e-07 -1.7781836e-06 -10.242729 0 1621740 -10.242729 -10.242729 -7.8751249e-06 -2.0842985e-05 -1.0231843e-05 7.4494528e-06 -10.242729 0 Loop time of 9.68129 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.242605851 -10.2427293619 -10.2427293619 Force two-norm initial, final = 0.0455228 6.39771e-08 Force max component initial, final = 0.0426186 5.45381e-08 Final line search alpha, max atom move = 1 5.45381e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4502 | 9.4502 | 9.4502 | 0.0 | 97.61 Neigh | 0.026018 | 0.026018 | 0.026018 | 0.0 | 0.27 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.56 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Other | | 0.1498 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139296 ave 139296 max 139296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139296 Ave neighs/atom = 1200.83 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 : 1621740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621740 -10.240703 -10.240703 3.9884916 -2.1136439 2.6242505 11.454868 -10.240703 0 1621800 -10.240759 -10.240759 -0.16631773 0.11228966 0.16180968 -0.77305252 -10.240759 0 1621900 -10.240763 -10.240763 -0.38372178 -0.2163995 -0.3075948 -0.62717104 -10.240763 0 1622000 -10.240764 -10.240764 0.1207829 0.10439798 0.046876176 0.21107454 -10.240764 0 1622100 -10.240765 -10.240765 0.059411764 0.21553164 -0.023573053 -0.013723295 -10.240765 0 1622200 -10.240765 -10.240765 0.017995716 0.0086118226 0.027847764 0.01752756 -10.240765 0 1622300 -10.240765 -10.240765 0.0084770552 0.023960268 -0.01952268 0.020993577 -10.240765 0 1622400 -10.240765 -10.240765 -0.0098475741 -0.01897965 -0.028740969 0.018177896 -10.240765 0 1622500 -10.240765 -10.240765 0.00062819532 0.0021640366 -0.001625571 0.0013461204 -10.240765 0 1622563 -10.240765 -10.240765 0.00047410589 0.00049789507 0.00014290799 0.0007815146 -10.240765 0 Loop time of 12.4006 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2407026083 -10.2407649298 -10.2407649298 Force two-norm initial, final = 0.0319307 2.46522e-06 Force max component initial, final = 0.0299715 2.04479e-06 Final line search alpha, max atom move = 1 2.04479e-06 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.119 | 12.119 | 12.119 | 0.0 | 97.73 Neigh | 0.018571 | 0.018571 | 0.018571 | 0.0 | 0.15 Comm | 0.068995 | 0.068995 | 0.068995 | 0.0 | 0.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.1926 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139343 ave 139343 max 139343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139343 Ave neighs/atom = 1201.23 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 : 1622563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622563 -10.239638 -10.239638 2.2501293 -1.1488667 1.4529602 6.4462945 -10.239638 0 1622600 -10.239657 -10.239657 -0.41542426 -0.43614178 -0.14441846 -0.66571253 -10.239657 0 1622700 -10.239658 -10.239658 0.022866347 0.066846092 -0.039093246 0.040846196 -10.239658 0 1622800 -10.239658 -10.239658 0.066980943 0.0037571951 0.097611682 0.099573953 -10.239658 0 1622900 -10.239659 -10.239659 0.02350064 0.043852672 -0.0035348415 0.030184091 -10.239659 0 1623000 -10.239659 -10.239659 -0.0088189448 -0.020919073 -0.0052520802 -0.00028568118 -10.239659 0 1623100 -10.239659 -10.239659 -0.00068005323 -0.0017074307 -0.002932484 0.002599755 -10.239659 0 1623200 -10.239659 -10.239659 0.00054978121 -0.00091520263 -0.0018994656 0.0044640119 -10.239659 0 1623300 -10.239659 -10.239659 -8.9962624e-06 -0.0001236325 6.3760242e-05 3.2883474e-05 -10.239659 0 1623400 -10.239659 -10.239659 4.7631837e-05 -6.8426811e-06 0.00011443839 3.5299805e-05 -10.239659 0 1623500 -10.239659 -10.239659 2.8835e-05 7.3728608e-05 -1.5280621e-05 2.8057012e-05 -10.239659 0 1623600 -10.239659 -10.239659 2.3768333e-05 1.8593024e-05 2.397606e-05 2.8735914e-05 -10.239659 0 1623624 -10.239659 -10.239659 1.1493334e-06 -2.5077572e-06 4.1066532e-06 1.8491043e-06 -10.239659 0 Loop time of 15.9371 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2396380371 -10.2396585208 -10.2396585208 Force two-norm initial, final = 0.0179471 1.91135e-08 Force max component initial, final = 0.0168691 1.07474e-08 Final line search alpha, max atom move = 0.5 5.3737e-09 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.589 | 15.589 | 15.589 | 0.0 | 97.81 Neigh | 0.010926 | 0.010926 | 0.010926 | 0.0 | 0.07 Comm | 0.088085 | 0.088085 | 0.088085 | 0.0 | 0.55 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.01 Other | | 0.2479 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139350 ave 139350 max 139350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139350 Ave neighs/atom = 1201.29 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 : 1623624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623624 -10.239425 -10.239425 0.47657285 -0.21740994 0.30465448 1.342474 -10.239425 0 1623700 -10.239427 -10.239427 -0.018208932 -0.013686565 -0.012724859 -0.028215371 -10.239427 0 1623800 -10.239427 -10.239427 -0.011294991 -0.028384247 -0.023908478 0.018407753 -10.239427 0 1623900 -10.239427 -10.239427 0.0047173046 0.0014869984 0.0030252175 0.0096396979 -10.239427 0 1623983 -10.239427 -10.239427 -9.9322e-06 0.0003781545 -0.00044602401 3.8072913e-05 -10.239427 0 Loop time of 5.39951 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.239425043 -10.2394268729 -10.2394268729 Force two-norm initial, final = 0.00381336 1.68983e-06 Force max component initial, final = 0.00351338 1.16731e-06 Final line search alpha, max atom move = 0.5 5.83653e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2855 | 5.2855 | 5.2855 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029637 | 0.029637 | 0.029637 | 0.0 | 0.55 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Other | | 0.08398 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623983 -10.240065 -10.240065 -1.250734 0.66383438 -0.78920479 -3.6268317 -10.240065 0 1624000 -10.240071 -10.240071 0.15743169 0.15737716 -0.62483504 0.93975295 -10.240071 0 1624100 -10.240072 -10.240072 -0.049507067 -0.27309661 -0.014274966 0.13885038 -10.240072 0 1624200 -10.240072 -10.240072 -0.053617081 -0.093991692 -0.045941896 -0.020917656 -10.240072 0 1624300 -10.240072 -10.240072 -0.012721319 -0.0041351693 -0.016268224 -0.017760565 -10.240072 0 1624400 -10.240072 -10.240072 -0.0059182159 -0.015424899 -0.0011056519 -0.0012240967 -10.240072 0 1624500 -10.240072 -10.240072 -0.00061219353 -0.0009746322 -0.00099304834 0.00013109996 -10.240072 0 1624600 -10.240072 -10.240072 -0.00054757191 0.00045804179 -0.0015056029 -0.00059515463 -10.240072 0 1624694 -10.240072 -10.240072 2.0724437e-07 1.117084e-05 -1.9683641e-05 9.134534e-06 -10.240072 0 Loop time of 10.7009 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2400650042 -10.2400724166 -10.2400724166 Force two-norm initial, final = 0.0101119 1.83073e-07 Force max component initial, final = 0.00949194 5.15126e-08 Final line search alpha, max atom move = 0.5 2.57563e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 97.85 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.04 Comm | 0.058903 | 0.058903 | 0.058903 | 0.0 | 0.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Other | | 0.1658 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139386 ave 139386 max 139386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139386 Ave neighs/atom = 1201.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624694 -10.241551 -10.241551 -2.8948989 1.5762598 -1.8838854 -8.377071 -10.241551 0 1624700 -10.241575 -10.241575 -1.3964476 -1.7355209 -1.3396748 -1.1141471 -10.241575 0 1624800 -10.241587 -10.241587 -0.11500647 0.096700915 0.159327 -0.60104733 -10.241587 0 1624900 -10.241587 -10.241587 -0.046666794 -0.11172336 -0.074704812 0.046427789 -10.241587 0 1625000 -10.241587 -10.241587 0.045703842 0.068247505 0.080287207 -0.011423185 -10.241587 0 1625100 -10.241587 -10.241587 0.011428546 0.014117593 0.019799074 0.0003689696 -10.241587 0 1625200 -10.241587 -10.241587 -0.010118597 -0.015587188 -0.0044967086 -0.010271893 -10.241587 0 1625300 -10.241587 -10.241587 0.0050754774 0.0092079677 -0.001973186 0.0079916505 -10.241587 0 1625400 -10.241587 -10.241587 -0.00035694648 -0.0007105468 -0.00028680167 -7.3490955e-05 -10.241587 0 1625500 -10.241587 -10.241587 6.3427846e-05 0.00033106048 0.00013307885 -0.00027385579 -10.241587 0 1625600 -10.241587 -10.241587 6.1693111e-05 0.00050968865 -0.00021639613 -0.00010821319 -10.241587 0 1625700 -10.241587 -10.241587 1.1934098e-06 1.6416174e-05 -1.3674356e-05 8.3841223e-07 -10.241587 0 1625773 -10.241587 -10.241587 -5.087914e-09 1.8696617e-07 -5.4275968e-08 -1.4795394e-07 -10.241587 0 Loop time of 16.2626 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2415509534 -10.2415870835 -10.2415870835 Force two-norm initial, final = 0.0233527 1.90706e-08 Force max component initial, final = 0.0219229 3.98694e-09 Final line search alpha, max atom move = 0.5 1.99347e-09 Iterations, force evaluations = 1079 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.908 | 15.908 | 15.908 | 0.0 | 97.82 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.07 Comm | 0.089685 | 0.089685 | 0.089685 | 0.0 | 0.55 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.2524 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139328 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 1201.1 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625773 -10.24386 -10.24386 -4.4444783 2.4328904 -2.9320481 -12.834277 -10.24386 0 1625800 -10.243936 -10.243936 -1.4471716 -2.9214301 -0.54924521 -0.87083938 -10.243936 0 1625900 -10.243943 -10.243943 0.040809633 -0.28389668 0.15431805 0.25200753 -10.243943 0 1626000 -10.243944 -10.243944 0.0868817 -0.030941811 0.16089085 0.13069606 -10.243944 0 1626100 -10.243944 -10.243944 0.039725725 -0.00044469007 0.086872148 0.032749718 -10.243944 0 1626200 -10.243944 -10.243944 0.0045030464 -0.0077614792 -0.010410571 0.031681189 -10.243944 0 1626300 -10.243944 -10.243944 0.0065412735 0.0078176874 0.0047720697 0.0070340633 -10.243944 0 1626400 -10.243944 -10.243944 0.0098028097 0.0058583004 0.019093307 0.0044568211 -10.243944 0 1626500 -10.243944 -10.243944 -0.001046399 -0.00015423363 -0.0020458723 -0.00093909097 -10.243944 0 1626600 -10.243944 -10.243944 -3.8512553e-05 -3.3748898e-05 -4.6450097e-05 -3.5338666e-05 -10.243944 0 1626661 -10.243944 -10.243944 3.5247626e-06 4.8712494e-06 1.8387687e-06 3.8642698e-06 -10.243944 0 Loop time of 13.3757 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2438595346 -10.2439442901 -10.2439442901 Force two-norm initial, final = 0.0357975 3.58392e-08 Force max component initial, final = 0.0335837 1.27439e-08 Final line search alpha, max atom move = 1 1.27439e-08 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.078 | 13.078 | 13.078 | 0.0 | 97.77 Neigh | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.11 Comm | 0.074076 | 0.074076 | 0.074076 | 0.0 | 0.55 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.01 Other | | 0.2079 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139379 ave 139379 max 139379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139379 Ave neighs/atom = 1201.54 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 : 1626661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626661 -10.246934 -10.246934 -5.8605819 3.2364604 -4.0004081 -16.817798 -10.246934 0 1626700 -10.247073 -10.247073 2.893815 4.0066852 2.8347187 1.8400411 -10.247073 0 1626800 -10.247081 -10.247081 0.014701177 0.025897598 -0.0094771505 0.027683082 -10.247081 0 1626900 -10.247081 -10.247081 0.014903106 0.0079213804 0.024669039 0.012118898 -10.247081 0 1627000 -10.247081 -10.247081 0.00028343322 0.0009145845 6.7214088e-05 -0.00013149893 -10.247081 0 1627100 -10.247081 -10.247081 0.00041954985 0.00027427541 0.00019657447 0.00078779967 -10.247081 0 1627171 -10.247081 -10.247081 -2.0111711e-05 -1.0666041e-05 -6.4719308e-05 1.5050216e-05 -10.247081 0 Loop time of 7.68497 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2469336724 -10.2470805901 -10.2470805901 Force two-norm initial, final = 0.0470107 2.82308e-07 Force max component initial, final = 0.0439997 1.69289e-07 Final line search alpha, max atom move = 1 1.69289e-07 Iterations, force evaluations = 510 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4921 | 7.4921 | 7.4921 | 0.0 | 97.49 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.38 Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.57 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Other | | 0.1188 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139411 ave 139411 max 139411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139411 Ave neighs/atom = 1201.82 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 : 1627171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627171 -10.250655 -10.250655 -6.930323 4.0732405 -5.0011475 -19.863062 -10.250655 0 1627200 -10.250849 -10.250849 -0.25310914 -0.26910705 0.0066651399 -0.49688551 -10.250849 0 1627300 -10.250864 -10.250864 0.18222813 0.055954539 0.21786955 0.27286029 -10.250864 0 1627400 -10.250865 -10.250865 -0.017131116 0.026350028 -0.015005136 -0.062738241 -10.250865 0 1627500 -10.250865 -10.250865 0.019708651 -0.022357692 0.074069238 0.0074144077 -10.250865 0 1627600 -10.250865 -10.250865 0.0059859933 0.016450524 0.0063713017 -0.0048638456 -10.250865 0 1627700 -10.250865 -10.250865 -0.00094101154 0.0011543993 -0.0036598124 -0.00031762148 -10.250865 0 1627800 -10.250865 -10.250865 -0.00023925486 -0.00046168846 -0.00027409888 1.8022772e-05 -10.250865 0 1627875 -10.250865 -10.250865 -1.3119691e-05 -3.868489e-07 -5.7438145e-06 -3.3228409e-05 -10.250865 0 Loop time of 10.6011 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2506552565 -10.2508648804 -10.2508648804 Force two-norm initial, final = 0.0558151 2.74514e-07 Force max component initial, final = 0.0519549 8.69175e-08 Final line search alpha, max atom move = 0.5 4.34588e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 97.67 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.21 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 0.56 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139408 ave 139408 max 139408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139408 Ave neighs/atom = 1201.79 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 : 1627875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627875 -10.254795 -10.254795 -7.5445817 4.9157211 -5.9563853 -21.593081 -10.254795 0 1627900 -10.255025 -10.255025 -0.43068354 1.6293225 -1.9394322 -0.98194092 -10.255025 0 1628000 -10.255048 -10.255048 -0.022812617 0.11267534 -0.14209609 -0.039017104 -10.255048 0 1628100 -10.255048 -10.255048 0.013373659 0.029115847 0.017812743 -0.0068076123 -10.255048 0 1628200 -10.255048 -10.255048 0.00042512549 0.0010342329 0.00034504211 -0.00010389857 -10.255048 0 1628300 -10.255048 -10.255048 0.00010096532 -0.00032205638 -0.00040233749 0.0010272898 -10.255048 0 1628400 -10.255048 -10.255048 -0.00046085344 -0.00041086191 -0.00032299714 -0.00064870129 -10.255048 0 1628500 -10.255048 -10.255048 1.0257564e-05 1.8644475e-05 1.7055231e-05 -4.9270133e-06 -10.255048 0 1628581 -10.255048 -10.255048 -6.2716845e-10 -6.37373e-08 5.6738348e-08 5.1174466e-09 -10.255048 0 Loop time of 10.6431 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2547951844 -10.2550476417 -10.2550476417 Force two-norm initial, final = 0.0612662 2.04558e-09 Force max component initial, final = 0.0564648 6.09881e-10 Final line search alpha, max atom move = 0.5 3.04941e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.56 Neigh | 0.03312 | 0.03312 | 0.03312 | 0.0 | 0.31 Comm | 0.060453 | 0.060453 | 0.060453 | 0.0 | 0.57 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139476 ave 139476 max 139476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139476 Ave neighs/atom = 1202.38 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 : 1628581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628581 -10.258947 -10.258947 -7.4155363 5.71191 -6.7541464 -21.204372 -10.258947 0 1628600 -10.25917 -10.25917 1.1870991 -0.28961576 0.28727698 3.5636361 -10.25917 0 1628700 -10.259193 -10.259193 -0.068660567 0.21896876 -0.25813287 -0.16681759 -10.259193 0 1628800 -10.259194 -10.259194 -0.01190582 -0.022840577 0.037189376 -0.050066258 -10.259194 0 1628900 -10.259195 -10.259195 -0.0077146788 -0.021963044 -0.017744582 0.01656359 -10.259195 0 1629000 -10.259195 -10.259195 -0.0048809153 -0.0062730588 -0.004716013 -0.003653674 -10.259195 0 1629100 -10.259195 -10.259195 0.00070782184 0.00051253842 -0.00055948738 0.0021704145 -10.259195 0 1629200 -10.259195 -10.259195 -1.4192883e-07 3.2151063e-06 -5.3535367e-06 1.7126439e-06 -10.259195 0 1629287 -10.259195 -10.259195 -4.6976853e-09 -1.9169224e-08 1.1021202e-09 3.9740475e-09 -10.259195 0 Loop time of 10.6793 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2589470338 -10.2591945473 -10.2591945473 Force two-norm initial, final = 0.0613325 6.84393e-09 Force max component initial, final = 0.0554323 1.82649e-09 Final line search alpha, max atom move = 0.5 9.13245e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 97.52 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.35 Comm | 0.060652 | 0.060652 | 0.060652 | 0.0 | 0.57 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.1658 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139462 ave 139462 max 139462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139462 Ave neighs/atom = 1202.26 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 : 1629287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629287 -10.262459 -10.262459 -6.136603 6.4678968 -7.2485996 -17.629106 -10.262459 0 1629300 -10.262602 -10.262602 -1.8323633 -2.8690808 -0.56322533 -2.0647836 -10.262602 0 1629400 -10.262627 -10.262627 -0.61013812 0.28300165 -1.1739547 -0.93946132 -10.262627 0 1629500 -10.262634 -10.262634 0.0024812631 -0.043983207 0.0083785749 0.043048421 -10.262634 0 1629600 -10.262634 -10.262634 0.0027554935 0.056163393 -0.078320106 0.030423193 -10.262634 0 1629700 -10.262634 -10.262634 -0.0074675852 -0.0046330898 -0.0056609356 -0.01210873 -10.262634 0 1629800 -10.262634 -10.262634 1.8992285e-06 -0.00024572482 0.00014057412 0.00011084838 -10.262634 0 1629888 -10.262634 -10.262634 2.1898356e-05 -7.946265e-05 3.7948698e-05 0.00010720902 -10.262634 0 Loop time of 9.05646 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2624593965 -10.2626339886 -10.2626339886 Force two-norm initial, final = 0.0536316 3.96326e-07 Force max component initial, final = 0.046073 2.80205e-07 Final line search alpha, max atom move = 1 2.80205e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8348 | 8.8348 | 8.8348 | 0.0 | 97.55 Neigh | 0.02933 | 0.02933 | 0.02933 | 0.0 | 0.32 Comm | 0.051488 | 0.051488 | 0.051488 | 0.0 | 0.57 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.01 Other | | 0.14 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139316 ave 139316 max 139316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139316 Ave neighs/atom = 1201 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 : 1629888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629888 -10.264444 -10.264444 -3.3114432 7.0924852 -7.2064683 -9.8203465 -10.264444 0 1629900 -10.264494 -10.264494 -0.3245773 -0.58902688 -0.35708324 -0.027621778 -10.264494 0 1630000 -10.264504 -10.264504 -0.10943536 -0.13223208 -0.29029876 0.094224763 -10.264504 0 1630100 -10.264505 -10.264505 -0.010050287 0.0038105561 -0.047877684 0.013916266 -10.264505 0 1630200 -10.264505 -10.264505 -0.0024546709 0.0010913054 -0.0099484001 0.0014930819 -10.264505 0 1630300 -10.264505 -10.264505 0.00088766781 -0.0019060028 0.0037175347 0.0008514715 -10.264505 0 1630400 -10.264505 -10.264505 0.00026376562 0.00088930488 -0.000366024 0.00026801599 -10.264505 0 1630500 -10.264505 -10.264505 -0.00055240945 -0.0009942426 -0.00011188091 -0.00055110484 -10.264505 0 1630600 -10.264505 -10.264505 -0.00011519553 -0.00010126772 -8.0289404e-05 -0.00016402948 -10.264505 0 1630602 -10.264505 -10.264505 4.0898199e-06 3.4200504e-06 1.4437806e-06 7.4056286e-06 -10.264505 0 Loop time of 10.729 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2644439346 -10.2645045815 -10.2645045815 Force two-norm initial, final = 0.0373275 1.10125e-07 Force max component initial, final = 0.0256594 2.46228e-08 Final line search alpha, max atom move = 0.5 1.23114e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 97.78 Neigh | 0.011295 | 0.011295 | 0.011295 | 0.0 | 0.11 Comm | 0.059703 | 0.059703 | 0.059703 | 0.0 | 0.56 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.1663 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139338 ave 139338 max 139338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139338 Ave neighs/atom = 1201.19 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 : 1630602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630602 -10.263994 -10.263994 1.0369263 7.2618927 -6.5159997 2.364886 -10.263994 0 1630700 -10.264008 -10.264008 0.018401213 -0.010391845 0.034088261 0.031507222 -10.264008 0 1630800 -10.264008 -10.264008 -0.022020665 -0.031833559 -0.011671209 -0.022557228 -10.264008 0 1630900 -10.264008 -10.264008 0.003285789 0.013472146 -0.02018906 0.016574281 -10.264008 0 1631000 -10.264008 -10.264008 -0.003318696 -0.0013931197 -0.0037277334 -0.0048352348 -10.264008 0 1631100 -10.264008 -10.264008 -0.0022901186 0.0015010985 -0.004308916 -0.0040625384 -10.264008 0 1631200 -10.264008 -10.264008 -0.0011784855 -0.0014390845 0.0019399643 -0.0040363362 -10.264008 0 1631300 -10.264008 -10.264008 -0.00016013142 -0.00049019444 -0.00015556848 0.00016536866 -10.264008 0 1631318 -10.264008 -10.264008 2.4826034e-06 -2.6088739e-06 9.0914203e-06 9.6526372e-07 -10.264008 0 Loop time of 10.76 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2639942846 -10.2640083871 -10.2640083871 Force two-norm initial, final = 0.0263766 2.48939e-07 Force max component initial, final = 0.0189723 4.96432e-08 Final line search alpha, max atom move = 0.5 2.48216e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 97.85 Neigh | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 0.03 Comm | 0.05939 | 0.05939 | 0.05939 | 0.0 | 0.55 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139411 ave 139411 max 139411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139411 Ave neighs/atom = 1201.82 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 : 1631318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631318 -10.260659 -10.260659 6.3431686 6.7633293 -5.1942921 17.460469 -10.260659 0 1631400 -10.260814 -10.260814 -0.029624774 -0.30341247 0.1418145 0.072723653 -10.260814 0 1631500 -10.260817 -10.260817 0.011362297 -0.26796668 0.12446348 0.17759008 -10.260817 0 1631600 -10.260818 -10.260818 -0.017230694 -0.13510967 -0.016600085 0.10001767 -10.260818 0 1631700 -10.260819 -10.260819 -0.097672231 -0.022994329 -0.049010963 -0.2210114 -10.260819 0 1631800 -10.260819 -10.260819 0.13567481 0.14820111 0.13283167 0.12599165 -10.260819 0 1631900 -10.260819 -10.260819 -0.058044285 -0.055550028 -0.061690326 -0.0568925 -10.260819 0 1632000 -10.260819 -10.260819 0.0096306871 0.013373224 0.016402066 -0.00088322942 -10.260819 0 1632100 -10.260819 -10.260819 -0.0010951419 -0.0018361113 0.00096185266 -0.0024111671 -10.260819 0 1632200 -10.260819 -10.260819 -0.0058277283 -0.0037557016 -0.008072715 -0.0056547684 -10.260819 0 1632300 -10.260819 -10.260819 8.2794723e-06 2.4374939e-05 -2.4303714e-05 2.4767193e-05 -10.260819 0 1632384 -10.260819 -10.260819 -6.1228798e-08 -8.4305094e-07 1.3558573e-08 6.4580597e-07 -10.260819 0 Loop time of 16.0186 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2606588759 -10.2608190729 -10.2608190729 Force two-norm initial, final = 0.0518908 5.5001e-09 Force max component initial, final = 0.0456184 2.20291e-09 Final line search alpha, max atom move = 0.5 1.10145e-09 Iterations, force evaluations = 1066 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.665 | 15.665 | 15.665 | 0.0 | 97.79 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 0.09 Comm | 0.088466 | 0.088466 | 0.088466 | 0.0 | 0.55 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.01 Other | | 0.249 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139412 ave 139412 max 139412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139412 Ave neighs/atom = 1201.83 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 : 1632384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632384 -10.25483 -10.25483 11.316097 5.5009668 -3.5082374 31.955562 -10.25483 0 1632400 -10.255238 -10.255238 0.11936063 -2.8352579 1.4350539 1.7582859 -10.255238 0 1632500 -10.255309 -10.255309 -0.042661456 0.0442134 0.081775943 -0.25397371 -10.255309 0 1632600 -10.255309 -10.255309 -0.16811367 -0.11126271 -0.19719703 -0.19588128 -10.255309 0 1632700 -10.255309 -10.255309 -0.0061896546 -0.016060705 0.011949309 -0.014457568 -10.255309 0 1632800 -10.255309 -10.255309 0.00090349195 -0.0015464086 -0.0038055636 0.0080624482 -10.255309 0 1632846 -10.255309 -10.255309 -0.0006121275 -0.00092164498 -0.00087414474 -4.0592792e-05 -10.255309 0 Loop time of 6.97087 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.254830025 -10.2553094302 -10.2553094302 Force two-norm initial, final = 0.0873275 3.4518e-06 Force max component initial, final = 0.0835066 2.4094e-06 Final line search alpha, max atom move = 1 2.4094e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7925 | 6.7925 | 6.7925 | 0.0 | 97.44 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 0.42 Comm | 0.03983 | 0.03983 | 0.03983 | 0.0 | 0.57 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.01 Other | | 0.1083 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139308 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 1200.93 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 : 1632846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632846 -10.247536 -10.247536 14.672513 3.6481965 -2.0059413 42.375284 -10.247536 0 1632900 -10.248305 -10.248305 -0.59133946 -0.93644975 -0.52019925 -0.31736938 -10.248305 0 1633000 -10.248331 -10.248331 0.056184488 0.059059128 -0.035546592 0.14504093 -10.248331 0 1633100 -10.248332 -10.248332 0.020001054 0.032911723 -0.017444742 0.044536182 -10.248332 0 1633200 -10.248332 -10.248332 -0.019950268 -0.023321857 -0.016564973 -0.019963975 -10.248332 0 1633300 -10.248332 -10.248332 0.006909538 0.037804609 -0.010460106 -0.0066158887 -10.248332 0 1633400 -10.248332 -10.248332 -0.0041167737 0.003005811 -0.0266154 0.011259268 -10.248332 0 1633500 -10.248332 -10.248332 -0.007466166 0.0033977128 -0.0022616529 -0.023534558 -10.248332 0 1633600 -10.248332 -10.248332 3.9125651e-05 0.0008097793 -0.0038835094 0.0031911071 -10.248332 0 1633700 -10.248332 -10.248332 -9.4445095e-05 8.0074326e-05 7.0244188e-05 -0.0004336538 -10.248332 0 1633800 -10.248332 -10.248332 0.0003913129 0.0006431848 0.00042882345 0.00010193045 -10.248332 0 1633900 -10.248332 -10.248332 -4.6522827e-06 -7.6879874e-06 -1.0011245e-05 3.742384e-06 -10.248332 0 1633923 -10.248332 -10.248332 2.5866294e-07 -1.5149117e-08 3.6824469e-07 4.2289326e-07 -10.248332 0 Loop time of 16.2166 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2475363349 -10.2483319985 -10.2483319985 Force two-norm initial, final = 0.114059 1.55363e-08 Force max component initial, final = 0.110776 3.66754e-09 Final line search alpha, max atom move = 0.5 1.83377e-09 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.804 | 15.804 | 15.804 | 0.0 | 97.46 Neigh | 0.066842 | 0.066842 | 0.066842 | 0.0 | 0.41 Comm | 0.0923 | 0.0923 | 0.0923 | 0.0 | 0.57 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.2518 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139222 ave 139222 max 139222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139222 Ave neighs/atom = 1200.19 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 : 1633923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633923 -10.239827 -10.239827 16.244224 1.7618282 -0.79464252 47.765487 -10.239827 0 1634000 -10.240763 -10.240763 -1.8656202 -1.1667873 -1.0260734 -3.4039998 -10.240763 0 1634100 -10.240794 -10.240794 -0.035510321 -0.16779743 0.066989863 -0.0057233995 -10.240794 0 1634200 -10.240794 -10.240794 0.014603669 0.15121439 -0.058255653 -0.049147733 -10.240794 0 1634300 -10.240794 -10.240794 -0.0098916794 -0.033474115 -0.050535341 0.054334418 -10.240794 0 1634400 -10.240794 -10.240794 0.031981215 0.037007339 0.02850647 0.030429837 -10.240794 0 1634500 -10.240794 -10.240794 -0.0034838716 -0.0051962628 0.015551821 -0.020807173 -10.240794 0 1634600 -10.240794 -10.240794 -0.00064761583 -0.001189389 -0.0012563947 0.00050293613 -10.240794 0 1634697 -10.240794 -10.240794 0.0032804096 0.0030428085 0.0032809131 0.0035175071 -10.240794 0 Loop time of 11.6602 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2398274665 -10.2407938237 -10.2407938237 Force two-norm initial, final = 0.128035 1.4955e-05 Force max component initial, final = 0.124928 9.19908e-06 Final line search alpha, max atom move = 1 9.19908e-06 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 97.32 Neigh | 0.062779 | 0.062779 | 0.062779 | 0.0 | 0.54 Comm | 0.067072 | 0.067072 | 0.067072 | 0.0 | 0.58 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Other | | 0.1813 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1634697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634697 -10.23241 -10.23241 16.163324 0.12836156 -0.074374841 48.435986 -10.23241 0 1634700 -10.232492 -10.232492 12.675328 7.1240451 5.8346571 25.06728 -10.232492 0 1634800 -10.233376 -10.233376 0.77909304 0.21561871 0.49507378 1.6265866 -10.233376 0 1634900 -10.23338 -10.23338 -0.12359951 -0.20493967 -0.02133249 -0.14452635 -10.23338 0 1635000 -10.23338 -10.23338 0.011880596 0.028343599 -0.037211681 0.044509869 -10.23338 0 1635100 -10.23338 -10.23338 -0.0032367168 0.015167198 -0.004064844 -0.020812504 -10.23338 0 1635200 -10.23338 -10.23338 -0.0071642552 0.00032958073 -0.012871947 -0.0089503992 -10.23338 0 1635300 -10.23338 -10.23338 0.0030342973 0.0010343488 0.0041177173 0.0039508258 -10.23338 0 1635400 -10.23338 -10.23338 -0.00013739158 0.00036059224 -0.00015511428 -0.00061765271 -10.23338 0 1635500 -10.23338 -10.23338 2.5971961e-05 8.6329145e-05 5.5564145e-05 -6.3977409e-05 -10.23338 0 1635523 -10.23338 -10.23338 -6.231854e-05 -6.3699641e-05 -4.9819886e-05 -7.3436093e-05 -10.23338 0 Loop time of 12.4186 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 = -10.2324100604 -10.2333802941 -10.2333802941 Force two-norm initial, final = 0.129714 2.86158e-07 Force max component initial, final = 0.126751 1.92162e-07 Final line search alpha, max atom move = 1 1.92162e-07 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 97.41 Neigh | 0.056739 | 0.056739 | 0.056739 | 0.0 | 0.46 Comm | 0.071319 | 0.071319 | 0.071319 | 0.0 | 0.57 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.01 Other | | 0.1918 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138921 ave 138921 max 138921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138921 Ave neighs/atom = 1197.59 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 : 1635523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635523 -10.225647 -10.225647 15.105585 -1.0247409 0.33006279 46.011434 -10.225647 0 1635600 -10.22648 -10.22648 -0.58939254 1.0368315 -2.7742246 -0.030784544 -10.22648 0 1635700 -10.22651 -10.22651 -0.0071059055 0.05295799 0.054185715 -0.12846142 -10.22651 0 1635800 -10.22651 -10.22651 0.091261584 0.16408607 0.10324122 0.0064574584 -10.22651 0 1635900 -10.226511 -10.226511 -0.0090158658 -0.019193758 0.028871631 -0.036725471 -10.226511 0 1636000 -10.226511 -10.226511 -0.010434617 0.0021791829 -0.035363769 0.0018807365 -10.226511 0 1636100 -10.226511 -10.226511 -0.00085190202 -0.013296369 0.016815574 -0.0060749105 -10.226511 0 1636200 -10.226511 -10.226511 -0.0057485546 -0.017918709 -0.0064773611 0.0071504068 -10.226511 0 1636300 -10.226511 -10.226511 -0.00031708728 0.00051010481 0.00012583166 -0.0015871983 -10.226511 0 1636400 -10.226511 -10.226511 0.00017807328 0.00013812873 9.2877936e-05 0.00030321319 -10.226511 0 1636500 -10.226511 -10.226511 -8.2791314e-06 -2.9409254e-05 -2.7858968e-05 3.2430827e-05 -10.226511 0 1636590 -10.226511 -10.226511 -2.8682696e-10 9.7966528e-08 -8.9903549e-08 -8.9234605e-09 -10.226511 0 Loop time of 16.0836 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2256465627 -10.2265107542 -10.2265107542 Force two-norm initial, final = 0.123236 1.01889e-09 Force max component initial, final = 0.120475 2.56681e-10 Final line search alpha, max atom move = 0.5 1.2834e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 97.56 Neigh | 0.05002 | 0.05002 | 0.05002 | 0.0 | 0.31 Comm | 0.090998 | 0.090998 | 0.090998 | 0.0 | 0.57 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.2501 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138909 ave 138909 max 138909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138909 Ave neighs/atom = 1197.49 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636590 -10.21969 -10.21969 13.501091 -1.744523 0.527697 41.720098 -10.21969 0 1636600 -10.220252 -10.220252 -6.7637895 1.2854262 -18.739351 -2.8374438 -10.220252 0 1636700 -10.220396 -10.220396 0.2561468 0.18801426 0.20839823 0.3720279 -10.220396 0 1636800 -10.220398 -10.220398 0.054198717 0.10415944 0.046046285 0.012390427 -10.220398 0 1636900 -10.220398 -10.220398 -0.041485847 0.0047394551 -0.13628602 0.0070890262 -10.220398 0 1637000 -10.220398 -10.220398 -0.0042631452 -0.011626163 -0.002086171 0.00092289812 -10.220398 0 1637100 -10.220398 -10.220398 -0.00047577277 9.9961569e-05 -0.00047201724 -0.0010552626 -10.220398 0 1637200 -10.220398 -10.220398 -2.4503993e-05 2.3307181e-06 -6.6272132e-05 -9.5705654e-06 -10.220398 0 1637296 -10.220398 -10.220398 1.4618734e-10 2.6000426e-08 -2.0736284e-08 -4.8255801e-09 -10.220398 0 Loop time of 10.6343 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2196901341 -10.22039814 -10.22039814 Force two-norm initial, final = 0.111806 7.02372e-10 Force max component initial, final = 0.109299 2.14503e-10 Final line search alpha, max atom move = 0.5 1.07251e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 97.38 Neigh | 0.051847 | 0.051847 | 0.051847 | 0.0 | 0.49 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 0.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 1197.08 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 : 1637296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637296 -10.214585 -10.214585 11.659795 -2.071443 0.58147878 36.469351 -10.214585 0 1637300 -10.214669 -10.214669 -18.655368 -30.484858 -32.9786 7.4973533 -10.214669 0 1637400 -10.215126 -10.215126 0.10114656 0.029190622 0.21851746 0.055731614 -10.215126 0 1637500 -10.215127 -10.215127 0.016758723 0.087806073 0.12701245 -0.16454235 -10.215127 0 1637600 -10.215128 -10.215128 0.10167253 0.21762302 0.16578681 -0.07839224 -10.215128 0 1637700 -10.215128 -10.215128 -0.023474444 -0.044298147 0.017244225 -0.043369411 -10.215128 0 1637800 -10.215128 -10.215128 -0.0035188682 0.0065451662 -0.021464129 0.0043623583 -10.215128 0 1637900 -10.215128 -10.215128 -0.0050158446 -0.011365326 -0.0018396075 -0.0018426006 -10.215128 0 1638000 -10.215128 -10.215128 0.00036119339 -0.0028797504 0.0029856241 0.00097770648 -10.215128 0 1638100 -10.215128 -10.215128 -0.00015620669 -0.00021339313 -0.0002329875 -2.2239446e-05 -10.215128 0 1638200 -10.215128 -10.215128 -0.00030397509 -0.00017072447 -0.00033928362 -0.00040191719 -10.215128 0 1638300 -10.215128 -10.215128 -2.06225e-05 -1.036737e-05 -2.3558989e-05 -2.7941142e-05 -10.215128 0 1638373 -10.215128 -10.215128 -2.47325e-08 4.210581e-08 -6.1220361e-08 -5.508295e-08 -10.215128 0 Loop time of 16.151 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2145847914 -10.2151279204 -10.2151279204 Force two-norm initial, final = 0.0978059 2.41307e-09 Force max component initial, final = 0.0955924 5.52092e-10 Final line search alpha, max atom move = 0.5 2.76046e-10 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.778 | 15.778 | 15.778 | 0.0 | 97.69 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 0.18 Comm | 0.090317 | 0.090317 | 0.090317 | 0.0 | 0.56 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.2514 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139026 ave 139026 max 139026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139026 Ave neighs/atom = 1198.5 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 : 1638373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638373 -10.210322 -10.210322 9.7558706 -2.136792 0.54768866 30.856715 -10.210322 0 1638400 -10.210679 -10.210679 0.17915272 -0.77884923 1.5315123 -0.21520492 -10.210679 0 1638500 -10.210707 -10.210707 0.053736111 -0.23378121 -0.21026138 0.60525092 -10.210707 0 1638600 -10.210713 -10.210713 -0.0085528417 0.032392895 0.05220273 -0.11025415 -10.210713 0 1638700 -10.210714 -10.210714 0.04305883 0.011750514 0.080712417 0.03671356 -10.210714 0 1638800 -10.210714 -10.210714 -0.0037246723 -6.0465167e-05 -0.0021944205 -0.0089191312 -10.210714 0 1638900 -10.210714 -10.210714 -0.0014732942 -0.0020767205 -0.0041989952 0.0018558331 -10.210714 0 1639000 -10.210714 -10.210714 0.00015341218 0.00013343484 7.7796406e-05 0.00024900528 -10.210714 0 1639082 -10.210714 -10.210714 3.1888185e-08 -2.1891896e-06 -9.9557492e-07 3.2804291e-06 -10.210714 0 Loop time of 10.685 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2103220417 -10.2107138273 -10.2107138273 Force two-norm initial, final = 0.0828169 4.96026e-08 Force max component initial, final = 0.0809182 1.12958e-08 Final line search alpha, max atom move = 0.5 5.64788e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 97.56 Neigh | 0.032984 | 0.032984 | 0.032984 | 0.0 | 0.31 Comm | 0.060814 | 0.060814 | 0.060814 | 0.0 | 0.57 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.166 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138988 ave 138988 max 138988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138988 Ave neighs/atom = 1198.17 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 : 1639082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639082 -10.206871 -10.206871 7.9046242 -1.9562119 0.48870487 25.18138 -10.206871 0 1639100 -10.207095 -10.207095 -1.3521625 -0.6500731 -2.0527803 -1.3536341 -10.207095 0 1639200 -10.207131 -10.207131 -0.01031867 -0.054408526 0.36487924 -0.34142672 -10.207131 0 1639300 -10.207132 -10.207132 0.17993508 0.33113498 -0.010214967 0.21888522 -10.207132 0 1639400 -10.207133 -10.207133 -0.13356685 -0.22250575 -0.19042684 0.012232039 -10.207133 0 1639500 -10.207135 -10.207135 0.085330835 0.0044084 0.13993642 0.11164768 -10.207135 0 1639600 -10.207135 -10.207135 0.032499952 -0.02624952 0.12026737 0.0034820021 -10.207135 0 1639700 -10.207135 -10.207135 0.038378148 0.077890501 0.055082222 -0.017838278 -10.207135 0 1639800 -10.207135 -10.207135 -0.069221024 -0.20506175 0.016502297 -0.019103614 -10.207135 0 1639900 -10.207135 -10.207135 -0.00011896685 5.5214573e-05 -0.00060065556 0.00018854042 -10.207135 0 1640000 -10.207135 -10.207135 -6.5033703e-05 -0.00016320133 -0.00010410227 7.2202488e-05 -10.207135 0 1640100 -10.207135 -10.207135 -2.1108174e-05 -3.6269544e-05 -4.9567621e-05 2.2512644e-05 -10.207135 0 1640150 -10.207135 -10.207135 4.3025359e-08 1.7205466e-08 1.064973e-07 5.3733154e-09 -10.207135 0 Loop time of 16.0299 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2068713345 -10.2071351153 -10.2071351153 Force two-norm initial, final = 0.0676271 5.27181e-09 Force max component initial, final = 0.0660617 1.04755e-09 Final line search alpha, max atom move = 0.5 5.23777e-10 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 97.74 Neigh | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.14 Comm | 0.089655 | 0.089655 | 0.089655 | 0.0 | 0.56 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.249 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 1197.28 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 : 1640150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640150 -10.204197 -10.204197 6.0882981 -1.6760685 0.37500088 19.565962 -10.204197 0 1640200 -10.204353 -10.204353 0.86540446 -1.4959904 4.0863739 0.0058299017 -10.204353 0 1640300 -10.204357 -10.204357 -0.030004091 0.11143697 -0.1114743 -0.089974942 -10.204357 0 1640400 -10.204358 -10.204358 -0.011410559 0.019294703 -0.059317537 0.0057911581 -10.204358 0 1640500 -10.204358 -10.204358 0.010978424 -0.023845585 0.051407735 0.0053731203 -10.204358 0 1640600 -10.204359 -10.204359 0.005424314 0.073512531 -0.03097247 -0.026267119 -10.204359 0 1640700 -10.204359 -10.204359 -0.00020727566 -0.0016457865 0.00045995024 0.00056400926 -10.204359 0 1640800 -10.204359 -10.204359 0.00017124036 0.0002110415 0.0001121756 0.00019050399 -10.204359 0 1640900 -10.204359 -10.204359 6.492759e-05 5.999801e-05 3.4392615e-05 0.00010039215 -10.204359 0 1641000 -10.204359 -10.204359 -9.3363913e-06 -2.0971984e-05 -2.4381724e-05 1.7344534e-05 -10.204359 0 1641100 -10.204359 -10.204359 2.5142911e-06 4.1696025e-06 2.1364807e-06 1.2367902e-06 -10.204359 0 1641200 -10.204359 -10.204359 -3.3697383e-06 -1.2578127e-06 -2.8349306e-06 -6.0164715e-06 -10.204359 0 1641205 -10.204359 -10.204359 3.4481673e-07 7.5971055e-07 8.787032e-07 -6.0396357e-07 -10.204359 0 Loop time of 15.8041 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2041969483 -10.2043586918 -10.2043586918 Force two-norm initial, final = 0.0525828 4.37792e-09 Force max component initial, final = 0.0513473 2.30655e-09 Final line search alpha, max atom move = 0.5 1.15327e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 97.71 Neigh | 0.02557 | 0.02557 | 0.02557 | 0.0 | 0.16 Comm | 0.088715 | 0.088715 | 0.088715 | 0.0 | 0.56 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.2469 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138789 ave 138789 max 138789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138789 Ave neighs/atom = 1196.46 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 : 1641205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641205 -10.202265 -10.202265 4.3791718 -1.2634699 0.27313811 14.127847 -10.202265 0 1641300 -10.202351 -10.202351 -0.030663622 0.014292741 0.029798548 -0.13608216 -10.202351 0 1641400 -10.202351 -10.202351 -0.14595897 -0.12524878 -0.12441321 -0.18821491 -10.202351 0 1641500 -10.202351 -10.202351 -0.018081631 -0.026993763 -0.028660754 0.0014096242 -10.202351 0 1641600 -10.202351 -10.202351 0.0014229436 -0.0015047963 0.0039476237 0.0018260033 -10.202351 0 1641700 -10.202351 -10.202351 0.00062574096 -0.00035911172 0.0017811197 0.00045521491 -10.202351 0 1641800 -10.202351 -10.202351 2.114486e-06 -9.4987079e-08 5.2321601e-06 1.206285e-06 -10.202351 0 1641900 -10.202351 -10.202351 1.4441295e-07 3.28028e-08 2.8682966e-07 1.1360638e-07 -10.202351 0 1641918 -10.202351 -10.202351 1.5231057e-09 -1.0463381e-08 -7.8714174e-09 2.2904116e-08 -10.202351 0 Loop time of 10.6762 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2022650015 -10.202350969 -10.202350969 Force two-norm initial, final = 0.0379843 9.83214e-11 Force max component initial, final = 0.0370858 6.01238e-11 Final line search alpha, max atom move = 0.5 3.00619e-11 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.74 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 0.14 Comm | 0.059599 | 0.059599 | 0.059599 | 0.0 | 0.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Other | | 0.1661 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138867 ave 138867 max 138867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138867 Ave neighs/atom = 1197.13 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641918 -10.201049 -10.201049 2.718609 -0.84234912 0.15917285 8.8390034 -10.201049 0 1642000 -10.201084 -10.201084 0.27263492 0.14093681 0.042886966 0.63408099 -10.201084 0 1642100 -10.201084 -10.201084 0.0092925486 0.0045186004 0.022136669 0.0012223763 -10.201084 0 1642200 -10.201084 -10.201084 0.013037961 -0.00030565603 0.035815861 0.0036036768 -10.201084 0 1642300 -10.201084 -10.201084 -0.00026411195 -0.00059976169 -0.0010274157 0.00083484152 -10.201084 0 1642335 -10.201084 -10.201084 -0.00012258909 0.00022474536 0.00051208781 -0.0011046004 -10.201084 0 Loop time of 6.26855 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2010493732 -10.2010842296 -10.2010842296 Force two-norm initial, final = 0.0237866 3.50113e-06 Force max component initial, final = 0.023207 2.90016e-06 Final line search alpha, max atom move = 1 2.90016e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1239 | 6.1239 | 6.1239 | 0.0 | 97.69 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 0.18 Comm | 0.035177 | 0.035177 | 0.035177 | 0.0 | 0.56 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Other | | 0.09774 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138893 ave 138893 max 138893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138893 Ave neighs/atom = 1197.35 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 : 1642335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642335 -10.200533 -10.200533 1.1643356 -0.33300098 0.060683539 3.7653242 -10.200533 0 1642400 -10.20054 -10.20054 -0.10241231 -0.076030435 -0.18654679 -0.044659688 -10.20054 0 1642500 -10.20054 -10.20054 0.016787871 0.025387036 -0.0066901339 0.031666711 -10.20054 0 1642600 -10.20054 -10.20054 0.013017278 0.02672115 0.020008964 -0.00767828 -10.20054 0 1642700 -10.20054 -10.20054 0.0008195131 0.00039064942 0.00048408695 0.0015838029 -10.20054 0 1642800 -10.20054 -10.20054 -0.006145191 -0.0061499717 -0.0057968234 -0.0064887778 -10.20054 0 1642900 -10.20054 -10.20054 0.00016461275 0.00048877261 0.00027931115 -0.00027424552 -10.20054 0 1642960 -10.20054 -10.20054 -2.2333781e-05 -9.6807622e-05 -4.7099324e-05 7.6905604e-05 -10.20054 0 Loop time of 9.37138 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2005328786 -10.2005400167 -10.2005400167 Force two-norm initial, final = 0.0101486 3.60158e-07 Force max component initial, final = 0.00988718 2.54217e-07 Final line search alpha, max atom move = 1 2.54217e-07 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1649 | 9.1649 | 9.1649 | 0.0 | 97.80 Neigh | 0.0073524 | 0.0073524 | 0.0073524 | 0.0 | 0.08 Comm | 0.051772 | 0.051772 | 0.051772 | 0.0 | 0.55 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Other | | 0.1465 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138808 ave 138808 max 138808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138808 Ave neighs/atom = 1196.62 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642960 -10.200708 -10.200708 -0.36039727 0.1108724 -0.043008841 -1.1490554 -10.200708 0 1643000 -10.200709 -10.200709 -0.022895338 -0.044644581 -0.011301763 -0.012739671 -10.200709 0 1643100 -10.20071 -10.20071 -0.011049607 -0.051661552 0.046393041 -0.027880309 -10.20071 0 1643200 -10.20071 -10.20071 0.00086414677 0.0022630452 0.0016215751 -0.0012921801 -10.20071 0 1643300 -10.20071 -10.20071 -0.0014209732 -0.0025292715 -0.0019919068 0.00025825854 -10.20071 0 1643400 -10.20071 -10.20071 -6.2781067e-06 9.4096279e-06 -2.3549901e-05 -4.6940472e-06 -10.20071 0 1643421 -10.20071 -10.20071 -1.0082166e-05 -5.5961808e-05 3.3607756e-05 -7.8924444e-06 -10.20071 0 Loop time of 6.89351 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2007081178 -10.2007095667 -10.2007095667 Force two-norm initial, final = 0.00317479 1.77564e-07 Force max component initial, final = 0.00301741 1.46953e-07 Final line search alpha, max atom move = 1 1.46953e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7467 | 6.7467 | 6.7467 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037776 | 0.037776 | 0.037776 | 0.0 | 0.55 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Other | | 0.1083 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643421 -10.201579 -10.201579 -1.8333827 0.58061731 -0.13665243 -5.944113 -10.201579 0 1643500 -10.201595 -10.201595 -0.17574986 -0.12771659 -0.1338867 -0.2656463 -10.201595 0 1643600 -10.201595 -10.201595 -0.073892066 -0.11390461 0.079733794 -0.18750538 -10.201595 0 1643700 -10.201596 -10.201596 -0.0058027233 -0.029877613 0.015336089 -0.0028666458 -10.201596 0 1643800 -10.201596 -10.201596 0.0044361834 -0.0011272592 0.0097123132 0.0047234962 -10.201596 0 1643900 -10.201596 -10.201596 0.0010140983 0.00017035971 0.0031677171 -0.00029578176 -10.201596 0 1644000 -10.201596 -10.201596 0.00030877866 0.00040236865 0.00083034694 -0.0003063796 -10.201596 0 1644100 -10.201596 -10.201596 3.2218701e-05 6.7901311e-05 6.5368469e-05 -3.6613676e-05 -10.201596 0 1644127 -10.201596 -10.201596 5.4544387e-10 -6.2788225e-08 3.2349569e-08 3.2074988e-08 -10.201596 0 Loop time of 10.5837 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2015785946 -10.2015956585 -10.2015956585 Force two-norm initial, final = 0.0160083 7.34952e-09 Force max component initial, final = 0.0156089 1.76616e-09 Final line search alpha, max atom move = 0.5 8.8308e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.355 | 10.355 | 10.355 | 0.0 | 97.84 Neigh | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 0.04 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.55 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.01 Other | | 0.1652 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138762 ave 138762 max 138762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138762 Ave neighs/atom = 1196.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644127 -10.203158 -10.203158 -3.3026077 0.97522049 -0.22670047 -10.656343 -10.203158 0 1644200 -10.203211 -10.203211 -0.075698496 0.0016249637 -0.17689227 -0.051828187 -10.203211 0 1644300 -10.203211 -10.203211 -0.023226869 0.033747553 -0.041278087 -0.062150074 -10.203211 0 1644400 -10.203211 -10.203211 0.090238371 0.13463138 0.098957768 0.03712596 -10.203211 0 1644500 -10.203211 -10.203211 0.038904598 0.055773251 0.067425895 -0.0064853527 -10.203211 0 1644600 -10.203211 -10.203211 0.0047226445 0.0060294736 0.0057678207 0.0023706391 -10.203211 0 1644700 -10.203211 -10.203211 0.00041561115 0.00051519342 0.00041658302 0.000315057 -10.203211 0 1644800 -10.203211 -10.203211 5.3243627e-05 6.9430519e-05 5.0550272e-05 3.9750089e-05 -10.203211 0 1644900 -10.203211 -10.203211 -4.9490218e-06 -5.9059766e-06 -7.144083e-06 -1.7970057e-06 -10.203211 0 1645000 -10.203211 -10.203211 -1.6833832e-07 1.4811701e-07 -4.3894933e-07 -2.1418263e-07 -10.203211 0 1645100 -10.203211 -10.203211 -6.8213141e-09 -1.9345736e-08 -1.4927583e-08 1.3809377e-08 -10.203211 0 1645200 -10.203211 -10.203211 -1.2541073e-10 -8.0397914e-10 -8.9601109e-10 1.323758e-09 -10.203211 0 1645206 -10.203211 -10.203211 -2.9835725e-09 -4.5370214e-09 -7.9192942e-10 -3.6217668e-09 -10.203211 0 Loop time of 16.1535 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 = -10.2031575526 -10.2032113713 -10.2032113713 Force two-norm initial, final = 0.0286604 1.54095e-11 Force max component initial, final = 0.0279806 1.19109e-11 Final line search alpha, max atom move = 1 1.19109e-11 Iterations, force evaluations = 1079 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 97.81 Neigh | 0.010867 | 0.010867 | 0.010867 | 0.0 | 0.07 Comm | 0.089293 | 0.089293 | 0.089293 | 0.0 | 0.55 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.2527 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 1196.66 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645206 -10.205468 -10.205468 -4.7387815 1.3594429 -0.309035 -15.266752 -10.205468 0 1645300 -10.20558 -10.20558 0.11383197 0.35805121 -0.021224054 0.0046687433 -10.20558 0 1645400 -10.20558 -10.20558 -0.016918657 -0.041471257 -0.002347346 -0.0069373665 -10.20558 0 1645500 -10.20558 -10.20558 0.0053026419 0.0086978666 0.00259354 0.0046165191 -10.20558 0 1645600 -10.20558 -10.20558 0.00085242021 0.00012284411 0.00078235378 0.0016520627 -10.20558 0 1645700 -10.20558 -10.20558 -0.00031955777 -0.00016380657 -0.00071697636 -7.7890376e-05 -10.20558 0 1645800 -10.20558 -10.20558 1.1066106e-06 4.8758648e-05 3.9729673e-06 -4.9411783e-05 -10.20558 0 1645900 -10.20558 -10.20558 7.7082451e-05 1.9814338e-05 5.7355389e-05 0.00015407763 -10.20558 0 1645912 -10.20558 -10.20558 -2.8142277e-08 1.1758428e-07 -9.7326836e-08 -1.0468427e-07 -10.20558 0 Loop time of 10.5838 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2054681469 -10.205579904 -10.205579904 Force two-norm initial, final = 0.0410437 2.14898e-08 Force max component initial, final = 0.0400799 4.21338e-09 Final line search alpha, max atom move = 0.5 2.10669e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 97.72 Neigh | 0.01459 | 0.01459 | 0.01459 | 0.0 | 0.14 Comm | 0.059693 | 0.059693 | 0.059693 | 0.0 | 0.56 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Other | | 0.1661 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138865 ave 138865 max 138865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138865 Ave neighs/atom = 1197.11 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645912 -10.208542 -10.208542 -6.2011816 1.5934564 -0.3974654 -19.799536 -10.208542 0 1646000 -10.20873 -10.20873 -0.77446372 0.066726507 -1.0647804 -1.3253373 -10.20873 0 1646100 -10.208732 -10.208732 0.3052377 0.38932325 0.1794975 0.34689236 -10.208732 0 1646200 -10.208733 -10.208733 -0.026961307 0.048546432 -0.1411435 0.011713147 -10.208733 0 1646300 -10.208733 -10.208733 -0.036674705 -0.04339455 -0.043404807 -0.023224759 -10.208733 0 1646400 -10.208733 -10.208733 0.0062638318 -0.0064703514 -0.0071780607 0.032439907 -10.208733 0 1646500 -10.208733 -10.208733 0.029507087 0.030656889 0.031260799 0.026603571 -10.208733 0 1646600 -10.208733 -10.208733 0.0050356905 0.017620817 0.019350688 -0.021864434 -10.208733 0 1646700 -10.208733 -10.208733 0.0057331199 0.021180833 -0.0022368478 -0.0017446252 -10.208733 0 1646800 -10.208733 -10.208733 0.0032220788 0.0050374543 0.0021960768 0.0024327053 -10.208733 0 1646900 -10.208733 -10.208733 0.0001934529 0.00050177819 -0.001174366 0.0012529465 -10.208733 0 1647000 -10.208733 -10.208733 0.00012562757 0.00040314579 -0.00012041554 9.4152469e-05 -10.208733 0 1647100 -10.208733 -10.208733 8.1778162e-07 1.0698402e-05 -6.605553e-06 -1.6395038e-06 -10.208733 0 1647200 -10.208733 -10.208733 2.1357288e-09 1.6238311e-08 8.9494494e-09 -1.8780574e-08 -10.208733 0 1647300 -10.208733 -10.208733 -2.0951632e-09 -8.1910313e-10 1.1302247e-08 -1.6768633e-08 -10.208733 0 1647334 -10.208733 -10.208733 -1.9371742e-10 -1.464111e-10 -3.6611488e-10 -6.8626261e-11 -10.208733 0 Loop time of 21.3323 on 1 procs for 1422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2085415584 -10.2087328286 -10.2087328286 Force two-norm initial, final = 0.053188 1.13349e-12 Force max component initial, final = 0.0519679 9.60686e-13 Final line search alpha, max atom move = 1 9.60686e-13 Iterations, force evaluations = 1422 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.849 | 20.849 | 20.849 | 0.0 | 97.73 Neigh | 0.028956 | 0.028956 | 0.028956 | 0.0 | 0.14 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.56 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.01 Other | | 0.3331 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138867 ave 138867 max 138867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138867 Ave neighs/atom = 1197.13 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 : 1647334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647334 -10.212412 -10.212412 -7.6523536 1.7188993 -0.4709525 -24.205007 -10.212412 0 1647400 -10.212691 -10.212691 1.0221561 1.4583695 0.26782426 1.3402744 -10.212691 0 1647500 -10.212703 -10.212703 0.066012143 0.24412385 0.099302501 -0.14538992 -10.212703 0 1647600 -10.212704 -10.212704 0.028999356 0.20433713 -0.098074532 -0.019264533 -10.212704 0 1647700 -10.212704 -10.212704 0.0062438741 0.0052191101 0.0031419598 0.010370552 -10.212704 0 1647800 -10.212704 -10.212704 -0.00014625949 0.00054212 -0.00037515332 -0.00060574516 -10.212704 0 1647832 -10.212704 -10.212704 -1.908785e-07 -3.6710422e-06 -5.6201408e-06 8.7185475e-06 -10.212704 0 Loop time of 7.54039 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2124122234 -10.2127041353 -10.2127041353 Force two-norm initial, final = 0.0649754 2.16758e-07 Force max component initial, final = 0.063512 4.7809e-08 Final line search alpha, max atom move = 0.5 2.39045e-08 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3267 | 7.3267 | 7.3267 | 0.0 | 97.17 Neigh | 0.05149 | 0.05149 | 0.05149 | 0.0 | 0.68 Comm | 0.044542 | 0.044542 | 0.044542 | 0.0 | 0.59 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Other | | 0.117 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138903 ave 138903 max 138903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138903 Ave neighs/atom = 1197.44 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 : 1647832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647832 -10.217111 -10.217111 -9.0815306 1.7187906 -0.50073448 -28.462648 -10.217111 0 1647900 -10.217515 -10.217515 0.01037937 0.069987759 0.058889118 -0.097738767 -10.217515 0 1648000 -10.217523 -10.217523 0.011064759 -0.021328454 -0.0096756473 0.064198377 -10.217523 0 1648100 -10.217523 -10.217523 -0.041072251 -0.026394173 -0.029456668 -0.067365914 -10.217523 0 1648200 -10.217523 -10.217523 0.0086720757 0.0029691207 -0.048105155 0.071152261 -10.217523 0 1648300 -10.217523 -10.217523 0.0013076635 0.0058371274 0.0013592058 -0.0032733427 -10.217523 0 1648400 -10.217523 -10.217523 -0.00014638064 0.00068821022 -0.00055602392 -0.00057132821 -10.217523 0 1648500 -10.217523 -10.217523 -0.003036663 -0.010578966 -0.00064852982 0.0021175071 -10.217523 0 1648580 -10.217523 -10.217523 7.7585407e-07 3.8311231e-07 4.8074406e-06 -2.8629907e-06 -10.217523 0 Loop time of 11.2912 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.217110957 -10.217522902 -10.217522902 Force two-norm initial, final = 0.0763467 5.77509e-07 Force max component initial, final = 0.0746563 1.36644e-07 Final line search alpha, max atom move = 0.5 6.8322e-08 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 97.37 Neigh | 0.055821 | 0.055821 | 0.055821 | 0.0 | 0.49 Comm | 0.065056 | 0.065056 | 0.065056 | 0.0 | 0.58 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.01 Other | | 0.1756 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138754 ave 138754 max 138754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138754 Ave neighs/atom = 1196.16 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 : 1648580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648580 -10.222651 -10.222651 -10.459641 1.5167829 -0.49310381 -32.402601 -10.222651 0 1648600 -10.22313 -10.22313 5.9201542 5.8864628 3.9767887 7.8972112 -10.22313 0 1648700 -10.223183 -10.223183 -0.068499957 -0.51810611 0.51611504 -0.20350879 -10.223183 0 1648800 -10.223192 -10.223192 0.17767131 0.0093908619 0.68127919 -0.15765614 -10.223192 0 1648900 -10.223195 -10.223195 -0.24450147 -0.42014107 -0.44774086 0.13437751 -10.223195 0 1649000 -10.223197 -10.223197 0.043281635 -0.04057682 -0.086508411 0.25693014 -10.223197 0 1649100 -10.223197 -10.223197 -0.021686597 -0.0032614199 -0.045094996 -0.016703374 -10.223197 0 1649200 -10.223197 -10.223197 0.01162159 0.011539373 0.005457137 0.017868259 -10.223197 0 1649300 -10.223197 -10.223197 0.024849159 0.032380205 0.026995507 0.015171764 -10.223197 0 1649390 -10.223197 -10.223197 -0.00063964138 -0.00042335926 -0.00025990863 -0.0012356562 -10.223197 0 Loop time of 12.1796 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2226508633 -10.2231968002 -10.2231968002 Force two-norm initial, final = 0.0868497 3.8191e-06 Force max component initial, final = 0.084954 3.23973e-06 Final line search alpha, max atom move = 1 3.23973e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.879 | 11.879 | 11.879 | 0.0 | 97.53 Neigh | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.33 Comm | 0.069381 | 0.069381 | 0.069381 | 0.0 | 0.57 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.19 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138842 ave 138842 max 138842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138842 Ave neighs/atom = 1196.91 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 : 1649390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649390 -10.229002 -10.229002 -11.670708 1.14402 -0.38810245 -35.768041 -10.229002 0 1649400 -10.229531 -10.229531 -13.092461 -20.702262 -16.829329 -1.7457926 -10.229531 0 1649500 -10.229663 -10.229663 0.27141217 -0.48930937 1.1233474 0.18019846 -10.229663 0 1649600 -10.229676 -10.229676 -0.32280002 0.13816159 -0.36745709 -0.73910454 -10.229676 0 1649700 -10.22968 -10.22968 -0.13748667 0.45109704 -0.64916391 -0.21439314 -10.22968 0 1649800 -10.229683 -10.229683 0.15149021 0.12690473 0.21673108 0.11083482 -10.229683 0 1649900 -10.229684 -10.229684 -0.0060119997 -0.02241973 0.0018469102 0.0025368211 -10.229684 0 1650000 -10.229684 -10.229684 -0.022551634 -0.016310172 -0.027065996 -0.024278733 -10.229684 0 1650100 -10.229684 -10.229684 0.011874059 0.0097449596 0.014381388 0.011495829 -10.229684 0 1650200 -10.229684 -10.229684 -0.0017326807 -0.00062006122 -0.0011393942 -0.0034385865 -10.229684 0 1650300 -10.229684 -10.229684 -0.00057301707 -0.00023201731 0.00038103411 -0.001868068 -10.229684 0 1650400 -10.229684 -10.229684 -0.00016451772 0.00046129082 0.00020328891 -0.0011581329 -10.229684 0 1650500 -10.229684 -10.229684 -2.3420158e-05 -6.6461044e-05 -1.8147493e-05 1.4348062e-05 -10.229684 0 1650600 -10.229684 -10.229684 1.4734467e-05 6.8423486e-06 8.6709929e-06 2.8690061e-05 -10.229684 0 1650617 -10.229684 -10.229684 -6.3648434e-06 8.1572468e-07 -1.6580619e-05 -3.3296359e-06 -10.229684 0 Loop time of 18.4651 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.229002263 -10.2296835967 -10.2296835967 Force two-norm initial, final = 0.0958146 4.88027e-08 Force max component initial, final = 0.0937317 4.34295e-08 Final line search alpha, max atom move = 1 4.34295e-08 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.006 | 18.006 | 18.006 | 0.0 | 97.51 Neigh | 0.065918 | 0.065918 | 0.065918 | 0.0 | 0.36 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.57 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.01 Other | | 0.2864 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 1197.28 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 : 1650617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650617 -10.236052 -10.236052 -12.646395 0.39540364 -0.16262426 -38.171964 -10.236052 0 1650700 -10.236831 -10.236831 -1.2604738 -0.60272553 -3.0689761 -0.10971973 -10.236831 0 1650800 -10.236846 -10.236846 0.061081815 0.063468553 -0.03379474 0.15357163 -10.236846 0 1650900 -10.236846 -10.236846 -0.058973275 -0.073917335 -0.10209349 -0.00090899555 -10.236846 0 1651000 -10.236846 -10.236846 -0.00096271894 0.0065405839 0.0013105811 -0.010739322 -10.236846 0 1651100 -10.236846 -10.236846 -0.0072681726 -0.0055349044 -0.0098370476 -0.0064325657 -10.236846 0 1651200 -10.236846 -10.236846 -0.016745212 -0.013432936 -0.018971294 -0.017831405 -10.236846 0 1651300 -10.236846 -10.236846 -0.0025456699 -0.0019296146 -0.0015719369 -0.0041354581 -10.236846 0 1651382 -10.236846 -10.236846 -0.00032887172 -0.00040357535 -0.00051317479 -6.9865028e-05 -10.236846 0 Loop time of 11.583 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 = -10.2360519341 -10.2368462137 -10.2368462137 Force two-norm initial, final = 0.102211 1.90105e-06 Force max component initial, final = 0.0999776 1.3434e-06 Final line search alpha, max atom move = 1 1.3434e-06 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 97.37 Neigh | 0.058848 | 0.058848 | 0.058848 | 0.0 | 0.51 Comm | 0.066875 | 0.066875 | 0.066875 | 0.0 | 0.58 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.1778 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 1197.95 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 : 1651382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651382 -10.243539 -10.243539 -13.132913 -0.66482774 0.25712025 -38.991033 -10.243539 0 1651400 -10.244253 -10.244253 -0.25117514 1.0205832 -1.059677 -0.71443157 -10.244253 0 1651500 -10.244382 -10.244382 0.52741873 1.5906236 0.21385428 -0.22222168 -10.244382 0 1651600 -10.244383 -10.244383 0.02060431 0.034625274 0.0024761672 0.024711489 -10.244383 0 1651700 -10.244383 -10.244383 -0.011123537 -0.012137016 -0.014352393 -0.0068812017 -10.244383 0 1651800 -10.244383 -10.244383 -0.020424527 -0.045620776 -0.039788311 0.024135507 -10.244383 0 1651900 -10.244383 -10.244383 -0.0041860577 0.0012217541 -0.007650182 -0.0061297452 -10.244383 0 1652000 -10.244383 -10.244383 -0.0092164685 -0.0019624784 -0.010209933 -0.015476994 -10.244383 0 1652100 -10.244383 -10.244383 -0.00058530716 0.00014276221 0.00080067839 -0.0026993621 -10.244383 0 1652200 -10.244383 -10.244383 0.00057792078 0.00089036095 0.00073428276 0.00010911862 -10.244383 0 1652286 -10.244383 -10.244383 6.3715013e-05 8.2489682e-05 4.9298797e-05 5.9356559e-05 -10.244383 0 Loop time of 13.9237 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2435385816 -10.2443833598 -10.2443833598 Force two-norm initial, final = 0.104423 2.99291e-07 Force max component initial, final = 0.102065 2.15782e-07 Final line search alpha, max atom move = 1 2.15782e-07 Iterations, force evaluations = 904 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.576 | 13.576 | 13.576 | 0.0 | 97.50 Neigh | 0.063445 | 0.063445 | 0.063445 | 0.0 | 0.46 Comm | 0.080205 | 0.080205 | 0.080205 | 0.0 | 0.58 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.01 Other | | 0.2031 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139095 ave 139095 max 139095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139095 Ave neighs/atom = 1199.09 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 : 1652286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652286 -10.25097 -10.25097 -12.774026 -2.1023487 1.015873 -37.235604 -10.25097 0 1652300 -10.251596 -10.251596 1.9776257 2.2918211 2.3653588 1.2756973 -10.251596 0 1652400 -10.25174 -10.25174 -0.43246336 0.25692132 -0.0031653706 -1.551146 -10.25174 0 1652500 -10.251751 -10.251751 -0.29259196 -0.36579772 -0.44225255 -0.06972562 -10.251751 0 1652600 -10.251752 -10.251752 -0.1062617 0.10400165 -0.10456045 -0.3182263 -10.251752 0 1652700 -10.251753 -10.251753 0.16294402 0.13409832 0.25709202 0.097641713 -10.251753 0 1652800 -10.251753 -10.251753 0.0026588611 -0.008410085 0.0047135678 0.011673101 -10.251753 0 1652900 -10.251753 -10.251753 1.6051845e-05 -3.1202302e-05 2.0815031e-05 5.8542805e-05 -10.251753 0 1652992 -10.251753 -10.251753 -1.6304469e-08 -2.6444212e-07 8.1470501e-08 1.3405821e-07 -10.251753 0 Loop time of 10.894 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2509698707 -10.251752637 -10.251752637 Force two-norm initial, final = 0.0999109 4.52179e-08 Force max component initial, final = 0.0974149 1.14398e-08 Final line search alpha, max atom move = 0.5 5.71988e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 97.36 Neigh | 0.063563 | 0.063563 | 0.063563 | 0.0 | 0.58 Comm | 0.063295 | 0.063295 | 0.063295 | 0.0 | 0.58 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.01 Other | | 0.1597 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 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 : 1652992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652992 -10.257566 -10.257566 -11.155302 -3.7608526 2.2034668 -31.908519 -10.257566 0 1653000 -10.257956 -10.257956 1.1521844 1.1221422 1.1159743 1.2184369 -10.257956 0 1653100 -10.258144 -10.258144 -0.7754599 -0.37015187 -1.1685163 -0.78771149 -10.258144 0 1653200 -10.258145 -10.258145 -0.076654554 -0.15122551 -0.064005815 -0.014732335 -10.258145 0 1653300 -10.258146 -10.258146 0.074417078 0.10715306 0.11112134 0.0049768355 -10.258146 0 1653400 -10.258146 -10.258146 -0.00097619737 -0.002236942 0.00012788775 -0.00081953789 -10.258146 0 1653500 -10.258146 -10.258146 -3.820903e-06 -3.1905872e-05 -2.7494363e-05 4.7937526e-05 -10.258146 0 1653600 -10.258146 -10.258146 -2.8934723e-07 -4.5134737e-07 -9.5304488e-06 9.1137545e-06 -10.258146 0 1653699 -10.258146 -10.258146 -3.958869e-09 -3.6063062e-09 -3.7295543e-09 -4.5407466e-09 -10.258146 0 Loop time of 10.8905 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575664345 -10.2581456372 -10.2581456372 Force two-norm initial, final = 0.0862388 9.18646e-10 Force max component initial, final = 0.0834344 2.36491e-10 Final line search alpha, max atom move = 0.5 1.18246e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.62 | 10.62 | 10.62 | 0.0 | 97.52 Neigh | 0.048543 | 0.048543 | 0.048543 | 0.0 | 0.45 Comm | 0.062381 | 0.062381 | 0.062381 | 0.0 | 0.57 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.1588 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139369 ave 139369 max 139369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139369 Ave neighs/atom = 1201.46 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 : 1653699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653699 -10.262346 -10.262346 -8.0254591 -5.4370354 3.787577 -22.426919 -10.262346 0 1653700 -10.262358 -10.262358 3.3710156 3.3244887 6.7846073 0.0039507164 -10.262358 0 1653800 -10.262622 -10.262622 -0.38295275 -0.29782131 -0.70763481 -0.14340213 -10.262622 0 1653900 -10.262633 -10.262633 -0.05408481 -0.070931079 -0.15974329 0.06841994 -10.262633 0 1654000 -10.262633 -10.262633 -0.064183663 -0.19048866 -0.01136646 0.0093041301 -10.262633 0 1654100 -10.262634 -10.262634 -0.0047984302 -0.011005318 -0.011712762 0.0083227898 -10.262634 0 1654200 -10.262634 -10.262634 -0.002042214 -0.0024873515 -0.0040772126 0.00043792205 -10.262634 0 1654268 -10.262634 -10.262634 -0.00052599446 -0.000646062 -0.00084083796 -9.1083412e-05 -10.262634 0 Loop time of 8.75049 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 = -10.2623457174 -10.26263354 -10.26263354 Force two-norm initial, final = 0.0625624 3.02069e-06 Force max component initial, final = 0.0586163 2.19681e-06 Final line search alpha, max atom move = 1 2.19681e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5464 | 8.5464 | 8.5464 | 0.0 | 97.67 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 0.30 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.56 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.01 Other | | 0.1279 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139488 ave 139488 max 139488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139488 Ave neighs/atom = 1202.48 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 : 1654268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654268 -10.264482 -10.264482 -3.5690044 -6.7434378 5.5820541 -9.5456294 -10.264482 0 1654300 -10.264537 -10.264537 -0.81218712 -0.034249758 -1.2093678 -1.1929438 -10.264537 0 1654400 -10.264541 -10.264541 0.12587813 0.18664127 0.1243196 0.066673513 -10.264541 0 1654500 -10.264541 -10.264541 0.0092877303 -0.088054187 0.053828207 0.062089171 -10.264541 0 1654600 -10.264542 -10.264542 0.046168461 -0.0032187495 0.078041007 0.063683127 -10.264542 0 1654700 -10.264542 -10.264542 0.0066593097 0.0058424125 0.0089730669 0.0051624497 -10.264542 0 1654800 -10.264542 -10.264542 -0.00020336235 -0.00037952436 -0.00028130086 5.0738183e-05 -10.264542 0 1654900 -10.264542 -10.264542 4.6826305e-07 9.3490376e-07 1.8983773e-06 -1.4284919e-06 -10.264542 0 1655000 -10.264542 -10.264542 5.7550583e-08 4.8914949e-10 1.9459915e-07 -2.2436547e-08 -10.264542 0 1655100 -10.264542 -10.264542 1.7325763e-09 -2.9843526e-09 1.4059701e-09 6.7761114e-09 -10.264542 0 1655177 -10.264542 -10.264542 1.227614e-08 1.0872113e-08 8.6093984e-09 1.7346907e-08 -10.264542 0 Loop time of 13.97 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2644815006 -10.26454156 -10.26454156 Force two-norm initial, final = 0.0343941 5.80715e-11 Force max component initial, final = 0.0249416 4.53267e-11 Final line search alpha, max atom move = 1 4.53267e-11 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.668 | 13.668 | 13.668 | 0.0 | 97.84 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.13 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.56 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.01 Other | | 0.2048 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139528 ave 139528 max 139528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139528 Ave neighs/atom = 1202.83 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 : 1655177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655177 -10.263813 -10.263813 1.2452232 -7.4434362 7.1060457 4.0730602 -10.263813 0 1655200 -10.26383 -10.26383 -0.0041679162 -0.080919658 0.059990943 0.0084249663 -10.26383 0 1655300 -10.263831 -10.263831 0.17025476 0.27438228 0.31329307 -0.076911055 -10.263831 0 1655400 -10.263831 -10.263831 0.037501295 0.053451013 0.02412594 0.03492693 -10.263831 0 1655500 -10.263831 -10.263831 0.023910206 0.021303696 -0.00025371766 0.050680641 -10.263831 0 1655600 -10.263832 -10.263832 0.0015546722 -0.0011872818 0.010981077 -0.0051297782 -10.263832 0 1655700 -10.263832 -10.263832 -0.00041174874 -0.003221037 0.003111234 -0.0011254433 -10.263832 0 1655800 -10.263832 -10.263832 -5.7760246e-05 -0.0012693705 0.00078404376 0.00031204598 -10.263832 0 1655900 -10.263832 -10.263832 0.00036177654 0.00040885801 0.00090252702 -0.00022605539 -10.263832 0 1656000 -10.263832 -10.263832 -0.00023089956 -0.00031335892 -6.7488904e-05 -0.00031185086 -10.263832 0 1656100 -10.263832 -10.263832 3.8224088e-05 -0.00018627701 -6.2390292e-06 0.0003071883 -10.263832 0 1656200 -10.263832 -10.263832 4.6218026e-05 7.0437715e-05 8.6115893e-05 -1.7899531e-05 -10.263832 0 1656239 -10.263832 -10.263832 -1.1692387e-07 -2.7412821e-05 1.9854102e-05 7.2079476e-06 -10.263832 0 Loop time of 16.3139 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2638125145 -10.2638315082 -10.2638315082 Force two-norm initial, final = 0.0291009 9.67846e-08 Force max component initial, final = 0.0194464 7.16346e-08 Final line search alpha, max atom move = 0.5 3.58173e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.985 | 15.985 | 15.985 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0889 | 0.0889 | 0.0889 | 0.0 | 0.54 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.01 Other | | 0.2391 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139480 ave 139480 max 139480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139480 Ave neighs/atom = 1202.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656239 -10.260982 -10.260982 5.266722 -7.4113208 7.9462477 15.265239 -10.260982 0 1656300 -10.261101 -10.261101 0.29397072 0.28221511 0.75781982 -0.15812278 -10.261101 0 1656400 -10.261104 -10.261104 -0.21627129 -0.39863451 -0.28543275 0.035253388 -10.261104 0 1656500 -10.261104 -10.261104 0.063517916 0.039515727 0.078822263 0.072215756 -10.261104 0 1656600 -10.261104 -10.261104 0.058579078 0.065109177 0.070371416 0.04025664 -10.261104 0 1656700 -10.261104 -10.261104 -0.013519158 -0.0023985849 0.0037791383 -0.041938028 -10.261104 0 1656800 -10.261104 -10.261104 0.0015861082 -2.0078115e-05 0.00055493283 0.0042234697 -10.261104 0 1656900 -10.261104 -10.261104 -0.00083801342 -0.00078049742 -0.00082185679 -0.00091168604 -10.261104 0 1656945 -10.261104 -10.261104 -4.3126056e-08 -2.9618343e-06 2.5349804e-06 2.9747572e-07 -10.261104 0 Loop time of 10.876 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2609819721 -10.2611039692 -10.2611039692 Force two-norm initial, final = 0.0498165 1.05601e-07 Force max component initial, final = 0.039883 2.34153e-08 Final line search alpha, max atom move = 0.5 1.17077e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 97.76 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 0.21 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 0.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1594 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139390 Ave neighs/atom = 1201.64 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 : 1656945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656945 -10.264506 -10.264506 -6.4784978 -1.2140902 -0.25640433 -17.964999 -10.264506 0 1657000 -10.26468 -10.26468 -0.12460298 -0.072085327 -0.48085288 0.17912927 -10.26468 0 1657100 -10.264684 -10.264684 -0.055172076 -0.063366634 0.050607828 -0.15275742 -10.264684 0 1657200 -10.264684 -10.264684 0.003901289 0.02194582 -0.008086103 -0.0021558502 -10.264684 0 1657300 -10.264684 -10.264684 0.00013600718 0.00013578553 0.00013487165 0.00013736436 -10.264684 0 1657301 -10.264684 -10.264684 0.00013600718 0.00013578553 0.00013487165 0.00013736436 -10.264684 0 Loop time of 5.51019 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2645055099 -10.2646838145 -10.2646838145 Force two-norm initial, final = 0.0482476 7.09002e-07 Force max component initial, final = 0.0469447 3.58971e-07 Final line search alpha, max atom move = 0.5 1.79485e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3675 | 5.3675 | 5.3675 | 0.0 | 97.41 Neigh | 0.03002 | 0.03002 | 0.03002 | 0.0 | 0.54 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 0.58 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.08052 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139430 ave 139430 max 139430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139430 Ave neighs/atom = 1201.98 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 : 1657301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657301 -10.261074 -10.261074 6.7489386 -7.6895068 8.8655347 19.070788 -10.261074 0 1657400 -10.261255 -10.261255 0.28204401 0.18604708 0.26091991 0.39916504 -10.261255 0 1657500 -10.261256 -10.261256 0.017033454 -0.013472433 0.11500225 -0.050429458 -10.261256 0 1657600 -10.261256 -10.261256 -0.11059497 -0.080034804 -0.097868663 -0.15388145 -10.261256 0 1657700 -10.261256 -10.261256 0.0035947911 0.0041825827 0.0063850232 0.00021676752 -10.261256 0 1657800 -10.261256 -10.261256 0.00062281333 0.001631003 0.0014798035 -0.0012423664 -10.261256 0 1657900 -10.261256 -10.261256 0.0012937563 0.00039570371 0.00024447077 0.0032410943 -10.261256 0 1658000 -10.261256 -10.261256 -0.00040059642 -0.00048689314 -0.00048325987 -0.00023163625 -10.261256 0 1658086 -10.261256 -10.261256 -0.00016525315 -1.0437925e-05 0.00057161243 -0.001056934 -10.261256 0 Loop time of 12.0919 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.261074015 -10.2612564428 -10.2612564428 Force two-norm initial, final = 0.0596041 3.16361e-06 Force max component initial, final = 0.0498226 2.76108e-06 Final line search alpha, max atom move = 1 2.76108e-06 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 97.85 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 0.13 Comm | 0.066672 | 0.066672 | 0.066672 | 0.0 | 0.55 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.01 Other | | 0.177 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139614 ave 139614 max 139614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139614 Ave neighs/atom = 1203.57 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 : 1658086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658086 -10.257021 -10.257021 8.0015391 -6.728561 8.2524292 22.480749 -10.257021 0 1658100 -10.257218 -10.257218 0.83480343 0.59209113 0.92516066 0.98715851 -10.257218 0 1658200 -10.257265 -10.257265 0.039977948 0.0010509932 0.031322855 0.087559997 -10.257265 0 1658300 -10.257265 -10.257265 -0.018621701 -0.034103319 -0.031656947 0.0098951621 -10.257265 0 1658400 -10.257265 -10.257265 -0.012421063 -0.0063971435 -0.01561945 -0.015246595 -10.257265 0 1658500 -10.257265 -10.257265 -0.00030462879 -0.00018349375 -0.00011879991 -0.0006115927 -10.257265 0 1658600 -10.257265 -10.257265 -1.3905648e-06 -4.0825915e-05 7.1045395e-06 2.9549681e-05 -10.257265 0 1658700 -10.257265 -10.257265 1.0614131e-08 7.1632043e-07 2.327648e-07 -9.1724284e-07 -10.257265 0 1658800 -10.257265 -10.257265 2.9076947e-10 -9.26031e-09 4.2289962e-09 5.9036222e-09 -10.257265 0 1658900 -10.257265 -10.257265 6.3156236e-10 7.0718134e-10 1.1300149e-09 5.7490807e-11 -10.257265 0 1658947 -10.257265 -10.257265 2.896462e-10 4.5461211e-11 5.1039769e-10 3.130797e-10 -10.257265 0 Loop time of 13.3096 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2570211348 -10.2572650668 -10.2572650668 Force two-norm initial, final = 0.0663558 1.60659e-12 Force max component initial, final = 0.0587441 1.33392e-12 Final line search alpha, max atom move = 1 1.33392e-12 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.013 | 13.013 | 13.013 | 0.0 | 97.77 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 0.20 Comm | 0.074411 | 0.074411 | 0.074411 | 0.0 | 0.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.01 Other | | 0.1945 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139582 ave 139582 max 139582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139582 Ave neighs/atom = 1203.29 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 : 1658947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658947 -10.253101 -10.253101 7.9850561 -5.5954404 7.1555406 22.395068 -10.253101 0 1659000 -10.25333 -10.25333 -0.049754515 -0.61465606 -0.0096160341 0.47500855 -10.25333 0 1659100 -10.253337 -10.253337 -0.442849 -0.39425818 -0.6015432 -0.33274561 -10.253337 0 1659200 -10.253337 -10.253337 -0.16234937 -0.045020558 -0.21559001 -0.22643754 -10.253337 0 1659300 -10.253338 -10.253338 0.005802168 0.18634637 0.010737058 -0.17967693 -10.253338 0 1659400 -10.253338 -10.253338 -0.019698723 -0.064142383 0.013005858 -0.0079596425 -10.253338 0 1659500 -10.253338 -10.253338 0.0013688297 0.0012939075 0.0012712046 0.001541377 -10.253338 0 1659600 -10.253338 -10.253338 -1.7054984e-05 0.00019084862 -0.00017774504 -6.4268531e-05 -10.253338 0 1659653 -10.253338 -10.253338 3.296438e-10 -1.8697693e-07 -3.6122141e-07 5.4918727e-07 -10.253338 0 Loop time of 10.8801 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2531007137 -10.2533376274 -10.2533376274 Force two-norm initial, final = 0.0645224 6.93697e-09 Force max component initial, final = 0.0585357 1.61917e-09 Final line search alpha, max atom move = 0.5 8.09583e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 97.77 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.21 Comm | 0.060369 | 0.060369 | 0.060369 | 0.0 | 0.55 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.01 Other | | 0.1588 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139498 ave 139498 max 139498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139498 Ave neighs/atom = 1202.57 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 : 1659653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659653 -10.249687 -10.249687 7.079544 -4.4422196 5.8298011 19.85105 -10.249687 0 1659700 -10.249867 -10.249867 -0.28845321 0.58305852 -0.6580923 -0.79032584 -10.249867 0 1659800 -10.249871 -10.249871 0.06310653 0.059916986 -0.18740624 0.31680885 -10.249871 0 1659900 -10.249872 -10.249872 0.10607527 0.040945251 0.098838717 0.17844185 -10.249872 0 1660000 -10.249872 -10.249872 -0.012119945 0.00093279408 0.023068248 -0.060360877 -10.249872 0 1660100 -10.249872 -10.249872 0.043529375 0.045856172 0.040815075 0.043916877 -10.249872 0 1660200 -10.249872 -10.249872 -1.4518795e-05 2.2151847e-05 6.7789766e-06 -7.2487207e-05 -10.249872 0 1660300 -10.249872 -10.249872 1.3044302e-07 -1.1761217e-06 -1.1195969e-06 2.6870477e-06 -10.249872 0 1660359 -10.249872 -10.249872 -4.0827567e-10 4.5402302e-10 -2.1504318e-09 4.715818e-10 -10.249872 0 Loop time of 10.8846 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2496868135 -10.2498722572 -10.2498722572 Force two-norm initial, final = 0.0565251 4.17621e-10 Force max component initial, final = 0.0519002 1.07356e-10 Final line search alpha, max atom move = 0.5 5.36778e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.80 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.17 Comm | 0.060227 | 0.060227 | 0.060227 | 0.0 | 0.55 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.01 Other | | 0.1596 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139460 ave 139460 max 139460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139460 Ave neighs/atom = 1202.24 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 : 1660359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660359 -10.246974 -10.246974 5.6505766 -3.3429476 4.3977494 15.896928 -10.246974 0 1660400 -10.247088 -10.247088 0.071976364 0.055614638 0.14261328 0.017701175 -10.247088 0 1660500 -10.247094 -10.247094 0.018974927 0.12891821 -0.10513822 0.033144789 -10.247094 0 1660600 -10.247094 -10.247094 0.0028182662 -0.0022973759 0.020049751 -0.0092975763 -10.247094 0 1660700 -10.247094 -10.247094 0.0018510595 0.0030247717 -0.0012672239 0.0037956306 -10.247094 0 1660800 -10.247094 -10.247094 0.00011036369 0.00015301021 -0.00011581034 0.00029389121 -10.247094 0 1660900 -10.247094 -10.247094 -1.5231502e-07 1.0375764e-06 2.3358958e-06 -3.8304172e-06 -10.247094 0 1661000 -10.247094 -10.247094 -1.2071516e-07 -2.531281e-07 -1.1317887e-07 4.1614868e-09 -10.247094 0 1661062 -10.247094 -10.247094 -9.6370728e-11 1.2516361e-09 1.0507591e-09 -2.5915073e-09 -10.247094 0 Loop time of 10.8437 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2469740994 -10.2470941236 -10.2470941236 Force two-norm initial, final = 0.0449724 1.17887e-11 Force max component initial, final = 0.0415724 6.77694e-12 Final line search alpha, max atom move = 0.5 3.38847e-12 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 97.68 Neigh | 0.030677 | 0.030677 | 0.030677 | 0.0 | 0.28 Comm | 0.060887 | 0.060887 | 0.060887 | 0.0 | 0.56 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Other | | 0.1589 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139424 ave 139424 max 139424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139424 Ave neighs/atom = 1201.93 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 : 1661062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661062 -10.24506 -10.24506 3.9884918 -2.2841575 2.9883176 11.261315 -10.24506 0 1661100 -10.245118 -10.245118 -1.1501925 -1.6471114 -0.45307086 -1.3503953 -10.245118 0 1661200 -10.245121 -10.245121 -0.062176055 -0.21179932 -0.014012111 0.039283262 -10.245121 0 1661300 -10.245121 -10.245121 -0.0032451033 -0.0053825719 -0.0023439071 -0.002008831 -10.245121 0 1661400 -10.245121 -10.245121 -0.00068930386 -0.0011789175 -0.00097452194 8.5527815e-05 -10.245121 0 1661422 -10.245121 -10.245121 -1.3071303e-06 3.2082993e-05 -3.1659842e-05 -4.3445412e-06 -10.245121 0 Loop time of 5.5551 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2450603646 -10.2451214556 -10.2451214556 Force two-norm initial, final = 0.0317372 2.62176e-07 Force max component initial, final = 0.0294557 8.3933e-08 Final line search alpha, max atom move = 0.5 4.19665e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.423 | 5.423 | 5.423 | 0.0 | 97.62 Neigh | 0.018877 | 0.018877 | 0.018877 | 0.0 | 0.34 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 0.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Other | | 0.08125 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139459 ave 139459 max 139459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139459 Ave neighs/atom = 1202.23 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 : 1661422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661422 -10.24399 -10.24399 2.2489002 -1.2361997 1.6615103 6.3213899 -10.24399 0 1661500 -10.24401 -10.24401 -0.0064353631 -0.00064405718 -0.044999184 0.026337152 -10.24401 0 1661600 -10.24401 -10.24401 -0.018381921 0.0036142948 -0.0012926332 -0.057467425 -10.24401 0 1661700 -10.24401 -10.24401 0.0062750088 0.0033026064 0.008854732 0.0066676879 -10.24401 0 1661800 -10.24401 -10.24401 -0.00038420017 -0.00079613131 -0.0010967479 0.00074027867 -10.24401 0 1661900 -10.24401 -10.24401 3.6698507e-05 0.00019932098 -0.00031636429 0.00022713883 -10.24401 0 1662000 -10.24401 -10.24401 -0.00014397129 -0.00016902099 -3.4189464e-05 -0.00022870342 -10.24401 0 1662100 -10.24401 -10.24401 5.2650174e-06 2.6273452e-06 1.1227032e-05 1.9406744e-06 -10.24401 0 1662167 -10.24401 -10.24401 -1.6320987e-06 -2.5471724e-06 -1.2821428e-06 -1.0669809e-06 -10.24401 0 Loop time of 11.4529 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 = -10.2439902717 -10.2440103533 -10.2440103533 Force two-norm initial, final = 0.0177943 8.5397e-09 Force max component initial, final = 0.0165369 6.66415e-09 Final line search alpha, max atom move = 1 6.66415e-09 Iterations, force evaluations = 745 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 97.91 Neigh | 0.0075588 | 0.0075588 | 0.0075588 | 0.0 | 0.07 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 0.55 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.01 Other | | 0.1683 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139382 ave 139382 max 139382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139382 Ave neighs/atom = 1201.57 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662167 -10.243782 -10.243782 0.4711263 -0.22547285 0.34202933 1.2968224 -10.243782 0 1662200 -10.243784 -10.243784 0.020565441 -0.11487101 -0.00024825948 0.17681559 -10.243784 0 1662300 -10.243784 -10.243784 0.0051523431 -0.02783271 0.043912887 -0.00062314757 -10.243784 0 1662400 -10.243784 -10.243784 0.0006317837 -0.007727458 0.0033093866 0.0063134225 -10.243784 0 1662500 -10.243784 -10.243784 9.6856222e-05 -0.00044737474 -0.00064395312 0.0013818965 -10.243784 0 1662527 -10.243784 -10.243784 -2.4934566e-07 -4.179132e-05 5.5155914e-05 -1.411263e-05 -10.243784 0 Loop time of 5.54678 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2437823834 -10.2437841459 -10.2437841459 Force two-norm initial, final = 0.00372285 2.17068e-07 Force max component initial, final = 0.00339281 1.44304e-07 Final line search alpha, max atom move = 0.5 7.21519e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4353 | 5.4353 | 5.4353 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 0.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Other | | 0.08084 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139389 ave 139389 max 139389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139389 Ave neighs/atom = 1201.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662527 -10.244439 -10.244439 -1.2789307 0.72427774 -0.91255025 -3.6485195 -10.244439 0 1662600 -10.244446 -10.244446 -0.010863936 0.018641133 -0.02126136 -0.029971581 -10.244446 0 1662700 -10.244446 -10.244446 0.015271818 0.0038137376 -0.0062887169 0.048290434 -10.244446 0 1662800 -10.244446 -10.244446 -0.018432219 0.0041448717 -0.0020166454 -0.057424882 -10.244446 0 1662900 -10.244446 -10.244446 -0.00028523044 0.0031326938 -0.013370159 0.0093817737 -10.244446 0 1663000 -10.244446 -10.244446 0.00066960979 5.9204091e-05 0.0017014741 0.00024815117 -10.244446 0 1663100 -10.244446 -10.244446 -0.002034356 -0.0035611108 -0.0019680856 -0.00057387182 -10.244446 0 1663200 -10.244446 -10.244446 3.3277819e-05 5.1445054e-05 1.5216722e-05 3.317168e-05 -10.244446 0 1663233 -10.244446 -10.244446 -2.2100264e-09 -2.0786664e-09 1.9039577e-08 -2.359099e-08 -10.244446 0 Loop time of 10.8609 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2444386905 -10.2444462575 -10.2444462575 Force two-norm initial, final = 0.0102662 9.95772e-09 Force max component initial, final = 0.0095456 2.78983e-09 Final line search alpha, max atom move = 0.5 1.39491e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 97.94 Neigh | 0.0038011 | 0.0038011 | 0.0038011 | 0.0 | 0.03 Comm | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.55 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1592 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139419 ave 139419 max 139419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139419 Ave neighs/atom = 1201.89 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663233 -10.245949 -10.245949 -2.9294435 1.7019894 -2.1528147 -8.3375052 -10.245949 0 1663300 -10.245983 -10.245983 0.0097421728 -0.082307745 0.38742106 -0.2758868 -10.245983 0 1663400 -10.245984 -10.245984 0.081459307 0.071966149 0.24729855 -0.074886781 -10.245984 0 1663500 -10.245985 -10.245985 -0.053892953 -0.19310505 -0.035172923 0.066599119 -10.245985 0 1663600 -10.245985 -10.245985 -0.061939548 -0.03972832 -0.063728758 -0.082361565 -10.245985 0 1663700 -10.245985 -10.245985 0.014731209 0.0025852583 9.0390452e-06 0.041599328 -10.245985 0 1663800 -10.245985 -10.245985 4.4094477e-05 -2.8407998e-05 0.00012708807 3.3603362e-05 -10.245985 0 1663900 -10.245985 -10.245985 0.00021742491 0.00043481867 0.00028842002 -7.0963973e-05 -10.245985 0 1663940 -10.245985 -10.245985 9.4501415e-08 3.0134366e-08 2.3270381e-07 2.066607e-08 -10.245985 0 Loop time of 10.9021 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2459487194 -10.2459849399 -10.2459849399 Force two-norm initial, final = 0.0234714 1.45943e-08 Force max component initial, final = 0.0218123 3.16657e-09 Final line search alpha, max atom move = 0.5 1.58328e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 97.83 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.14 Comm | 0.060394 | 0.060394 | 0.060394 | 0.0 | 0.55 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.01 Other | | 0.1603 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139453 ave 139453 max 139453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139453 Ave neighs/atom = 1202.18 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 : 1663940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663940 -10.24828 -10.24828 -4.4723796 2.6431996 -3.3881265 -12.672212 -10.24828 0 1664000 -10.248362 -10.248362 -0.59839095 0.48453708 -0.58371142 -1.6959985 -10.248362 0 1664100 -10.248363 -10.248363 0.085865206 0.069759576 0.14133001 0.046506031 -10.248363 0 1664200 -10.248363 -10.248363 -0.025841919 -0.02551466 -0.15640544 0.10439434 -10.248363 0 1664300 -10.248364 -10.248364 0.44245456 0.49832284 0.22690639 0.60213444 -10.248364 0 1664400 -10.248364 -10.248364 0.0051923854 0.0096777692 -0.0017268 0.0076261871 -10.248364 0 1664500 -10.248364 -10.248364 0.0011068029 0.0026421864 0.0016468148 -0.0009685926 -10.248364 0 1664600 -10.248364 -10.248364 0.00011573085 -5.0556815e-05 0.00019295765 0.00020479171 -10.248364 0 1664647 -10.248364 -10.248364 -4.0858629e-07 -4.8731141e-07 -9.0859492e-08 -6.4758797e-07 -10.248364 0 Loop time of 10.8914 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2482798273 -10.2483638071 -10.2483638071 Force two-norm initial, final = 0.0357655 4.56413e-08 Force max component initial, final = 0.0331489 8.99598e-09 Final line search alpha, max atom move = 0.5 4.49799e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.84 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 0.14 Comm | 0.060396 | 0.060396 | 0.060396 | 0.0 | 0.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.1592 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139427 ave 139427 max 139427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139427 Ave neighs/atom = 1201.96 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 : 1664647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664647 -10.251358 -10.251358 -5.8403521 3.5593996 -4.5940928 -16.486363 -10.251358 0 1664700 -10.251495 -10.251495 0.1814435 0.21118754 -0.39547345 0.72861641 -10.251495 0 1664800 -10.251498 -10.251498 0.15229761 0.40840467 0.06641069 -0.017922525 -10.251498 0 1664900 -10.251499 -10.251499 0.070553423 0.044092579 -0.046218076 0.21378577 -10.251499 0 1665000 -10.2515 -10.2515 0.16370524 1.0149276 0.057156623 -0.58096855 -10.2515 0 1665100 -10.251501 -10.251501 0.0011716218 -0.0096908119 0.0042484751 0.0089572021 -10.251501 0 1665200 -10.251501 -10.251501 0.0016449772 0.0093690889 0.025090017 -0.029524175 -10.251501 0 1665300 -10.251501 -10.251501 0.00090417239 -0.0019357291 -0.0021017944 0.0067500407 -10.251501 0 1665400 -10.251501 -10.251501 -0.00053266774 -0.00045717977 -0.00088184896 -0.00025897448 -10.251501 0 1665412 -10.251501 -10.251501 0.0001985971 0.00019327655 0.00015279604 0.00024971872 -10.251501 0 Loop time of 11.8176 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 = -10.2513576833 -10.2515009036 -10.2515009036 Force two-norm initial, final = 0.0467031 9.55626e-07 Force max component initial, final = 0.0431188 6.5314e-07 Final line search alpha, max atom move = 1 6.5314e-07 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 97.78 Neigh | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.19 Comm | 0.065633 | 0.065633 | 0.065633 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.01 Other | | 0.1731 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139447 ave 139447 max 139447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139447 Ave neighs/atom = 1202.13 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 : 1665412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665412 -10.255033 -10.255033 -6.8380247 4.4919531 -5.7493637 -19.256663 -10.255033 0 1665500 -10.255232 -10.255232 -0.067413572 0.61288756 -0.66697582 -0.14815246 -10.255232 0 1665600 -10.255233 -10.255233 0.0016346987 0.0056600624 0.013479102 -0.014235068 -10.255233 0 1665700 -10.255233 -10.255233 0.02255287 0.048341943 0.016007819 0.0033088499 -10.255233 0 1665800 -10.255233 -10.255233 -0.0028350181 -0.0012191222 -0.0026041626 -0.0046817694 -10.255233 0 1665900 -10.255233 -10.255233 -0.00027018714 -0.0003717259 -0.00057368289 0.00013484735 -10.255233 0 1666000 -10.255233 -10.255233 0.00042278438 0.00039386099 0.00020849258 0.00066599956 -10.255233 0 1666100 -10.255233 -10.255233 2.2205278e-07 2.7092854e-06 1.6229711e-06 -3.6660983e-06 -10.255233 0 1666118 -10.255233 -10.255233 1.9865615e-08 -8.8520947e-08 1.5675272e-07 -8.6349245e-09 -10.255233 0 Loop time of 10.8976 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2550334912 -10.2552328778 -10.2552328778 Force two-norm initial, final = 0.0549989 5.65821e-09 Force max component initial, final = 0.050353 1.29451e-09 Final line search alpha, max atom move = 0.5 6.47255e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 97.65 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 0.31 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.56 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.16 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139444 ave 139444 max 139444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139444 Ave neighs/atom = 1202.1 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 : 1666118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666118 -10.25903 -10.25903 -7.2534582 5.4967774 -6.8090507 -20.448101 -10.25903 0 1666200 -10.259255 -10.259255 -0.25021901 -0.12072102 -0.25656032 -0.37337568 -10.259255 0 1666300 -10.259257 -10.259257 -0.14094026 -0.24122988 -0.017774203 -0.16381668 -10.259257 0 1666400 -10.259257 -10.259257 -0.07865522 -0.18492405 0.044225803 -0.095267409 -10.259257 0 1666500 -10.259259 -10.259259 0.042030377 -0.0820593 0.0025356972 0.20561473 -10.259259 0 1666600 -10.259259 -10.259259 -0.0061395483 -0.0030872594 0.070513493 -0.085844879 -10.259259 0 1666700 -10.259259 -10.259259 -0.0086406181 -0.025609734 -0.031037806 0.030725685 -10.259259 0 1666800 -10.259259 -10.259259 0.0067268554 0.016215233 0.0060031998 -0.002037867 -10.259259 0 1666900 -10.259259 -10.259259 -0.0043704493 -0.0097885952 -0.01268282 0.0093600673 -10.259259 0 1667000 -10.259259 -10.259259 0.0003015732 0.00041218836 0.00039045318 0.00010207806 -10.259259 0 1667100 -10.259259 -10.259259 -4.6109634e-06 -8.9830808e-06 -1.7077736e-06 -3.1420357e-06 -10.259259 0 1667133 -10.259259 -10.259259 1.0072423e-07 -3.4554085e-07 3.4218273e-07 3.0553082e-07 -10.259259 0 Loop time of 15.6395 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2590295146 -10.2592591625 -10.2592591625 Force two-norm initial, final = 0.0593685 2.21239e-09 Force max component initial, final = 0.0534546 9.02922e-10 Final line search alpha, max atom move = 0.5 4.51461e-10 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.3 | 15.3 | 15.3 | 0.0 | 97.83 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.14 Comm | 0.087382 | 0.087382 | 0.087382 | 0.0 | 0.56 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.2286 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139520 ave 139520 max 139520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139520 Ave neighs/atom = 1202.76 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 : 1667133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667133 -10.262868 -10.262868 -6.8326781 6.4607192 -7.6803861 -19.278368 -10.262868 0 1667200 -10.263065 -10.263065 0.59042699 -0.85068343 1.5627656 1.0591988 -10.263065 0 1667300 -10.263075 -10.263075 0.11939389 0.38897897 -0.052458455 0.021661147 -10.263075 0 1667400 -10.263075 -10.263075 -0.067282638 -0.072092169 -0.10283704 -0.026918706 -10.263075 0 1667500 -10.263075 -10.263075 0.018920983 0.007767974 0.04132619 0.0076687867 -10.263075 0 1667600 -10.263075 -10.263075 0.0083243638 0.0019531741 0.020560825 0.0024590923 -10.263075 0 1667700 -10.263075 -10.263075 0.00045626493 -0.0011351114 0.00083993712 0.0016639691 -10.263075 0 1667800 -10.263075 -10.263075 0.00020749772 -0.00073494918 0.00039369251 0.00096374984 -10.263075 0 1667844 -10.263075 -10.263075 -2.8970788e-07 2.0209478e-05 -4.1401328e-05 2.0322726e-05 -10.263075 0 Loop time of 10.9784 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2628675158 -10.2630749726 -10.2630749726 Force two-norm initial, final = 0.0579333 2.22479e-07 Force max component initial, final = 0.050383 1.08187e-07 Final line search alpha, max atom move = 0.5 5.40936e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 97.73 Neigh | 0.026623 | 0.026623 | 0.026623 | 0.0 | 0.24 Comm | 0.061217 | 0.061217 | 0.061217 | 0.0 | 0.56 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.01 Other | | 0.1603 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139510 ave 139510 max 139510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139510 Ave neighs/atom = 1202.67 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 : 1667844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667844 -10.265814 -10.265814 -5.1213064 7.3951185 -8.1650022 -14.594036 -10.265814 0 1667900 -10.265932 -10.265932 -0.065331648 -0.111875 -0.1214957 0.037375752 -10.265932 0 1668000 -10.265937 -10.265937 0.0094856617 -0.03992989 0.063606895 0.00477998 -10.265937 0 1668100 -10.265937 -10.265937 0.041498641 0.022991379 -0.049486839 0.15099138 -10.265937 0 1668200 -10.265937 -10.265937 -0.0018471459 -0.0018723892 -0.0039061839 0.00023713544 -10.265937 0 1668300 -10.265937 -10.265937 -0.0051828018 0.0051726681 -0.0088861482 -0.011834925 -10.265937 0 1668400 -10.265937 -10.265937 -0.0029597646 -0.0065562626 -0.0049020964 0.0025790653 -10.265937 0 1668500 -10.265937 -10.265937 0.0053601062 0.0058970014 0.0033708235 0.0068124937 -10.265937 0 1668600 -10.265937 -10.265937 0.00036191054 0.00066774781 0.00077965298 -0.00036166918 -10.265937 0 1668700 -10.265937 -10.265937 -0.00022810997 -0.0002226726 -0.00035506056 -0.00010659674 -10.265937 0 1668800 -10.265937 -10.265937 1.4737829e-07 1.2329973e-07 1.9385482e-07 1.2498032e-07 -10.265937 0 1668816 -10.265937 -10.265937 5.2541858e-08 -2.6519239e-08 7.1135388e-08 1.1300943e-07 -10.265937 0 Loop time of 14.9673 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2658140722 -10.265936987 -10.265936987 Force two-norm initial, final = 0.0485685 4.90319e-10 Force max component initial, final = 0.0381313 2.95288e-10 Final line search alpha, max atom move = 0.5 1.47644e-10 Iterations, force evaluations = 972 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.645 | 14.645 | 14.645 | 0.0 | 97.85 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 0.13 Comm | 0.08301 | 0.08301 | 0.08301 | 0.0 | 0.55 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.01 Other | | 0.2191 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139336 ave 139336 max 139336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139336 Ave neighs/atom = 1201.17 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 : 1668816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668816 -10.266934 -10.266934 -1.8045119 8.1047412 -8.0553048 -5.462972 -10.266934 0 1668900 -10.26696 -10.26696 -0.026845232 -0.017853195 0.033330694 -0.096013195 -10.26696 0 1669000 -10.26696 -10.26696 -0.020724666 -0.05468435 -0.0022926481 -0.0051969992 -10.26696 0 1669100 -10.26696 -10.26696 0.0035313424 -0.038402141 0.059404172 -0.010408003 -10.26696 0 1669200 -10.26696 -10.26696 0.0035185816 0.01191138 -0.0093758128 0.0080201779 -10.26696 0 1669300 -10.26696 -10.26696 -0.0039408075 -0.017862613 0.019236133 -0.013195942 -10.26696 0 1669400 -10.26696 -10.26696 0.00046098519 -0.00027060867 0.0004158603 0.0012377039 -10.26696 0 1669500 -10.26696 -10.26696 -4.2458842e-05 5.3884129e-05 -0.00012892027 -5.2340385e-05 -10.26696 0 1669522 -10.26696 -10.26696 -9.8058611e-08 -1.4827882e-08 1.742165e-08 -2.967696e-07 -10.26696 0 Loop time of 10.8808 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2669340414 -10.2669604916 -10.2669604916 Force two-norm initial, final = 0.0333031 3.37081e-08 Force max component initial, final = 0.0211722 7.76489e-09 Final line search alpha, max atom move = 0.5 3.88245e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.91 Neigh | 0.0076623 | 0.0076623 | 0.0076623 | 0.0 | 0.07 Comm | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.56 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.01 Other | | 0.1589 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139334 ave 139334 max 139334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139334 Ave neighs/atom = 1201.16 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669522 -10.265393 -10.265393 3.0074938 8.2962024 -7.174329 7.900608 -10.265393 0 1669600 -10.265436 -10.265436 0.018754169 0.049723979 0.19666149 -0.19012296 -10.265436 0 1669700 -10.265437 -10.265437 -0.054541326 -0.19250195 -0.11142455 0.14030252 -10.265437 0 1669800 -10.265437 -10.265437 -0.023860266 0.03768328 -0.089912631 -0.019351448 -10.265437 0 1669900 -10.265438 -10.265438 0.016678911 0.0055302833 0.031433572 0.013072877 -10.265438 0 1670000 -10.265438 -10.265438 0.0053208901 0.002107776 0.0023406344 0.01151426 -10.265438 0 1670100 -10.265438 -10.265438 1.5144346e-06 8.4826213e-06 -4.7495715e-07 -3.4643604e-06 -10.265438 0 1670200 -10.265438 -10.265438 6.4538988e-07 1.3369773e-07 1.3151455e-06 4.873264e-07 -10.265438 0 1670234 -10.265438 -10.265438 -3.1192933e-09 -3.1413726e-09 -3.0086543e-09 -3.207853e-09 -10.265438 0 Loop time of 10.9707 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2653933113 -10.2654375959 -10.2654375959 Force two-norm initial, final = 0.0357183 3.57005e-11 Force max component initial, final = 0.0216711 8.37928e-12 Final line search alpha, max atom move = 0.5 4.18964e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.741 | 10.741 | 10.741 | 0.0 | 97.91 Neigh | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 0.07 Comm | 0.060442 | 0.060442 | 0.060442 | 0.0 | 0.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Other | | 0.1604 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139383 ave 139383 max 139383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139383 Ave neighs/atom = 1201.58 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670234 -10.260965 -10.260965 8.4356203 7.6689578 -5.6397094 23.277613 -10.260965 0 1670300 -10.261235 -10.261235 -2.3534793 -2.2116642 -2.6757431 -2.1730306 -10.261235 0 1670400 -10.261238 -10.261238 -0.15307407 -0.035412952 -0.137008 -0.28680124 -10.261238 0 1670500 -10.261238 -10.261238 0.019579274 0.14533353 0.058620966 -0.14521667 -10.261238 0 1670600 -10.261238 -10.261238 0.011778713 0.010142617 0.013448938 0.011744583 -10.261238 0 1670700 -10.261238 -10.261238 8.2699035e-05 -0.0028065902 0.0016212155 0.0014334718 -10.261238 0 1670800 -10.261238 -10.261238 -0.00019080561 -0.00056187654 0.00067192935 -0.00068246965 -10.261238 0 1670900 -10.261238 -10.261238 3.9231077e-05 -4.3442181e-05 3.0265557e-05 0.00013086986 -10.261238 0 1670945 -10.261238 -10.261238 -1.4306996e-09 1.2189011e-07 -3.8843649e-07 2.6225428e-07 -10.261238 0 Loop time of 10.9281 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2609648859 -10.2612379433 -10.2612379433 Force two-norm initial, final = 0.0672087 2.514e-09 Force max component initial, final = 0.0608111 1.01517e-09 Final line search alpha, max atom move = 0.5 5.07586e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 97.77 Neigh | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.21 Comm | 0.060886 | 0.060886 | 0.060886 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.1597 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139396 ave 139396 max 139396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139396 Ave neighs/atom = 1201.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670945 -10.254284 -10.254284 13.098406 6.1415407 -3.8627011 37.016379 -10.254284 0 1671000 -10.254887 -10.254887 0.20109513 1.3108281 -0.61096059 -0.096582137 -10.254887 0 1671100 -10.254906 -10.254906 0.3726738 1.038063 1.0592606 -0.97930221 -10.254906 0 1671200 -10.254916 -10.254916 -0.19787947 -0.83041292 -0.00025346247 0.23702796 -10.254916 0 1671300 -10.254916 -10.254916 -0.0046335251 -0.0048093367 -0.0041584833 -0.0049327552 -10.254916 0 1671400 -10.254916 -10.254916 -0.0087660257 -0.013856096 -0.013454909 0.0010129281 -10.254916 0 1671500 -10.254916 -10.254916 0.00050512094 -0.0084252319 0.0013678 0.0085727948 -10.254916 0 1671600 -10.254916 -10.254916 0.00064285394 -0.00022517159 0.00068875671 0.0014649767 -10.254916 0 1671700 -10.254916 -10.254916 6.3817052e-05 1.5659962e-05 5.1330334e-05 0.00012446086 -10.254916 0 1671800 -10.254916 -10.254916 6.8400189e-06 1.1362957e-05 8.9740705e-06 1.8302891e-07 -10.254916 0 1671900 -10.254916 -10.254916 6.8805562e-08 -9.5779784e-09 1.3515122e-07 8.0843441e-08 -10.254916 0 1672000 -10.254916 -10.254916 7.5414228e-10 2.3901742e-08 4.7241956e-09 -2.6363511e-08 -10.254916 0 1672002 -10.254916 -10.254916 -4.2347089e-09 -4.2317086e-09 -4.4483858e-09 -4.0240324e-09 -10.254916 0 Loop time of 16.2231 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2542843786 -10.2549163931 -10.2549163931 Force two-norm initial, final = 0.101003 2.06079e-11 Force max component initial, final = 0.0967288 1.16299e-11 Final line search alpha, max atom move = 1 1.16299e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.863 | 15.863 | 15.863 | 0.0 | 97.78 Neigh | 0.03017 | 0.03017 | 0.03017 | 0.0 | 0.19 Comm | 0.090168 | 0.090168 | 0.090168 | 0.0 | 0.56 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.2383 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139237 ave 139237 max 139237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139237 Ave neighs/atom = 1200.32 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 : 1672002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672002 -10.246463 -10.246463 16.008842 4.0751684 -2.2631534 46.214512 -10.246463 0 1672100 -10.247389 -10.247389 -0.094315363 -0.096113179 -0.1747119 -0.012121012 -10.247389 0 1672200 -10.247393 -10.247393 -0.0097243114 -0.0076416456 -0.0051488047 -0.016382484 -10.247393 0 1672300 -10.247393 -10.247393 -0.024217925 -0.02400234 -0.024977639 -0.023673796 -10.247393 0 1672400 -10.247393 -10.247393 0.002031157 0.00053954896 0.0016605767 0.0038933455 -10.247393 0 1672476 -10.247393 -10.247393 -0.00049181529 -0.00020003212 -0.00078458887 -0.0004908249 -10.247393 0 Loop time of 7.33465 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2464628346 -10.2473932432 -10.2473932432 Force two-norm initial, final = 0.12441 2.52568e-06 Force max component initial, final = 0.120816 2.05218e-06 Final line search alpha, max atom move = 1 2.05218e-06 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.143 | 7.143 | 7.143 | 0.0 | 97.39 Neigh | 0.041341 | 0.041341 | 0.041341 | 0.0 | 0.56 Comm | 0.042209 | 0.042209 | 0.042209 | 0.0 | 0.58 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Other | | 0.1075 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139226 ave 139226 max 139226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139226 Ave neighs/atom = 1200.22 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 : 1672476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672476 -10.238485 -10.238485 17.011081 2.0082353 -1.1131247 50.138132 -10.238485 0 1672500 -10.239417 -10.239417 0.17881101 2.9803593 0.85800312 -3.3019294 -10.239417 0 1672600 -10.239536 -10.239536 1.8658775 -0.68348386 2.4748104 3.8063058 -10.239536 0 1672700 -10.23954 -10.23954 0.031355226 0.035980749 0.027467516 0.030617413 -10.23954 0 1672800 -10.23954 -10.23954 0.0044705939 -0.001289977 0.028023969 -0.01332221 -10.23954 0 1672900 -10.23954 -10.23954 0.010236429 0.0083933641 0.011764634 0.010551289 -10.23954 0 1673000 -10.23954 -10.23954 -0.013337461 -0.006867139 -0.020508788 -0.012636457 -10.23954 0 1673100 -10.23954 -10.23954 0.0027140054 0.0059457328 0.0035151199 -0.0013188365 -10.23954 0 1673182 -10.23954 -10.23954 -1.5945282e-06 -2.792727e-07 -4.0005411e-06 -5.0377081e-07 -10.23954 0 Loop time of 10.9096 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2384849337 -10.2395399752 -10.2395399752 Force two-norm initial, final = 0.134428 4.86429e-07 Force max component initial, final = 0.131142 1.04153e-07 Final line search alpha, max atom move = 0.5 5.20766e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.33 Neigh | 0.067863 | 0.067863 | 0.067863 | 0.0 | 0.62 Comm | 0.063299 | 0.063299 | 0.063299 | 0.0 | 0.58 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.01 Other | | 0.1597 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139129 ave 139129 max 139129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139129 Ave neighs/atom = 1199.39 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 : 1673182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673182 -10.230952 -10.230952 16.588966 0.28726576 -0.3533324 49.832965 -10.230952 0 1673200 -10.231823 -10.231823 -0.93673902 -1.2791912 -0.40158017 -1.1294457 -10.231823 0 1673300 -10.23197 -10.23197 0.14158788 0.22792095 -0.086592003 0.2834347 -10.23197 0 1673400 -10.231971 -10.231971 0.22478827 0.21085104 0.24542152 0.21809224 -10.231971 0 1673500 -10.231971 -10.231971 0.097284912 0.067312241 0.16194355 0.062598941 -10.231971 0 1673600 -10.231972 -10.231972 0.00031132712 0.057236682 -0.004277336 -0.052025364 -10.231972 0 1673700 -10.231972 -10.231972 0.027685595 0.022756945 0.045506141 0.0147937 -10.231972 0 1673800 -10.231972 -10.231972 -0.00044501464 -7.3912271e-05 0.00017737211 -0.0014385038 -10.231972 0 1673900 -10.231972 -10.231972 -0.0017140558 -0.0024208474 -0.0029904583 0.00026913839 -10.231972 0 1674000 -10.231972 -10.231972 -2.0828051e-05 -5.5717591e-05 -4.6197976e-05 3.9431413e-05 -10.231972 0 1674100 -10.231972 -10.231972 -1.236287e-07 -2.0278589e-07 5.7288078e-09 -1.7382902e-07 -10.231972 0 1674172 -10.231972 -10.231972 -5.5668578e-08 -1.3834623e-08 -3.0334259e-08 -1.2283685e-07 -10.231972 0 Loop time of 15.1974 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 = -10.2309524847 -10.2319715523 -10.2319715523 Force two-norm initial, final = 0.133457 3.54915e-10 Force max component initial, final = 0.130419 3.21462e-10 Final line search alpha, max atom move = 1 3.21462e-10 Iterations, force evaluations = 990 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.842 | 14.842 | 14.842 | 0.0 | 97.66 Neigh | 0.045561 | 0.045561 | 0.045561 | 0.0 | 0.30 Comm | 0.085452 | 0.085452 | 0.085452 | 0.0 | 0.56 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.01 Other | | 0.2227 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138969 ave 138969 max 138969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138969 Ave neighs/atom = 1198.01 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 : 1674172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674172 -10.224158 -10.224158 15.310839 -0.9084319 0.10950626 46.731443 -10.224158 0 1674200 -10.224962 -10.224962 -5.0603015 5.6253155 -13.372956 -7.4332641 -10.224962 0 1674300 -10.225043 -10.225043 -0.018105884 -0.25667543 0.12590394 0.076453836 -10.225043 0 1674400 -10.225044 -10.225044 0.050549659 0.066971803 0.037730762 0.046946413 -10.225044 0 1674500 -10.225044 -10.225044 -0.0027635247 -0.011865272 -0.0031441476 0.0067188453 -10.225044 0 1674600 -10.225044 -10.225044 -0.00094557361 -0.00077963423 -0.0022426414 0.00018555479 -10.225044 0 1674700 -10.225044 -10.225044 -0.00020482209 -0.00031558059 -0.00024802854 -5.0857148e-05 -10.225044 0 1674800 -10.225044 -10.225044 -2.3017127e-05 -1.5181064e-05 -3.0014734e-05 -2.3855583e-05 -10.225044 0 1674888 -10.225044 -10.225044 -6.2356785e-08 -1.1583706e-07 -6.1307955e-08 -9.9253423e-09 -10.225044 0 Loop time of 11.0207 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2241576737 -10.2250442136 -10.2250442136 Force two-norm initial, final = 0.125154 3.50611e-09 Force max component initial, final = 0.122374 6.87596e-10 Final line search alpha, max atom move = 0.5 3.43798e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 97.66 Neigh | 0.033931 | 0.033931 | 0.033931 | 0.0 | 0.31 Comm | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.56 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.1614 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138905 ave 138905 max 138905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138905 Ave neighs/atom = 1197.46 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 : 1674888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674888 -10.218211 -10.218211 13.569481 -1.6363911 0.29733841 42.047496 -10.218211 0 1674900 -10.218788 -10.218788 0.34719963 0.87325234 0.32348715 -0.15514058 -10.218788 0 1675000 -10.218921 -10.218921 -0.45732072 -0.58849831 -0.89954046 0.11607662 -10.218921 0 1675100 -10.218926 -10.218926 0.040939961 -0.047562587 0.14954643 0.020836043 -10.218926 0 1675200 -10.218927 -10.218927 0.0051240665 0.0020323069 0.067612915 -0.054273023 -10.218927 0 1675300 -10.218927 -10.218927 0.0044351383 0.010498453 0.017847737 -0.015040775 -10.218927 0 1675400 -10.218927 -10.218927 0.016379803 0.0050134523 0.00011714772 0.044008809 -10.218927 0 1675500 -10.218927 -10.218927 0.00040353062 -0.0042642538 -0.011323315 0.016798161 -10.218927 0 1675600 -10.218927 -10.218927 -0.007941023 -0.007682524 -0.0073171609 -0.0088233841 -10.218927 0 1675700 -10.218927 -10.218927 -2.94782e-06 0.0045880372 0.0052774215 -0.0098743021 -10.218927 0 1675800 -10.218927 -10.218927 0.00060429793 0.001652347 -0.0016288632 0.0017894099 -10.218927 0 1675900 -10.218927 -10.218927 -1.4583001e-07 -7.4767775e-06 3.5703274e-06 3.4689601e-06 -10.218927 0 1675944 -10.218927 -10.218927 -9.1556405e-08 -6.5585045e-07 2.4329389e-06 -2.0517576e-06 -10.218927 0 Loop time of 16.2344 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.218211039 -10.2189271883 -10.2189271883 Force two-norm initial, final = 0.112664 1.01948e-08 Force max component initial, final = 0.11017 6.37759e-09 Final line search alpha, max atom move = 0.5 3.18879e-09 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.846 | 15.846 | 15.846 | 0.0 | 97.61 Neigh | 0.056353 | 0.056353 | 0.056353 | 0.0 | 0.35 Comm | 0.092139 | 0.092139 | 0.092139 | 0.0 | 0.57 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.2382 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 1197.15 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 : 1675944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675944 -10.213135 -10.213135 11.643055 -2.0014415 0.37298258 36.557624 -10.213135 0 1676000 -10.213667 -10.213667 2.5966073 0.32409878 4.4605955 3.0051276 -10.213667 0 1676100 -10.213679 -10.213679 0.0012017231 -0.038739057 -0.085119734 0.12746396 -10.213679 0 1676200 -10.213679 -10.213679 -0.0026169907 -0.0028850266 0.00035083673 -0.0053167823 -10.213679 0 1676300 -10.213679 -10.213679 0.0020557199 0.0007742945 0.0027770136 0.0026158517 -10.213679 0 1676400 -10.213679 -10.213679 0.00097321337 0.0031288262 0.0023130899 -0.0025222759 -10.213679 0 1676500 -10.213679 -10.213679 0.00014795553 0.00041727508 0.0001094926 -8.2901098e-05 -10.213679 0 1676600 -10.213679 -10.213679 1.1598793e-05 2.9039947e-05 5.6575547e-06 9.8877571e-08 -10.213679 0 1676655 -10.213679 -10.213679 -3.1930311e-09 -8.3088239e-07 8.8140535e-07 -6.0102047e-08 -10.213679 0 Loop time of 10.9392 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2131345825 -10.2136788946 -10.2136788946 Force two-norm initial, final = 0.0980257 5.94211e-09 Force max component initial, final = 0.095836 2.31157e-09 Final line search alpha, max atom move = 0.5 1.15578e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.55 Neigh | 0.045129 | 0.045129 | 0.045129 | 0.0 | 0.41 Comm | 0.062258 | 0.062258 | 0.062258 | 0.0 | 0.57 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Other | | 0.1602 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 1197.76 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 : 1676655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676655 -10.208907 -10.208907 9.7235684 -2.0643551 0.39489854 30.840162 -10.208907 0 1676700 -10.209283 -10.209283 0.2190121 -0.024886605 0.77411219 -0.09218928 -10.209283 0 1676800 -10.209297 -10.209297 -0.038815758 -0.017567913 -0.0078429938 -0.091036368 -10.209297 0 1676900 -10.209297 -10.209297 0.0035710199 0.066006579 0.050422601 -0.10571612 -10.209297 0 1677000 -10.209297 -10.209297 0.028066906 0.031583565 0.035689776 0.016927378 -10.209297 0 1677100 -10.209297 -10.209297 0.010221109 -0.0081520387 0.028352647 0.010462718 -10.209297 0 1677200 -10.209297 -10.209297 0.00066508104 0.00047088652 0.001301799 0.00022255763 -10.209297 0 1677300 -10.209297 -10.209297 0.00015903572 0.00020640794 1.377625e-05 0.00025692298 -10.209297 0 1677400 -10.209297 -10.209297 -4.5133261e-05 -8.3029835e-05 2.6307071e-05 -7.8677018e-05 -10.209297 0 1677500 -10.209297 -10.209297 8.0158234e-07 -1.6615835e-06 3.3549536e-06 7.1137694e-07 -10.209297 0 1677600 -10.209297 -10.209297 1.1085986e-07 4.6225932e-07 -2.2634828e-07 9.6668541e-08 -10.209297 0 1677700 -10.209297 -10.209297 1.5007926e-07 1.2390493e-07 8.6050055e-08 2.4028281e-07 -10.209297 0 1677712 -10.209297 -10.209297 6.177101e-11 7.5335211e-09 9.6120831e-09 -1.6960291e-08 -10.209297 0 Loop time of 16.2487 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2089067612 -10.2092971155 -10.2092971155 Force two-norm initial, final = 0.0827543 1.60974e-10 Force max component initial, final = 0.0808853 4.44822e-11 Final line search alpha, max atom move = 0.5 2.22411e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 97.69 Neigh | 0.044997 | 0.044997 | 0.044997 | 0.0 | 0.28 Comm | 0.091396 | 0.091396 | 0.091396 | 0.0 | 0.56 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.2382 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139034 ave 139034 max 139034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139034 Ave neighs/atom = 1198.57 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 : 1677712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677712 -10.205491 -10.205491 7.8525722 -1.8980918 0.34426887 25.11154 -10.205491 0 1677800 -10.20575 -10.20575 0.052881675 -0.43226442 0.22778258 0.36312686 -10.20575 0 1677900 -10.205752 -10.205752 -0.0013811924 -0.031672431 0.025666356 0.0018624978 -10.205752 0 1678000 -10.205752 -10.205752 0.068405126 0.098167029 0.080792618 0.026255729 -10.205752 0 1678100 -10.205752 -10.205752 -0.00032126333 0.00054744331 -0.00035899805 -0.0011522352 -10.205752 0 1678200 -10.205752 -10.205752 -7.0081175e-06 -2.8081262e-06 -4.2373621e-05 2.4157394e-05 -10.205752 0 1678300 -10.205752 -10.205752 3.31142e-07 3.1972381e-07 4.5615057e-07 2.1755162e-07 -10.205752 0 1678400 -10.205752 -10.205752 -2.3971733e-08 -2.7821918e-08 3.0701695e-09 -4.716345e-08 -10.205752 0 1678424 -10.205752 -10.205752 5.3370791e-11 -2.224718e-10 4.9500069e-10 -1.1241652e-10 -10.205752 0 Loop time of 10.9424 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2054905595 -10.2057522976 -10.2057522976 Force two-norm initial, final = 0.0674234 2.17486e-11 Force max component initial, final = 0.0658872 4.16795e-12 Final line search alpha, max atom move = 0.5 2.08398e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 97.72 Neigh | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.24 Comm | 0.061449 | 0.061449 | 0.061449 | 0.0 | 0.56 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.1609 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138896 ave 138896 max 138896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138896 Ave neighs/atom = 1197.38 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 : 1678424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678424 -10.202847 -10.202847 6.0501604 -1.6138547 0.27503452 19.489301 -10.202847 0 1678500 -10.203006 -10.203006 -0.13540347 -0.33188061 0.15365842 -0.22798823 -10.203006 0 1678600 -10.203007 -10.203007 -0.014225695 -0.01032843 -0.024215959 -0.0081326965 -10.203007 0 1678700 -10.203007 -10.203007 -0.025501749 -0.0031479491 -0.032814959 -0.040542338 -10.203007 0 1678800 -10.203007 -10.203007 0.056582072 0.021414217 0.021975162 0.12635684 -10.203007 0 1678900 -10.203007 -10.203007 0.0059910928 0.0032866083 0.0083004313 0.0063862387 -10.203007 0 1678954 -10.203007 -10.203007 -0.00031197434 4.779022e-05 -0.00057818146 -0.00040553179 -10.203007 0 Loop time of 8.14539 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2028467355 -10.2030068037 -10.2030068037 Force two-norm initial, final = 0.0523599 2.14839e-06 Force max component initial, final = 0.0511528 1.51789e-06 Final line search alpha, max atom move = 1 1.51789e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9559 | 7.9559 | 7.9559 | 0.0 | 97.67 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.28 Comm | 0.045919 | 0.045919 | 0.045919 | 0.0 | 0.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.01 Other | | 0.1198 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138807 ave 138807 max 138807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138807 Ave neighs/atom = 1196.61 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 : 1678954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678954 -10.20094 -10.20094 4.3178883 -1.2536964 0.18745797 14.019903 -10.20094 0 1679000 -10.201021 -10.201021 -0.27436012 -0.23891413 -0.50568294 -0.078483294 -10.201021 0 1679100 -10.201023 -10.201023 -0.067704965 -0.28080845 0.10504306 -0.027349508 -10.201023 0 1679200 -10.201024 -10.201024 0.15005957 0.17103838 0.21426191 0.064878423 -10.201024 0 1679300 -10.201024 -10.201024 -0.023021717 -0.016187866 -0.13858787 0.085710585 -10.201024 0 1679400 -10.201025 -10.201025 0.012163696 -0.0042545948 0.016690894 0.024054788 -10.201025 0 1679500 -10.201025 -10.201025 9.5305614e-05 0.0002750364 0.00018412801 -0.00017324756 -10.201025 0 1679600 -10.201025 -10.201025 -2.7510705e-07 -4.6820961e-07 1.0843389e-06 -1.4414504e-06 -10.201025 0 1679658 -10.201025 -10.201025 1.5408168e-08 1.5084218e-07 -1.1890019e-07 1.4282514e-08 -10.201025 0 Loop time of 10.8031 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2009398408 -10.2010245393 -10.2010245393 Force two-norm initial, final = 0.037693 7.68664e-10 Force max component initial, final = 0.0368073 3.96098e-10 Final line search alpha, max atom move = 0.5 1.98049e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 97.86 Neigh | 0.011403 | 0.011403 | 0.011403 | 0.0 | 0.11 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 0.55 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.159 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138871 ave 138871 max 138871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138871 Ave neighs/atom = 1197.16 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 : 1679658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679658 -10.199743 -10.199743 2.6852774 -0.81837775 0.11549759 8.7587124 -10.199743 0 1679700 -10.199775 -10.199775 -0.013505935 -0.28594546 0.15201975 0.093407899 -10.199775 0 1679800 -10.199777 -10.199777 -0.099841146 0.025823058 -0.22223863 -0.10310787 -10.199777 0 1679900 -10.199777 -10.199777 0.0050551911 0.026688492 -0.03369934 0.022176421 -10.199777 0 1680000 -10.199777 -10.199777 -0.0048314631 0.010327422 -0.020868542 -0.0039532694 -10.199777 0 1680100 -10.199777 -10.199777 0.0070268156 0.041427757 -0.036326977 0.015979666 -10.199777 0 1680200 -10.199777 -10.199777 2.3676193e-05 -0.0026210923 0.0016234475 0.0010686734 -10.199777 0 1680236 -10.199777 -10.199777 0.00089502277 0.0017171255 0.00074955584 0.00021838702 -10.199777 0 Loop time of 8.87162 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1997426492 -10.1997768676 -10.1997768676 Force two-norm initial, final = 0.0235659 5.36046e-06 Force max component initial, final = 0.0229992 4.50954e-06 Final line search alpha, max atom move = 1 4.50954e-06 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6792 | 8.6792 | 8.6792 | 0.0 | 97.83 Neigh | 0.011278 | 0.011278 | 0.011278 | 0.0 | 0.13 Comm | 0.049449 | 0.049449 | 0.049449 | 0.0 | 0.56 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.01 Other | | 0.1309 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 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 : 1680236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680236 -10.199238 -10.199238 1.1437384 -0.31563672 0.041808027 3.7050438 -10.199238 0 1680300 -10.199244 -10.199244 0.017608165 0.013999442 -0.023809344 0.062634396 -10.199244 0 1680400 -10.199244 -10.199244 -0.0037964618 0.0052597777 -0.0021992176 -0.014449946 -10.199244 0 1680500 -10.199245 -10.199245 -0.00028568486 -0.001543662 -0.0020898122 0.0027764196 -10.199245 0 1680548 -10.199245 -10.199245 -0.00052888586 -0.0006457782 -0.00035213956 -0.00058873981 -10.199245 0 Loop time of 4.7882 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1992375543 -10.1992445077 -10.1992445077 Force two-norm initial, final = 0.00998406 2.5761e-06 Force max component initial, final = 0.00973016 1.69603e-06 Final line search alpha, max atom move = 1 1.69603e-06 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6835 | 4.6835 | 4.6835 | 0.0 | 97.81 Neigh | 0.007539 | 0.007539 | 0.007539 | 0.0 | 0.16 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 0.56 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Other | | 0.06997 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 1196.55 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680548 -10.199418 -10.199418 -0.36481525 0.12001362 -0.033572555 -1.1808868 -10.199418 0 1680600 -10.199419 -10.199419 -0.010703703 0.022728105 -0.048960727 -0.0058784877 -10.199419 0 1680700 -10.199419 -10.199419 -0.0021529524 -0.0052832359 -0.0088198226 0.0076442012 -10.199419 0 1680800 -10.199419 -10.199419 0.00084917544 -0.00051922186 0.00066669671 0.0024000515 -10.199419 0 1680900 -10.199419 -10.199419 0.00034694921 0.00055554697 0.00011264679 0.00037265389 -10.199419 0 1681000 -10.199419 -10.199419 0.00050617437 0.00036317622 0.00029952703 0.00085581985 -10.199419 0 1681100 -10.199419 -10.199419 -4.4825439e-08 2.6429388e-06 3.0862152e-07 -3.0860366e-06 -10.199419 0 1681200 -10.199419 -10.199419 -9.4196706e-09 -1.1755893e-08 -1.1646173e-08 -4.8569458e-09 -10.199419 0 1681259 -10.199419 -10.199419 -1.5374172e-10 1.2843345e-10 -2.440256e-10 -3.45633e-10 -10.199419 0 Loop time of 10.8948 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1994176228 -10.1994191009 -10.1994191009 Force two-norm initial, final = 0.00325874 1.86239e-12 Force max component initial, final = 0.0031014 9.07746e-13 Final line search alpha, max atom move = 1 9.07746e-13 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059905 | 0.059905 | 0.059905 | 0.0 | 0.55 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.01 Other | | 0.1608 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138831 ave 138831 max 138831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138831 Ave neighs/atom = 1196.82 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681259 -10.200286 -10.200286 -1.8434506 0.55946357 -0.11168944 -5.9781258 -10.200286 0 1681300 -10.200303 -10.200303 0.047448695 0.054811567 0.059069729 0.02846479 -10.200303 0 1681400 -10.200303 -10.200303 0.019947293 0.02550369 0.016895332 0.017442856 -10.200303 0 1681500 -10.200303 -10.200303 0.0088137885 0.01063085 0.010755289 0.0050552265 -10.200303 0 1681600 -10.200303 -10.200303 0.0011552266 0.0012396959 0.0018175774 0.00040840663 -10.200303 0 1681646 -10.200303 -10.200303 0.00030195655 0.00054669849 0.0003784027 -1.9231543e-05 -10.200303 0 Loop time of 5.91589 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2002860806 -10.2003032617 -10.2003032617 Force two-norm initial, final = 0.0160916 1.87357e-06 Force max component initial, final = 0.0157003 1.43565e-06 Final line search alpha, max atom move = 1 1.43565e-06 Iterations, force evaluations = 387 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7922 | 5.7922 | 5.7922 | 0.0 | 97.91 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.06 Comm | 0.032721 | 0.032721 | 0.032721 | 0.0 | 0.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Other | | 0.08665 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 1196.4 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681646 -10.201857 -10.201857 -3.2883691 0.975184 -0.16929323 -10.670998 -10.201857 0 1681700 -10.201907 -10.201907 -0.089624687 -0.39060889 -0.1213635 0.24309833 -10.201907 0 1681800 -10.20191 -10.20191 -0.072319533 0.095456398 -0.10937099 -0.203044 -10.20191 0 1681900 -10.20191 -10.20191 -0.0065316225 0.029437583 -0.072437374 0.023404923 -10.20191 0 1682000 -10.20191 -10.20191 1.8303683e-06 1.9928223e-05 -1.1844177e-05 -2.5929405e-06 -10.20191 0 1682043 -10.20191 -10.20191 0.00057444354 0.00077761115 0.00033116404 0.00061455544 -10.20191 0 Loop time of 6.08554 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2018566431 -10.2019104825 -10.2019104825 Force two-norm initial, final = 0.0286967 2.81707e-06 Force max component initial, final = 0.0280226 2.0417e-06 Final line search alpha, max atom move = 1 2.0417e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9505 | 5.9505 | 5.9505 | 0.0 | 97.78 Neigh | 0.011235 | 0.011235 | 0.011235 | 0.0 | 0.18 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 0.56 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Other | | 0.08922 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138808 ave 138808 max 138808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138808 Ave neighs/atom = 1196.62 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682043 -10.204153 -10.204153 -4.7276862 1.3203261 -0.24226014 -15.261125 -10.204153 0 1682100 -10.20426 -10.20426 0.47821061 0.86886353 0.093320446 0.47244786 -10.20426 0 1682200 -10.204265 -10.204265 0.15800422 0.2111213 -0.003871088 0.26676244 -10.204265 0 1682300 -10.204265 -10.204265 -0.013034594 -0.046532625 -0.052958814 0.060387657 -10.204265 0 1682400 -10.204265 -10.204265 0.017276589 -0.035226051 0.011543186 0.075512632 -10.204265 0 1682500 -10.204265 -10.204265 -0.0030234605 0.002847799 -0.015157111 0.0032389303 -10.204265 0 1682600 -10.204265 -10.204265 0.0091055851 0.022600829 0.00020971047 0.0045062158 -10.204265 0 1682700 -10.204265 -10.204265 -0.0015196483 -0.0079053569 0.0032939831 5.2428893e-05 -10.204265 0 1682762 -10.204265 -10.204265 4.763232e-05 0.00015114801 -6.2253206e-05 5.4002154e-05 -10.204265 0 Loop time of 11.0627 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2041532172 -10.2042648813 -10.2042648813 Force two-norm initial, final = 0.0410185 9.34797e-07 Force max component initial, final = 0.0400702 3.96761e-07 Final line search alpha, max atom move = 0.5 1.98381e-07 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 97.76 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.20 Comm | 0.062074 | 0.062074 | 0.062074 | 0.0 | 0.56 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01 Other | | 0.1626 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138832 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 1196.83 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 : 1682762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682762 -10.207209 -10.207209 -6.16945 1.5665841 -0.29350241 -19.781432 -10.207209 0 1682800 -10.207387 -10.207387 0.60110596 0.8155402 0.32691845 0.66085924 -10.207387 0 1682900 -10.207397 -10.207397 -0.035894742 0.38127392 -0.55417372 0.065215578 -10.207397 0 1683000 -10.207399 -10.207399 -0.02662676 0.14092727 -0.24709535 0.026287795 -10.207399 0 1683100 -10.2074 -10.2074 0.11559719 0.21177768 0.064814888 0.070198988 -10.2074 0 1683200 -10.2074 -10.2074 0.0012457924 0.0069596918 0.0035412169 -0.0067635315 -10.2074 0 1683300 -10.2074 -10.2074 -0.00016930063 0.001225971 0.0015311774 -0.0032650503 -10.2074 0 1683400 -10.2074 -10.2074 -0.00017629968 -0.00038304853 -6.5022704e-06 -0.00013934824 -10.2074 0 1683468 -10.2074 -10.2074 2.3223145e-07 -3.9741977e-06 -3.2788586e-06 7.9497506e-06 -10.2074 0 Loop time of 10.8458 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2072086457 -10.2073997146 -10.2073997146 Force two-norm initial, final = 0.0531328 2.00081e-07 Force max component initial, final = 0.051927 4.2605e-08 Final line search alpha, max atom move = 0.5 2.13025e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 97.72 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 0.24 Comm | 0.061229 | 0.061229 | 0.061229 | 0.0 | 0.56 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.159 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 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 : 1683468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683468 -10.21106 -10.21106 -7.6310946 1.6691026 -0.33836172 -24.224025 -10.21106 0 1683500 -10.211328 -10.211328 -0.47809001 -0.8209079 -0.48642011 -0.12694202 -10.211328 0 1683600 -10.211352 -10.211352 0.42102852 0.54569096 0.21504217 0.50235243 -10.211352 0 1683700 -10.211353 -10.211353 0.0069658067 -0.023263757 0.013256296 0.030904881 -10.211353 0 1683800 -10.211353 -10.211353 -0.0019696852 -0.00052728054 0.0024333631 -0.0078151381 -10.211353 0 1683900 -10.211353 -10.211353 2.6791651e-05 -0.00016968434 0.00026354321 -1.3483913e-05 -10.211353 0 1684000 -10.211353 -10.211353 -2.8979764e-05 -4.0210397e-06 -2.0804531e-05 -6.2113722e-05 -10.211353 0 1684100 -10.211353 -10.211353 -2.3818935e-07 -4.5518751e-07 -2.6964825e-07 1.0267691e-08 -10.211353 0 1684200 -10.211353 -10.211353 -5.6624548e-08 7.2373154e-08 1.925134e-08 -2.6149814e-07 -10.211353 0 1684300 -10.211353 -10.211353 -3.5908441e-09 -1.4194908e-09 -5.0426422e-09 -4.3103994e-09 -10.211353 0 1684400 -10.211353 -10.211353 -3.1635584e-10 -2.1555615e-10 -6.6884336e-10 -6.4668016e-11 -10.211353 0 1684424 -10.211353 -10.211353 -4.9613222e-10 -7.1039964e-10 -4.7926292e-10 -2.9873409e-10 -10.211353 0 Loop time of 14.6063 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2110604978 -10.2113526395 -10.2113526395 Force two-norm initial, final = 0.0650132 2.43841e-12 Force max component initial, final = 0.0635699 1.86351e-12 Final line search alpha, max atom move = 1 1.86351e-12 Iterations, force evaluations = 956 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.272 | 14.272 | 14.272 | 0.0 | 97.71 Neigh | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.27 Comm | 0.081263 | 0.081263 | 0.081263 | 0.0 | 0.56 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.01 Other | | 0.2124 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14130 ave 14130 max 14130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684424 -10.215745 -10.215745 -9.0791587 1.6537729 -0.36325617 -28.527993 -10.215745 0 1684500 -10.216151 -10.216151 -0.76427491 -1.8192848 -0.63471598 0.16117603 -10.216151 0 1684600 -10.216158 -10.216158 0.0010204275 0.044304876 -0.04398395 0.0027403565 -10.216158 0 1684700 -10.216158 -10.216158 0.027377848 -0.0046411601 0.027877603 0.058897102 -10.216158 0 1684800 -10.216159 -10.216159 0.0011069188 0.0025534977 0.00036432648 0.00040293206 -10.216159 0 1684900 -10.216159 -10.216159 0.00014329417 0.00078228618 0.00091936114 -0.0012717648 -10.216159 0 1685000 -10.216159 -10.216159 -0.00049856999 -0.00048334399 -0.0006880886 -0.00032427738 -10.216159 0 1685100 -10.216159 -10.216159 0.00027038986 0.00043383524 0.00028396381 9.3370529e-05 -10.216159 0 1685133 -10.216159 -10.216159 1.9604374e-07 4.988739e-06 5.6459071e-06 -1.0046515e-05 -10.216159 0 Loop time of 10.9399 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2157446867 -10.216158587 -10.216158587 Force two-norm initial, final = 0.0765084 5.98327e-08 Force max component initial, final = 0.074837 2.6355e-08 Final line search alpha, max atom move = 0.5 1.31775e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 97.37 Neigh | 0.06353 | 0.06353 | 0.06353 | 0.0 | 0.58 Comm | 0.063262 | 0.063262 | 0.063262 | 0.0 | 0.58 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.01 Other | | 0.1598 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14421 ave 14421 max 14421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138870 ave 138870 max 138870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138870 Ave neighs/atom = 1197.16 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 : 1685133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685133 -10.221285 -10.221285 -10.473896 1.4345161 -0.31097984 -32.545225 -10.221285 0 1685200 -10.221822 -10.221822 0.11587733 1.2999927 -1.0426576 0.090296899 -10.221822 0 1685300 -10.221836 -10.221836 0.052319265 -0.0064767147 0.11794267 0.04549184 -10.221836 0 1685400 -10.221836 -10.221836 0.10331007 0.10387464 0.13322765 0.072827908 -10.221836 0 1685500 -10.221836 -10.221836 0.010787879 0.0074034656 0.0020437201 0.022916452 -10.221836 0 1685600 -10.221836 -10.221836 0.00039645461 -0.00020157784 0.00099491614 0.00039602554 -10.221836 0 1685700 -10.221836 -10.221836 3.1013763e-06 6.2121959e-06 4.6876668e-06 -1.5957336e-06 -10.221836 0 1685734 -10.221836 -10.221836 1.7835883e-06 1.4093716e-06 3.161848e-06 7.7954521e-07 -10.221836 0 Loop time of 9.27184 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.221285137 -10.2218364064 -10.2218364064 Force two-norm initial, final = 0.0872203 9.44052e-09 Force max component initial, final = 0.0853382 8.28717e-09 Final line search alpha, max atom move = 1 8.28717e-09 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0255 | 9.0255 | 9.0255 | 0.0 | 97.34 Neigh | 0.056027 | 0.056027 | 0.056027 | 0.0 | 0.60 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.58 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.01 Other | | 0.1356 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 1197.22 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 : 1685734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685734 -10.227669 -10.227669 -11.764497 1.0320149 -0.20406203 -36.121444 -10.227669 0 1685800 -10.228353 -10.228353 0.27154759 2.283484 -1.3413287 -0.12751253 -10.228353 0 1685900 -10.228363 -10.228363 0.0028052907 -0.091796663 -0.041979361 0.1421919 -10.228363 0 1686000 -10.228363 -10.228363 -0.14874476 -0.12240411 -0.10544231 -0.21838786 -10.228363 0 1686100 -10.228364 -10.228364 -0.016089055 0.020896321 -0.029861263 -0.039302225 -10.228364 0 1686200 -10.228364 -10.228364 -0.021663452 -0.039773168 0.00079045003 -0.026007638 -10.228364 0 1686300 -10.228364 -10.228364 0.035020393 0.039967258 0.031482298 0.033611624 -10.228364 0 1686400 -10.228364 -10.228364 -0.016061305 -0.017836572 -0.014348536 -0.015998808 -10.228364 0 1686500 -10.228364 -10.228364 0.00058036349 0.00055298383 0.00020637672 0.00098172991 -10.228364 0 1686600 -10.228364 -10.228364 2.5949036e-05 2.9240525e-05 3.4088982e-05 1.4517601e-05 -10.228364 0 1686695 -10.228364 -10.228364 1.6045389e-06 1.42357e-06 -3.1484043e-08 3.4215307e-06 -10.228364 0 Loop time of 14.8604 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 = -10.2276692239 -10.2283638173 -10.2283638173 Force two-norm initial, final = 0.0967487 9.93619e-09 Force max component initial, final = 0.0946687 8.96753e-09 Final line search alpha, max atom move = 1 8.96753e-09 Iterations, force evaluations = 961 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 97.61 Neigh | 0.052339 | 0.052339 | 0.052339 | 0.0 | 0.35 Comm | 0.084712 | 0.084712 | 0.084712 | 0.0 | 0.57 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.2176 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 1197.76 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 : 1686695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686695 -10.234813 -10.234813 -12.85719 0.24889815 0.027642819 -38.84811 -10.234813 0 1686700 -10.235355 -10.235355 1.0398332 6.6398962 8.1632687 -11.683665 -10.235355 0 1686800 -10.235616 -10.235616 -0.98302433 -3.5376358 -0.41488799 1.0034508 -10.235616 0 1686900 -10.235634 -10.235634 -0.41946572 -0.35473277 -1.1626221 0.2589577 -10.235634 0 1687000 -10.235635 -10.235635 0.059664881 0.13884905 0.16474403 -0.12459843 -10.235635 0 1687100 -10.235635 -10.235635 -0.00066047523 0.037910156 -0.01625939 -0.023632192 -10.235635 0 1687200 -10.235635 -10.235635 0.0030819334 0.020129952 -0.0035955251 -0.0072886263 -10.235635 0 1687300 -10.235635 -10.235635 0.0053731133 -0.0078840001 0.0095778886 0.014425451 -10.235635 0 1687400 -10.235635 -10.235635 -5.3527663e-06 9.9732949e-05 -3.25119e-05 -8.3279348e-05 -10.235635 0 1687500 -10.235635 -10.235635 0.0025286817 -0.00080686902 -0.0044207527 0.012813667 -10.235635 0 1687558 -10.235635 -10.235635 0.00033251582 0.00069994486 0.00088742263 -0.00058982002 -10.235635 0 Loop time of 13.3102 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.234812847 -10.2356353979 -10.2356353979 Force two-norm initial, final = 0.104016 3.83615e-06 Force max component initial, final = 0.101759 2.32333e-06 Final line search alpha, max atom move = 1 2.32333e-06 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.948 | 12.948 | 12.948 | 0.0 | 97.28 Neigh | 0.088252 | 0.088252 | 0.088252 | 0.0 | 0.66 Comm | 0.07781 | 0.07781 | 0.07781 | 0.0 | 0.58 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.1951 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138906 ave 138906 max 138906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138906 Ave neighs/atom = 1197.47 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 : 1687558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687558 -10.242502 -10.242502 -13.5125 -0.84964099 0.48557375 -40.173433 -10.242502 0 1687600 -10.243348 -10.243348 0.66954275 -2.4411478 0.3245633 4.1252127 -10.243348 0 1687700 -10.2434 -10.2434 -0.0079133805 -0.051799097 0.18472839 -0.15666944 -10.2434 0 1687800 -10.2434 -10.2434 -0.0043868131 0.026330376 -0.027206454 -0.012284361 -10.2434 0 1687900 -10.2434 -10.2434 -0.0085405684 -0.030145133 -0.0038588576 0.0083822849 -10.2434 0 1688000 -10.2434 -10.2434 0.0047225693 0.0046036524 0.0054882132 0.0040758423 -10.2434 0 1688100 -10.2434 -10.2434 0.0037887761 0.0034837292 0.0035437831 0.0043388159 -10.2434 0 1688162 -10.2434 -10.2434 -9.2980832e-06 -0.00014870989 -0.0001399405 0.00026075615 -10.2434 0 Loop time of 9.3113 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2425021135 -10.2434000663 -10.2434000663 Force two-norm initial, final = 0.107601 8.90555e-07 Force max component initial, final = 0.10517 6.8268e-07 Final line search alpha, max atom move = 1 6.8268e-07 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0606 | 9.0606 | 9.0606 | 0.0 | 97.31 Neigh | 0.059872 | 0.059872 | 0.059872 | 0.0 | 0.64 Comm | 0.05436 | 0.05436 | 0.05436 | 0.0 | 0.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Other | | 0.1356 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 1199.06 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 : 1688162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688162 -10.25031 -10.25031 -13.441059 -2.3666823 1.2479268 -39.204423 -10.25031 0 1688200 -10.251123 -10.251123 0.091758092 -0.13182925 0.69810423 -0.2910007 -10.251123 0 1688300 -10.251177 -10.251177 -0.42011465 -0.70101861 -0.57076248 0.011437134 -10.251177 0 1688400 -10.251179 -10.251179 -0.059291617 -0.18751493 0.069385362 -0.059745286 -10.251179 0 1688500 -10.25118 -10.25118 -0.025924532 0.013689941 -0.071467135 -0.019996402 -10.25118 0 1688600 -10.25118 -10.25118 0.0065102951 -0.0029429146 -0.0026413879 0.025115188 -10.25118 0 1688700 -10.25118 -10.25118 -0.011947411 -0.012195958 -0.01136985 -0.012276424 -10.25118 0 1688800 -10.25118 -10.25118 0.00027682 0.00059064288 0.0006816726 -0.00044185549 -10.25118 0 1688900 -10.25118 -10.25118 6.3886932e-06 7.1721021e-06 -1.5115069e-05 2.7109047e-05 -10.25118 0 1689000 -10.25118 -10.25118 1.2806963e-05 -1.4447067e-05 4.7515496e-05 5.3524614e-06 -10.25118 0 1689100 -10.25118 -10.25118 5.8774343e-06 9.3550608e-06 3.3483439e-06 4.9288981e-06 -10.25118 0 1689114 -10.25118 -10.25118 7.7757413e-07 -1.1367318e-06 5.10353e-06 -1.6340759e-06 -10.25118 0 Loop time of 14.6729 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 = -10.2503097619 -10.2511798795 -10.2511798795 Force two-norm initial, final = 0.105224 1.71829e-08 Force max component initial, final = 0.102573 1.33455e-08 Final line search alpha, max atom move = 1 1.33455e-08 Iterations, force evaluations = 952 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 97.55 Neigh | 0.059851 | 0.059851 | 0.059851 | 0.0 | 0.41 Comm | 0.083636 | 0.083636 | 0.083636 | 0.0 | 0.57 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.2151 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139216 ave 139216 max 139216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139216 Ave neighs/atom = 1200.14 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 : 1689114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689114 -10.257526 -10.257526 -12.201475 -4.1254686 2.4212032 -34.900159 -10.257526 0 1689200 -10.258193 -10.258193 0.97998588 0.82827027 1.2230783 0.88860911 -10.258193 0 1689300 -10.258205 -10.258205 0.21139518 0.2970036 -0.028476984 0.36565894 -10.258205 0 1689400 -10.25821 -10.25821 0.22592192 0.54607352 -0.19041607 0.32210831 -10.25821 0 1689500 -10.258222 -10.258222 0.33060045 0.36151151 0.4258172 0.20447263 -10.258222 0 1689600 -10.258223 -10.258223 0.0055785015 0.033856531 0.03007784 -0.047198867 -10.258223 0 1689700 -10.258223 -10.258223 0.0080857491 0.0090061351 0.0071335968 0.0081175155 -10.258223 0 1689800 -10.258223 -10.258223 0.00027788286 2.6283965e-05 0.0024240084 -0.0016166438 -10.258223 0 1689900 -10.258223 -10.258223 -1.0335894e-05 -0.00035246885 -0.00050203298 0.00082349414 -10.258223 0 1690000 -10.258223 -10.258223 3.5168764e-05 3.5064915e-05 4.5010083e-05 2.5431295e-05 -10.258223 0 1690100 -10.258223 -10.258223 3.7770402e-10 1.5046124e-07 5.1430768e-08 -2.0075889e-07 -10.258223 0 Loop time of 15.199 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2575258013 -10.2582232161 -10.2582232161 Force two-norm initial, final = 0.0943231 1.68496e-09 Force max component initial, final = 0.0912603 5.25017e-10 Final line search alpha, max atom move = 1 5.25017e-10 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.852 | 14.852 | 14.852 | 0.0 | 97.72 Neigh | 0.037453 | 0.037453 | 0.037453 | 0.0 | 0.25 Comm | 0.085248 | 0.085248 | 0.085248 | 0.0 | 0.56 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.01 Other | | 0.2227 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139325 ave 139325 max 139325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139325 Ave neighs/atom = 1201.08 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 : 1690100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690100 -10.263189 -10.263189 -9.4809076 -5.9562762 4.0600184 -26.546465 -10.263189 0 1690200 -10.263593 -10.263593 0.88607267 0.35883782 0.94696183 1.3524184 -10.263593 0 1690300 -10.263594 -10.263594 -0.0039426136 0.019895985 -0.018121877 -0.013601949 -10.263594 0 1690400 -10.263594 -10.263594 -0.0068597124 0.0081374993 -0.014291936 -0.0144247 -10.263594 0 1690500 -10.263594 -10.263594 0.0010673708 0.00074885631 0.00080054401 0.0016527122 -10.263594 0 1690600 -10.263594 -10.263594 0.0001331802 -5.4849405e-05 0.00072043544 -0.00026604545 -10.263594 0 1690700 -10.263594 -10.263594 3.046655e-06 -5.4922027e-06 2.3428099e-06 1.2289358e-05 -10.263594 0 1690800 -10.263594 -10.263594 -4.2729545e-08 5.7456474e-08 2.5022389e-07 -4.35869e-07 -10.263594 0 Loop time of 10.7813 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2631889056 -10.2635936249 -10.2635936249 Force two-norm initial, final = 0.0735953 1.62672e-09 Force max component initial, final = 0.0693828 1.1393e-09 Final line search alpha, max atom move = 1 1.1393e-09 Iterations, force evaluations = 700 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 97.67 Neigh | 0.032327 | 0.032327 | 0.032327 | 0.0 | 0.30 Comm | 0.060871 | 0.060871 | 0.060871 | 0.0 | 0.56 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.01 Other | | 0.1575 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139500 ave 139500 max 139500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139500 Ave neighs/atom = 1202.59 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690800 -10.26637 -10.26637 -5.301992 -7.4504269 5.9628073 -14.418356 -10.26637 0 1690900 -10.266494 -10.266494 0.053347724 0.029797185 0.02859348 0.10165251 -10.266494 0 1691000 -10.266495 -10.266495 -0.01306197 -0.029299193 -0.034351641 0.024464923 -10.266495 0 1691100 -10.266495 -10.266495 0.12883379 0.19610282 0.19837926 -0.0079807213 -10.266495 0 1691200 -10.266495 -10.266495 -0.01369581 -0.012489521 -0.017863184 -0.010734723 -10.266495 0 1691300 -10.266495 -10.266495 0.0020940463 0.001669927 0.0011352145 0.0034769974 -10.266495 0 1691400 -10.266495 -10.266495 -0.0024876816 -0.0046483196 0.0014343452 -0.0042490703 -10.266495 0 1691500 -10.266495 -10.266495 0.00021865715 -0.00087851367 0.00018856799 0.0013459171 -10.266495 0 1691600 -10.266495 -10.266495 0.00044980544 0.00090397538 0.0002466263 0.00019881464 -10.266495 0 1691617 -10.266495 -10.266495 -4.1522207e-05 -5.1159355e-05 3.3336373e-05 -0.00010674364 -10.266495 0 Loop time of 12.5467 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 = -10.2663698112 -10.2664953555 -10.2664953555 Force two-norm initial, final = 0.0460396 3.37271e-07 Force max component initial, final = 0.0376711 2.78904e-07 Final line search alpha, max atom move = 1 2.78904e-07 Iterations, force evaluations = 817 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.274 | 12.274 | 12.274 | 0.0 | 97.82 Neigh | 0.01871 | 0.01871 | 0.01871 | 0.0 | 0.15 Comm | 0.069619 | 0.069619 | 0.069619 | 0.0 | 0.55 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.1836 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14395 ave 14395 max 14395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 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 : 1691617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691617 -10.266686 -10.266686 -0.45511977 -8.2912476 7.6818307 -0.75594243 -10.266686 0 1691700 -10.266697 -10.266697 0.034982954 0.036770374 0.10877998 -0.040601495 -10.266697 0 1691800 -10.266697 -10.266697 0.058671526 0.065456198 0.064643574 0.045914806 -10.266697 0 1691900 -10.266698 -10.266698 -0.013417641 -0.0049037878 0.01115676 -0.046505896 -10.266698 0 1692000 -10.266698 -10.266698 0.0028961555 0.0031934922 0.003445513 0.0020494614 -10.266698 0 1692100 -10.266698 -10.266698 0.0045965847 0.0022474886 0.0063449513 0.0051973141 -10.266698 0 1692200 -10.266698 -10.266698 0.00012622526 -3.1966204e-08 0.00023128491 0.00014742284 -10.266698 0 1692300 -10.266698 -10.266698 5.7240885e-06 4.1173064e-06 -4.9657194e-06 1.8020679e-05 -10.266698 0 1692333 -10.266698 -10.266698 -1.4516522e-06 -1.3887808e-06 -1.8084063e-06 -1.1577694e-06 -10.266698 0 Loop time of 10.9882 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2666855357 -10.2666976207 -10.2666976207 Force two-norm initial, final = 0.029683 9.38003e-09 Force max component initial, final = 0.0216587 4.72299e-09 Final line search alpha, max atom move = 0.5 2.36149e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 97.95 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.03 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.55 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.01 Other | | 0.1604 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139520 ave 139520 max 139520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139520 Ave neighs/atom = 1202.76 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 : 1692333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692333 -10.264585 -10.264585 3.8748472 -8.2995593 8.7183985 11.205702 -10.264585 0 1692400 -10.264652 -10.264652 0.21339214 0.70686706 -0.28516265 0.21847201 -10.264652 0 1692500 -10.264656 -10.264656 0.092178567 -0.12334028 0.41448173 -0.014605744 -10.264656 0 1692600 -10.264657 -10.264657 0.017559005 -0.13355649 0.13765866 0.048574849 -10.264657 0 1692700 -10.264657 -10.264657 0.081889555 0.1181385 0.062353167 0.065176994 -10.264657 0 1692800 -10.264657 -10.264657 0.0029091981 0.017752523 -0.016191405 0.0071664762 -10.264657 0 1692900 -10.264657 -10.264657 -0.024988896 -0.052269432 -0.016222617 -0.0064746379 -10.264657 0 1693000 -10.264657 -10.264657 0.00022889458 0.0006123387 0.0003923569 -0.00031801187 -10.264657 0 1693055 -10.264657 -10.264657 1.4509691e-06 3.6739156e-05 -1.3828561e-05 -1.8557687e-05 -10.264657 0 Loop time of 11.1339 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2645850298 -10.2646573714 -10.2646573714 Force two-norm initial, final = 0.0435166 3.63046e-07 Force max component initial, final = 0.0292714 9.6004e-08 Final line search alpha, max atom move = 0.5 4.8002e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 97.88 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 0.10 Comm | 0.061327 | 0.061327 | 0.061327 | 0.0 | 0.55 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.1625 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14408 ave 14408 max 14408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139470 ave 139470 max 139470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139470 Ave neighs/atom = 1202.33 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693055 -10.267763 -10.267763 -5.8956594 -1.0927873 -0.41773878 -16.176452 -10.267763 0 1693100 -10.267901 -10.267901 0.21418365 1.2074951 -0.28221686 -0.28272731 -10.267901 0 1693200 -10.267908 -10.267908 -0.11864418 -0.029678287 0.062957094 -0.38921136 -10.267908 0 1693300 -10.267908 -10.267908 -0.0041712599 0.04578911 -0.074897038 0.016594148 -10.267908 0 1693400 -10.267908 -10.267908 0.0067196109 -0.00022299385 0.0068223296 0.013559497 -10.267908 0 1693500 -10.267908 -10.267908 -0.0040363377 -0.0030032136 0.0030913399 -0.012197139 -10.267908 0 1693600 -10.267908 -10.267908 -0.000851789 0.0011780596 -0.0037193397 -1.4086896e-05 -10.267908 0 1693700 -10.267908 -10.267908 -0.00056675508 -0.0012500734 -0.00058571374 0.00013552187 -10.267908 0 1693800 -10.267908 -10.267908 1.8669706e-05 -7.9646536e-06 7.4867785e-05 -1.0894012e-05 -10.267908 0 1693900 -10.267908 -10.267908 -6.7703639e-06 -2.8311012e-05 -2.9947613e-07 8.299396e-06 -10.267908 0 1694000 -10.267908 -10.267908 -3.7219758e-08 -7.529829e-08 5.5647551e-08 -9.2008534e-08 -10.267908 0 1694100 -10.267908 -10.267908 4.623719e-09 -6.764207e-10 7.1586728e-09 7.388905e-09 -10.267908 0 1694111 -10.267908 -10.267908 -9.1293119e-11 -1.8126419e-09 -1.2833534e-11 1.5515961e-09 -10.267908 0 Loop time of 16.3176 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2677625743 -10.2679083749 -10.2679083749 Force two-norm initial, final = 0.0434602 7.3623e-12 Force max component initial, final = 0.0422612 4.73452e-12 Final line search alpha, max atom move = 0.5 2.36726e-12 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.967 | 15.967 | 15.967 | 0.0 | 97.85 Neigh | 0.026114 | 0.026114 | 0.026114 | 0.0 | 0.16 Comm | 0.088729 | 0.088729 | 0.088729 | 0.0 | 0.54 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.2348 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139486 ave 139486 max 139486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139486 Ave neighs/atom = 1202.47 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 : 1694111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694111 -10.264795 -10.264795 5.8111747 -8.4881487 9.740948 16.180725 -10.264795 0 1694200 -10.264929 -10.264929 -0.3032627 -0.18534509 -0.28467082 -0.43977218 -10.264929 0 1694300 -10.264932 -10.264932 -0.010599296 -0.047247301 -0.015150202 0.030599614 -10.264932 0 1694400 -10.264932 -10.264932 0.027504003 0.088043726 0.06213468 -0.067666395 -10.264932 0 1694500 -10.264932 -10.264932 -0.0078320738 -0.039170958 -0.014361992 0.030036728 -10.264932 0 1694586 -10.264932 -10.264932 -0.0007346239 -0.00015290303 -0.001488684 -0.00056228468 -10.264932 0 Loop time of 7.32555 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2647948297 -10.2649321222 -10.2649321222 Force two-norm initial, final = 0.0549642 5.90068e-06 Force max component initial, final = 0.0422637 3.88846e-06 Final line search alpha, max atom move = 1 3.88846e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1728 | 7.1728 | 7.1728 | 0.0 | 97.91 Neigh | 0.0074849 | 0.0074849 | 0.0074849 | 0.0 | 0.10 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 0.54 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.01 Other | | 0.1052 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139694 ave 139694 max 139694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139694 Ave neighs/atom = 1204.26 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694586 -10.260986 -10.260986 7.458815 -7.3920961 9.1582741 20.610267 -10.260986 0 1694600 -10.261156 -10.261156 -0.78146793 1.5137463 -3.2414458 -0.61670438 -10.261156 0 1694700 -10.261196 -10.261196 0.016401319 0.096861721 -0.027763444 -0.019894319 -10.261196 0 1694800 -10.261196 -10.261196 0.015068984 0.01930179 -0.0024239458 0.028329107 -10.261196 0 1694900 -10.261196 -10.261196 -0.0035967602 -0.0096012278 -0.011146058 0.0099570055 -10.261196 0 1695000 -10.261196 -10.261196 0.0033350079 -0.0046419134 0.010319688 0.0043272492 -10.261196 0 1695100 -10.261196 -10.261196 0.00046053845 0.00030574663 0.00060847544 0.00046739326 -10.261196 0 1695200 -10.261196 -10.261196 9.1713596e-07 1.2404806e-06 3.3783314e-07 1.1730942e-06 -10.261196 0 1695292 -10.261196 -10.261196 2.3611588e-09 3.5393252e-09 2.4672679e-09 1.0768833e-09 -10.261196 0 Loop time of 10.9198 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2609864729 -10.2611964397 -10.2611964397 Force two-norm initial, final = 0.063215 2.78622e-10 Force max component initial, final = 0.0538436 6.88357e-11 Final line search alpha, max atom move = 0.5 3.44178e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 97.84 Neigh | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.17 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 0.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.157 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139634 ave 139634 max 139634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139634 Ave neighs/atom = 1203.74 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 : 1695292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695292 -10.257175 -10.257175 7.6780257 -6.1285246 7.9770893 21.185512 -10.257175 0 1695300 -10.257323 -10.257323 -0.88953047 -0.4549767 -1.1074544 -1.1061603 -10.257323 0 1695400 -10.257392 -10.257392 0.071056509 0.02446539 0.035973787 0.15273035 -10.257392 0 1695500 -10.257392 -10.257392 0.00032292115 0.033236506 -0.038223114 0.0059553717 -10.257392 0 1695600 -10.257392 -10.257392 -0.014157807 0.0011097038 -0.018712193 -0.02487093 -10.257392 0 1695700 -10.257392 -10.257392 8.8912573e-05 0.00021266195 -0.00025980446 0.00031388023 -10.257392 0 1695736 -10.257392 -10.257392 -3.0364057e-05 0.00038721311 -0.0011484633 0.00067015807 -10.257392 0 Loop time of 6.85087 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2571746485 -10.2573918434 -10.2573918434 Force two-norm initial, final = 0.0625584 3.6726e-06 Force max component initial, final = 0.0553598 3.00155e-06 Final line search alpha, max atom move = 1 3.00155e-06 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6998 | 6.6998 | 6.6998 | 0.0 | 97.79 Neigh | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.22 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 0.55 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Other | | 0.09822 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139618 ave 139618 max 139618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139618 Ave neighs/atom = 1203.6 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 : 1695736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695736 -10.253797 -10.253797 6.9662417 -4.8026624 6.5199191 19.181468 -10.253797 0 1695800 -10.253966 -10.253966 0.23200831 0.04336008 0.40267603 0.24998883 -10.253966 0 1695900 -10.253971 -10.253971 -0.070276397 0.15074082 -0.47904615 0.11747614 -10.253971 0 1696000 -10.253972 -10.253972 -0.18778257 -0.2219088 -0.3398701 -0.0015688205 -10.253972 0 1696100 -10.253973 -10.253973 0.010015529 0.0099744061 0.021124155 -0.0010519746 -10.253973 0 1696200 -10.253973 -10.253973 -0.010260485 -0.02035563 -0.0045596361 -0.0058661899 -10.253973 0 1696300 -10.253973 -10.253973 -0.0034657104 -0.00035395048 -0.004226741 -0.0058164398 -10.253973 0 1696400 -10.253973 -10.253973 -2.3616068e-06 8.1253479e-06 -2.4114044e-06 -1.2798764e-05 -10.253973 0 1696500 -10.253973 -10.253973 3.8123928e-05 5.584627e-05 1.8648268e-05 3.9877246e-05 -10.253973 0 1696600 -10.253973 -10.253973 -1.8174024e-06 -2.219953e-06 -1.4562418e-06 -1.7760125e-06 -10.253973 0 1696700 -10.253973 -10.253973 -1.3423003e-08 -2.333664e-07 2.2133332e-07 -2.823593e-08 -10.253973 0 1696800 -10.253973 -10.253973 8.2288327e-09 2.1770549e-08 -2.0724322e-09 4.9883809e-09 -10.253973 0 1696812 -10.253973 -10.253973 -4.0536097e-11 -4.9971026e-11 -7.6139018e-11 4.5017538e-12 -10.253973 0 Loop time of 16.624 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2537966158 -10.2539727667 -10.2539727667 Force two-norm initial, final = 0.055577 3.81334e-12 Force max component initial, final = 0.0501358 7.42564e-13 Final line search alpha, max atom move = 0.5 3.71282e-13 Iterations, force evaluations = 1076 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.265 | 16.265 | 16.265 | 0.0 | 97.84 Neigh | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.16 Comm | 0.090756 | 0.090756 | 0.090756 | 0.0 | 0.55 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.01 Other | | 0.2397 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139532 ave 139532 max 139532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139532 Ave neighs/atom = 1202.86 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 : 1696812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696812 -10.251088 -10.251088 5.6193295 -3.6085458 4.9522762 15.514258 -10.251088 0 1696900 -10.251202 -10.251202 -0.10803186 -0.18902466 0.040633183 -0.17570411 -10.251202 0 1697000 -10.251203 -10.251203 0.028040662 0.068170385 -0.19506878 0.21102038 -10.251203 0 1697100 -10.251204 -10.251204 0.019765281 0.068082423 0.043946358 -0.052732938 -10.251204 0 1697200 -10.251204 -10.251204 -0.020560302 -0.068190402 0.082091827 -0.075582331 -10.251204 0 1697300 -10.251204 -10.251204 -0.014447793 -0.10345644 0.055902059 0.0042109983 -10.251204 0 1697400 -10.251204 -10.251204 0.012641041 0.008203321 0.029298568 0.00042123324 -10.251204 0 1697500 -10.251204 -10.251204 -0.0061829018 -0.0087333783 -0.0033871749 -0.0064281521 -10.251204 0 1697600 -10.251204 -10.251204 -0.00069751491 -0.0015516084 -0.0019158676 0.0013749312 -10.251204 0 1697700 -10.251204 -10.251204 -7.6341558e-05 0.00020326732 -0.00012409553 -0.00030819646 -10.251204 0 1697800 -10.251204 -10.251204 -0.00098865529 -0.00054750051 -0.0013003994 -0.0011180659 -10.251204 0 1697900 -10.251204 -10.251204 -4.0960092e-05 -0.001185638 0.00026090198 0.00080185572 -10.251204 0 1698000 -10.251204 -10.251204 -2.8403778e-06 -4.1369266e-05 -3.8451829e-05 7.1299961e-05 -10.251204 0 1698100 -10.251204 -10.251204 8.4774526e-07 1.3767592e-07 -2.3258525e-06 4.7314124e-06 -10.251204 0 1698200 -10.251204 -10.251204 1.3336853e-07 3.0974812e-07 -3.9754335e-07 4.8790081e-07 -10.251204 0 1698300 -10.251204 -10.251204 1.8687395e-07 1.7938431e-07 1.9916055e-07 1.8207697e-07 -10.251204 0 1698309 -10.251204 -10.251204 -6.7211065e-09 -5.2277099e-08 -2.7999283e-08 6.0113063e-08 -10.251204 0 Loop time of 23.0246 on 1 procs for 1497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2510882302 -10.2512043164 -10.2512043164 Force two-norm initial, final = 0.044548 2.30931e-10 Force max component initial, final = 0.0405601 1.57154e-10 Final line search alpha, max atom move = 1 1.57154e-10 Iterations, force evaluations = 1497 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 97.89 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.11 Comm | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.54 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.01 Other | | 0.3323 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139516 ave 139516 max 139516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139516 Ave neighs/atom = 1202.72 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 : 1698309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698309 -10.249169 -10.249169 4.0012744 -2.4452428 3.381177 11.067889 -10.249169 0 1698400 -10.249229 -10.249229 -0.011811956 -0.048602279 0.023842918 -0.010676509 -10.249229 0 1698500 -10.249229 -10.249229 0.020770212 -0.011585013 0.06950797 0.0043876791 -10.249229 0 1698600 -10.249229 -10.249229 0.0081562511 0.0089785294 0.017270403 -0.0017801791 -10.249229 0 1698700 -10.249229 -10.249229 0.0064805903 0.012202458 0.0091723956 -0.0019330831 -10.249229 0 1698800 -10.249229 -10.249229 0.00064112958 0.0025337449 0.00057677389 -0.0011871301 -10.249229 0 1698900 -10.249229 -10.249229 0.00011520685 4.6349942e-05 -9.183785e-05 0.00039110845 -10.249229 0 1699000 -10.249229 -10.249229 1.1476421e-05 5.6164994e-07 -9.4062828e-06 4.3273895e-05 -10.249229 0 1699015 -10.249229 -10.249229 -2.4744546e-08 -2.7383997e-07 3.7067866e-07 -1.7107232e-07 -10.249229 0 Loop time of 10.8815 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.249169352 -10.2492291144 -10.2492291144 Force two-norm initial, final = 0.0315994 4.19533e-08 Force max component initial, final = 0.0289413 8.75339e-09 Final line search alpha, max atom move = 0.5 4.3767e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.83 Neigh | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.17 Comm | 0.059686 | 0.059686 | 0.059686 | 0.0 | 0.55 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1569 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139443 ave 139443 max 139443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139443 Ave neighs/atom = 1202.09 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 : 1699015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699015 -10.248097 -10.248097 2.2450266 -1.3048343 1.8586683 6.1812458 -10.248097 0 1699100 -10.248117 -10.248117 0.063794651 0.15099027 -0.084939368 0.12533305 -10.248117 0 1699200 -10.248117 -10.248117 0.0021133666 -0.016840262 0.020576112 0.0026042491 -10.248117 0 1699300 -10.248117 -10.248117 -0.0029666343 0.0050763734 -0.0080308977 -0.0059453785 -10.248117 0 1699400 -10.248117 -10.248117 1.5639556e-06 -0.000112707 0.0016431595 -0.0015257606 -10.248117 0 1699500 -10.248117 -10.248117 -0.00057665948 0.00031426734 -0.00045071246 -0.0015935333 -10.248117 0 1699578 -10.248117 -10.248117 -0.0001974759 4.6996738e-05 -0.00012696134 -0.00051246309 -10.248117 0 Loop time of 8.6526 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2480971525 -10.2481167342 -10.2481167342 Force two-norm initial, final = 0.01761 1.44983e-06 Force max component initial, final = 0.0161656 1.34021e-06 Final line search alpha, max atom move = 1 1.34021e-06 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4723 | 8.4723 | 8.4723 | 0.0 | 97.92 Neigh | 0.0075603 | 0.0075603 | 0.0075603 | 0.0 | 0.09 Comm | 0.047019 | 0.047019 | 0.047019 | 0.0 | 0.54 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Other | | 0.1251 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139454 ave 139454 max 139454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139454 Ave neighs/atom = 1202.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699578 -10.247895 -10.247895 0.46419338 -0.2460686 0.37922842 1.2594203 -10.247895 0 1699600 -10.247897 -10.247897 -0.044911714 0.18293206 -0.093982776 -0.22368443 -10.247897 0 1699700 -10.247897 -10.247897 0.048419946 -0.015311978 0.12944089 0.031130922 -10.247897 0 1699800 -10.247897 -10.247897 -0.013897398 -0.00573075 -0.025097573 -0.010863871 -10.247897 0 1699900 -10.247897 -10.247897 0.00037016306 -0.0012219674 0.0025414124 -0.00020895582 -10.247897 0 1700000 -10.247897 -10.247897 2.0967442e-05 -2.0693546e-05 -6.0673932e-05 0.00014426981 -10.247897 0 1700100 -10.247897 -10.247897 4.6521232e-05 0.00010558954 -9.2330672e-06 4.3207221e-05 -10.247897 0 1700200 -10.247897 -10.247897 2.5833788e-05 0.00010405763 6.6007264e-05 -9.256353e-05 -10.247897 0 1700284 -10.247897 -10.247897 -7.3070349e-09 2.2060164e-07 -6.872074e-08 -1.7380201e-07 -10.247897 0 Loop time of 10.8553 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2478950411 -10.2478967379 -10.2478967379 Force two-norm initial, final = 0.00366111 2.35369e-08 Force max component initial, final = 0.00329398 5.29862e-09 Final line search alpha, max atom move = 0.5 2.64931e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05825 | 0.05825 | 0.05825 | 0.0 | 0.54 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.01 Other | | 0.1566 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139409 ave 139409 max 139409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139409 Ave neighs/atom = 1201.8 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700284 -10.248567 -10.248567 -1.3120034 0.79235837 -1.0680151 -3.6603535 -10.248567 0 1700300 -10.248573 -10.248573 0.31102504 0.080362431 0.34531416 0.50739852 -10.248573 0 1700400 -10.248574 -10.248574 0.0038562758 -0.0014850512 0.013862409 -0.00080852997 -10.248574 0 1700500 -10.248574 -10.248574 -3.804898e-06 -0.0028159572 0.001654616 0.0011499264 -10.248574 0 1700600 -10.248574 -10.248574 -3.8967445e-05 -5.0346737e-05 -1.8132619e-05 -4.842298e-05 -10.248574 0 1700639 -10.248574 -10.248574 -8.1673866e-08 -1.7427666e-06 2.4912697e-06 -9.935247e-07 -10.248574 0 Loop time of 5.47247 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2485665088 -10.2485741864 -10.2485741864 Force two-norm initial, final = 0.010432 1.15483e-07 Force max component initial, final = 0.00957372 2.73734e-08 Final line search alpha, max atom move = 0.5 1.36867e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3596 | 5.3596 | 5.3596 | 0.0 | 97.94 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.07 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 0.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Other | | 0.07889 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139513 ave 139513 max 139513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139513 Ave neighs/atom = 1202.7 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700639 -10.250097 -10.250097 -2.9668264 1.844667 -2.4486473 -8.2964989 -10.250097 0 1700700 -10.250132 -10.250132 0.21133639 0.1247328 0.32345976 0.18581662 -10.250132 0 1700800 -10.250133 -10.250133 0.0060841843 -0.036899645 0.036112315 0.019039882 -10.250133 0 1700900 -10.250133 -10.250133 -0.014311343 -0.024576453 -0.0029802506 -0.015377327 -10.250133 0 1701000 -10.250133 -10.250133 0.0004713216 -0.00029291664 -0.0027426726 0.004449554 -10.250133 0 1701100 -10.250133 -10.250133 0.0049472634 0.0080579242 0.0033438219 0.0034400441 -10.250133 0 1701200 -10.250133 -10.250133 -0.00015451482 0.00031908481 -0.00024093423 -0.00054169504 -10.250133 0 1701300 -10.250133 -10.250133 -0.00045377979 -0.00072957046 -0.00049417733 -0.00013759157 -10.250133 0 1701310 -10.250133 -10.250133 0.00026453139 0.00029120939 7.1661976e-05 0.00043072281 -10.250133 0 Loop time of 10.3297 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2500966125 -10.2501328205 -10.2501328205 Force two-norm initial, final = 0.0236376 1.37535e-06 Force max component initial, final = 0.0216986 1.12652e-06 Final line search alpha, max atom move = 1 1.12652e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 97.82 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 0.18 Comm | 0.056739 | 0.056739 | 0.056739 | 0.0 | 0.55 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1489 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139474 ave 139474 max 139474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139474 Ave neighs/atom = 1202.36 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 : 1701310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701310 -10.252443 -10.252443 -4.4956566 2.8807898 -3.837257 -12.530503 -10.252443 0 1701400 -10.252524 -10.252524 -0.075919597 -0.13334188 -0.10420814 0.0097912254 -10.252524 0 1701500 -10.252525 -10.252525 -0.050465909 0.0047791509 0.013009298 -0.16918618 -10.252525 0 1701600 -10.252526 -10.252526 -0.07598714 0.080239702 -0.1500328 -0.15816832 -10.252526 0 1701700 -10.252526 -10.252526 0.045972028 0.12436662 0.019860953 -0.0063114879 -10.252526 0 1701800 -10.252526 -10.252526 0.0010680248 0.001137544 0.00081229186 0.0012542384 -10.252526 0 1701900 -10.252526 -10.252526 -0.0004826871 0.00044366481 -0.00087089563 -0.0010208305 -10.252526 0 1702000 -10.252526 -10.252526 -0.00026892733 -0.0001269498 -0.00029633811 -0.00038349408 -10.252526 0 1702027 -10.252526 -10.252526 1.7874477e-07 8.3790821e-08 5.1485504e-07 -6.2411559e-08 -10.252526 0 Loop time of 11.0201 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2524433251 -10.2525262233 -10.2525262233 Force two-norm initial, final = 0.0358416 2.21353e-08 Force max component initial, final = 0.0327685 3.92125e-09 Final line search alpha, max atom move = 0.5 1.96062e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.781 | 10.781 | 10.781 | 0.0 | 97.83 Neigh | 0.018746 | 0.018746 | 0.018746 | 0.0 | 0.17 Comm | 0.060428 | 0.060428 | 0.060428 | 0.0 | 0.55 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1591 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139504 ave 139504 max 139504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139504 Ave neighs/atom = 1202.62 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 : 1702027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702027 -10.255514 -10.255514 -5.7956211 3.8858253 -5.1946975 -16.077991 -10.255514 0 1702100 -10.255648 -10.255648 0.016267503 0.30050865 -0.030372568 -0.22133358 -10.255648 0 1702200 -10.255651 -10.255651 0.20191791 0.40518617 -0.075211919 0.27577947 -10.255651 0 1702300 -10.255652 -10.255652 -0.11237774 -0.10999705 -0.22037418 -0.0067619938 -10.255652 0 1702400 -10.255652 -10.255652 0.055672435 0.05074486 0.028505225 0.08776722 -10.255652 0 1702500 -10.255652 -10.255652 0.0057873185 -0.016943005 0.0047215584 0.029583402 -10.255652 0 1702600 -10.255652 -10.255652 -0.0063986847 -0.017495147 -0.010491581 0.0087906731 -10.255652 0 1702700 -10.255652 -10.255652 -0.0037969124 -0.0029205516 -0.0036071147 -0.0048630709 -10.255652 0 1702800 -10.255652 -10.255652 0.0014188992 0.0037422246 0.0015761653 -0.0010616922 -10.255652 0 1702900 -10.255652 -10.255652 6.8625202e-06 8.4195432e-06 5.694994e-05 -4.4781922e-05 -10.255652 0 1703000 -10.255652 -10.255652 -2.2518981e-05 -7.8165304e-06 9.7213398e-06 -6.9461751e-05 -10.255652 0 1703043 -10.255652 -10.255652 1.7904272e-05 1.0055305e-05 1.704344e-05 2.661407e-05 -10.255652 0 Loop time of 15.6629 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2555135504 -10.2556522993 -10.2556522993 Force two-norm initial, final = 0.0462962 8.69621e-08 Force max component initial, final = 0.0420384 6.95891e-08 Final line search alpha, max atom move = 1 6.95891e-08 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.319 | 15.319 | 15.319 | 0.0 | 97.81 Neigh | 0.030067 | 0.030067 | 0.030067 | 0.0 | 0.19 Comm | 0.086225 | 0.086225 | 0.086225 | 0.0 | 0.55 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.2258 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139465 ave 139465 max 139465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139465 Ave neighs/atom = 1202.28 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 : 1703043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703043 -10.259127 -10.259127 -6.7143028 4.9509409 -6.509297 -18.584552 -10.259127 0 1703100 -10.259303 -10.259303 0.0062661296 0.43992072 -1.0485525 0.62743014 -10.259303 0 1703200 -10.259311 -10.259311 -0.18233871 -0.66422501 -0.23361395 0.35082284 -10.259311 0 1703300 -10.259314 -10.259314 0.14866102 -0.059861809 0.29081517 0.2150297 -10.259314 0 1703400 -10.259315 -10.259315 0.010326979 -0.10853817 0.10444843 0.03507068 -10.259315 0 1703500 -10.259315 -10.259315 -0.022780048 -0.014429214 0.026680416 -0.080591346 -10.259315 0 1703600 -10.259315 -10.259315 -0.0052570863 0.016063336 -0.01472037 -0.017114225 -10.259315 0 1703700 -10.259315 -10.259315 -0.026334481 -0.040217572 -0.037167405 -0.0016184653 -10.259315 0 1703800 -10.259315 -10.259315 -0.0040613864 -0.013349969 -0.019345165 0.020510974 -10.259315 0 1703900 -10.259315 -10.259315 -8.3522184e-05 -0.00063574925 -0.0011556298 0.0015408125 -10.259315 0 1703966 -10.259315 -10.259315 -6.0168987e-05 0.00018583253 7.1550874e-05 -0.00043789037 -10.259315 0 Loop time of 14.2231 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2591270425 -10.2593150402 -10.2593150402 Force two-norm initial, final = 0.0541839 1.81031e-06 Force max component initial, final = 0.0485817 1.14474e-06 Final line search alpha, max atom move = 1 1.14474e-06 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 97.75 Neigh | 0.035759 | 0.035759 | 0.035759 | 0.0 | 0.25 Comm | 0.07828 | 0.07828 | 0.07828 | 0.0 | 0.55 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139534 ave 139534 max 139534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139534 Ave neighs/atom = 1202.88 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703966 -10.262956 -10.262956 -6.9511016 6.0854183 -7.6827118 -19.256011 -10.262956 0 1704000 -10.263147 -10.263147 -0.25912763 -0.46198231 0.18696898 -0.50236957 -10.263147 0 1704100 -10.263162 -10.263162 0.0052378583 0.020927206 -0.027210658 0.021997027 -10.263162 0 1704200 -10.263162 -10.263162 0.00036374544 0.026762333 -0.026424016 0.00075291902 -10.263162 0 1704300 -10.263162 -10.263162 2.9067558e-05 -0.00095594527 -0.0056595704 0.0067027183 -10.263162 0 1704400 -10.263162 -10.263162 6.3999826e-05 0.00019815926 5.8228751e-06 -1.1982659e-05 -10.263162 0 1704500 -10.263162 -10.263162 3.9593347e-08 -1.3300928e-06 7.3986232e-07 7.0901055e-07 -10.263162 0 1704600 -10.263162 -10.263162 1.2433909e-07 7.17247e-07 -9.8397766e-08 -2.4583195e-07 -10.263162 0 1704648 -10.263162 -10.263162 -1.7456754e-09 -3.7743951e-09 -3.1201805e-09 1.6575495e-09 -10.263162 0 Loop time of 10.5224 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2629556923 -10.2631618545 -10.2631618545 Force two-norm initial, final = 0.0576036 1.5349e-11 Force max component initial, final = 0.0503245 9.86007e-12 Final line search alpha, max atom move = 1 9.86007e-12 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 97.64 Neigh | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.36 Comm | 0.058702 | 0.058702 | 0.058702 | 0.0 | 0.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1512 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 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 : 1704648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704648 -10.266452 -10.266452 -6.2002335 7.2266589 -8.5950523 -17.232307 -10.266452 0 1704700 -10.266612 -10.266612 -0.43281772 -0.42072048 -0.092256732 -0.78547596 -10.266612 0 1704800 -10.266619 -10.266619 0.38827659 0.1399389 0.5118081 0.51308277 -10.266619 0 1704900 -10.266621 -10.266621 0.13343746 0.22978406 0.11982881 0.050699493 -10.266621 0 1705000 -10.266621 -10.266621 -0.01450215 -0.06731278 0.068386213 -0.044579884 -10.266621 0 1705100 -10.266621 -10.266621 0.0034308048 0.0011681683 0.0032692352 0.0058550108 -10.266621 0 1705200 -10.266621 -10.266621 0.00020915151 -0.00039814929 0.00044395685 0.00058164697 -10.266621 0 1705300 -10.266621 -10.266621 0.0015349884 0.0015473257 0.0023088359 0.00074880355 -10.266621 0 1705368 -10.266621 -10.266621 -4.518037e-06 0.00018375631 1.7468626e-05 -0.00021477905 -10.266621 0 Loop time of 11.0756 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 = -10.2664517547 -10.2666211662 -10.2666211662 Force two-norm initial, final = 0.0547181 8.06214e-07 Force max component initial, final = 0.0450243 5.61206e-07 Final line search alpha, max atom move = 1 5.61206e-07 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 97.80 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.20 Comm | 0.060846 | 0.060846 | 0.060846 | 0.0 | 0.55 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.1592 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139560 ave 139560 max 139560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139560 Ave neighs/atom = 1203.1 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 : 1705368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705368 -10.26881 -10.26881 -4.0722134 8.3264279 -9.0531945 -11.489873 -10.26881 0 1705400 -10.268885 -10.268885 0.32616942 0.16819142 0.33705761 0.47325924 -10.268885 0 1705500 -10.26889 -10.26889 -0.13914264 -0.073719733 -0.12002077 -0.22368742 -10.26889 0 1705600 -10.26889 -10.26889 0.010712714 0.021313343 0.013591903 -0.002767105 -10.26889 0 1705700 -10.26889 -10.26889 0.0047896119 0.0024288217 0.0078540347 0.0040859793 -10.26889 0 1705800 -10.26889 -10.26889 -0.0080441869 -0.0093558099 -0.013947652 -0.00082909866 -10.26889 0 1705900 -10.26889 -10.26889 -0.00011944411 -0.0014371288 -0.0026115946 0.0036903911 -10.26889 0 1706000 -10.26889 -10.26889 -0.002222025 0.0038079727 0.0011202366 -0.011594284 -10.26889 0 1706072 -10.26889 -10.26889 4.4245633e-05 6.2077644e-05 5.9338485e-05 1.132077e-05 -10.26889 0 Loop time of 10.8658 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2688096449 -10.2688902997 -10.2688902997 Force two-norm initial, final = 0.0445232 4.29547e-07 Force max component initial, final = 0.0300139 1.62098e-07 Final line search alpha, max atom move = 0.5 8.10489e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 97.83 Neigh | 0.018926 | 0.018926 | 0.018926 | 0.0 | 0.17 Comm | 0.059545 | 0.059545 | 0.059545 | 0.0 | 0.55 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.01 Other | | 0.1565 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139340 ave 139340 max 139340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139340 Ave neighs/atom = 1201.21 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 : 1706072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706072 -10.269074 -10.269074 -0.28257927 9.1331498 -8.8376461 -1.1432415 -10.269074 0 1706100 -10.269086 -10.269086 -0.57445934 -0.44602103 -0.8887096 -0.3886474 -10.269086 0 1706200 -10.269087 -10.269087 0.1893188 0.36435233 0.10331268 0.10029139 -10.269087 0 1706300 -10.269087 -10.269087 -0.091031301 -0.043728721 -0.14410823 -0.085256952 -10.269087 0 1706400 -10.269087 -10.269087 0.012223427 0.017074594 0.0054545627 0.014141124 -10.269087 0 1706500 -10.269087 -10.269087 0.00038899764 0.00041838038 0.0012114075 -0.00046279492 -10.269087 0 1706600 -10.269087 -10.269087 0.00037395806 0.00040172764 0.00051854248 0.00020160406 -10.269087 0 1706700 -10.269087 -10.269087 0.00024116015 0.00021828066 0.00067168926 -0.00016648947 -10.269087 0 1706779 -10.269087 -10.269087 -1.6588069e-07 2.5192751e-07 -9.0966601e-07 1.6009644e-07 -10.269087 0 Loop time of 10.8543 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2690741945 -10.2690871627 -10.2690871627 Force two-norm initial, final = 0.0334044 5.24303e-08 Force max component initial, final = 0.0238544 1.43549e-08 Final line search alpha, max atom move = 0.5 7.17744e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 97.98 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.03 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 0.54 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.156 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139338 ave 139338 max 139338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139338 Ave neighs/atom = 1201.19 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 : 1706779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706779 -10.266516 -10.266516 4.8495659 9.2674607 -7.7738727 13.05511 -10.266516 0 1706800 -10.266607 -10.266607 0.17168624 2.6720559 -0.77588976 -1.3811074 -10.266607 0 1706900 -10.266616 -10.266616 0.26127055 0.15684269 0.41206904 0.21489993 -10.266616 0 1707000 -10.266616 -10.266616 -0.16030105 -0.25204571 -0.062518706 -0.16633874 -10.266616 0 1707100 -10.266616 -10.266616 0.0022767532 -0.0046691367 0.0055961566 0.0059032398 -10.266616 0 1707200 -10.266616 -10.266616 -0.0025862992 -0.0019947195 -0.0059088777 0.00014469968 -10.266616 0 1707284 -10.266616 -10.266616 3.9562315e-06 1.6443013e-05 1.3150895e-05 -1.7725214e-05 -10.266616 0 Loop time of 7.77064 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2665163817 -10.2666161535 -10.2666161535 Force two-norm initial, final = 0.0472211 1.12184e-07 Force max component initial, final = 0.0340976 4.62931e-08 Final line search alpha, max atom move = 1 4.62931e-08 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6005 | 7.6005 | 7.6005 | 0.0 | 97.81 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.19 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 0.55 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.01 Other | | 0.1119 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139457 ave 139457 max 139457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139457 Ave neighs/atom = 1202.22 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 : 1707284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707284 -10.261136 -10.261136 10.309828 8.4572802 -6.0385744 28.510779 -10.261136 0 1707300 -10.261488 -10.261488 -3.358798 -4.0508286 -3.5200542 -2.5055112 -10.261488 0 1707400 -10.261531 -10.261531 -0.15369249 0.091411311 -0.17643866 -0.37605012 -10.261531 0 1707500 -10.261533 -10.261533 0.00012750098 -0.024430134 -0.094995445 0.11980808 -10.261533 0 1707600 -10.261534 -10.261534 0.075672459 0.20487144 0.058804686 -0.036658751 -10.261534 0 1707700 -10.261534 -10.261534 0.058478479 0.027569858 0.095833466 0.052032113 -10.261534 0 1707800 -10.261534 -10.261534 -0.0022943789 -0.0013599311 -0.005421506 -0.00010169958 -10.261534 0 1707900 -10.261534 -10.261534 -3.3885636e-06 8.6538698e-06 -1.0278357e-05 -8.541203e-06 -10.261534 0 1707991 -10.261534 -10.261534 -8.5330365e-09 3.257595e-08 -2.6954767e-08 -3.1220292e-08 -10.261534 0 Loop time of 10.8821 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611364206 -10.2615343749 -10.2615343749 Force two-norm initial, final = 0.0811255 2.90087e-09 Force max component initial, final = 0.0744766 6.68881e-10 Final line search alpha, max atom move = 0.5 3.34441e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 97.69 Neigh | 0.033685 | 0.033685 | 0.033685 | 0.0 | 0.31 Comm | 0.060461 | 0.060461 | 0.060461 | 0.0 | 0.56 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.01 Other | | 0.1567 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139336 ave 139336 max 139336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139336 Ave neighs/atom = 1201.17 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 : 1707991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707991 -10.253762 -10.253762 14.636694 6.6819001 -4.1397626 41.367943 -10.253762 0 1708000 -10.2543 -10.2543 7.843453 2.5079746 16.944661 4.0777234 -10.2543 0 1708100 -10.254528 -10.254528 1.3779695 0.23244177 1.5327843 2.3686824 -10.254528 0 1708200 -10.254538 -10.254538 -0.038761064 -0.094211621 0.14347143 -0.165543 -10.254538 0 1708300 -10.254538 -10.254538 0.0035438256 -0.10990279 0.10034628 0.020187979 -10.254538 0 1708400 -10.254538 -10.254538 0.042429371 0.052804477 0.034862304 0.039621333 -10.254538 0 1708500 -10.254538 -10.254538 -0.0010229404 -0.0022770508 0.0071224679 -0.0079142383 -10.254538 0 1708600 -10.254538 -10.254538 -0.00029895679 -5.9451552e-05 -0.00019143563 -0.0006459832 -10.254538 0 1708700 -10.254538 -10.254538 -1.3452816e-06 -8.2696869e-05 -8.9295211e-06 8.7590545e-05 -10.254538 0 1708702 -10.254538 -10.254538 1.0612585e-07 1.8319183e-05 -1.0036329e-06 -1.6997173e-05 -10.254538 0 Loop time of 10.9565 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2537618596 -10.2545383542 -10.2545383542 Force two-norm initial, final = 0.112749 1.58098e-07 Force max component initial, final = 0.108098 4.7894e-08 Final line search alpha, max atom move = 0.5 2.3947e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.703 | 10.703 | 10.703 | 0.0 | 97.69 Neigh | 0.03379 | 0.03379 | 0.03379 | 0.0 | 0.31 Comm | 0.060599 | 0.060599 | 0.060599 | 0.0 | 0.55 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.01 Other | | 0.1582 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139233 ave 139233 max 139233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139233 Ave neighs/atom = 1200.28 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 : 1708702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708702 -10.245533 -10.245533 17.06483 4.4023377 -2.5047954 49.296949 -10.245533 0 1708800 -10.246577 -10.246577 0.24086291 -0.42252895 -0.68176653 1.8268842 -10.246577 0 1708900 -10.246579 -10.246579 0.016357341 0.011309487 0.042165924 -0.0044033877 -10.246579 0 1709000 -10.24658 -10.24658 0.0057727619 -0.025033071 0.051352795 -0.0090014389 -10.24658 0 1709100 -10.24658 -10.24658 0.0019122792 0.011185729 0.0016037618 -0.0070526531 -10.24658 0 1709200 -10.24658 -10.24658 -2.9163048e-06 2.6829557e-05 4.7653898e-08 -3.5626125e-05 -10.24658 0 1709300 -10.24658 -10.24658 -6.0626515e-06 -7.9192437e-07 -3.7705356e-06 -1.3625495e-05 -10.24658 0 1709400 -10.24658 -10.24658 -5.4783199e-09 -1.0651529e-09 -5.4001205e-09 -9.9696863e-09 -10.24658 0 1709412 -10.24658 -10.24658 2.0407102e-12 2.5205716e-10 -5.9203453e-10 3.460995e-10 -10.24658 0 Loop time of 10.9264 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2455333222 -10.2465796263 -10.2465796263 Force two-norm initial, final = 0.132729 1.30003e-11 Force max component initial, final = 0.128877 3.07145e-12 Final line search alpha, max atom move = 0.5 1.53573e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.53 Neigh | 0.04898 | 0.04898 | 0.04898 | 0.0 | 0.45 Comm | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.56 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1589 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139229 ave 139229 max 139229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139229 Ave neighs/atom = 1200.25 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 : 1709412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709412 -10.237355 -10.237355 17.655904 2.2083159 -1.3210149 52.08041 -10.237355 0 1709500 -10.238458 -10.238458 0.87384808 0.77075418 1.042435 0.80835502 -10.238458 0 1709600 -10.238482 -10.238482 0.18938177 0.25121928 0.29491358 0.022012458 -10.238482 0 1709700 -10.238483 -10.238483 0.11809964 0.13301461 0.11239073 0.10889358 -10.238483 0 1709800 -10.238483 -10.238483 0.024047068 0.0028049266 -0.0050234064 0.074359684 -10.238483 0 1709900 -10.238483 -10.238483 0.014739287 0.064683876 0.056108184 -0.076574198 -10.238483 0 1710000 -10.238483 -10.238483 0.021157594 0.047688536 0.041681009 -0.025896763 -10.238483 0 1710100 -10.238483 -10.238483 0.0021664982 -0.0007456512 -0.00066485144 0.0079099974 -10.238483 0 1710200 -10.238483 -10.238483 0.0027003568 0.014187475 -0.0038598717 -0.002226533 -10.238483 0 1710300 -10.238483 -10.238483 -0.0068621693 -0.0052811505 -0.0092786354 -0.0060267219 -10.238483 0 1710400 -10.238483 -10.238483 0.0022186065 0.0002078132 0.0041239878 0.0023240184 -10.238483 0 1710500 -10.238483 -10.238483 -8.8134264e-05 -0.0016055221 -0.0013886187 0.002729738 -10.238483 0 1710600 -10.238483 -10.238483 -1.7308037e-05 0.00021120205 0.00023025023 -0.00049337639 -10.238483 0 1710700 -10.238483 -10.238483 5.0475189e-06 -9.3836006e-06 -1.6404666e-05 4.0930823e-05 -10.238483 0 1710726 -10.238483 -10.238483 -3.4382784e-06 -1.6688541e-05 -2.2807121e-05 2.9180827e-05 -10.238483 0 Loop time of 20.1635 on 1 procs for 1314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2373554751 -10.2384833915 -10.2384833915 Force two-norm initial, final = 0.139653 1.10042e-07 Force max component initial, final = 0.13623 7.63242e-08 Final line search alpha, max atom move = 1 7.63242e-08 Iterations, force evaluations = 1314 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 97.71 Neigh | 0.056354 | 0.056354 | 0.056354 | 0.0 | 0.28 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.55 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.2915 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 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 : 1710726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710726 -10.229743 -10.229743 16.933276 0.44221739 -0.55486081 50.912472 -10.229743 0 1710800 -10.230795 -10.230795 -0.096524848 -0.14730695 -0.16072389 0.018456296 -10.230795 0 1710900 -10.2308 -10.2308 -0.097438053 -0.49160782 0.020144379 0.17914928 -10.2308 0 1711000 -10.2308 -10.2308 -0.02147417 -0.058424651 -0.055689921 0.049692062 -10.2308 0 1711100 -10.2308 -10.2308 0.0091980557 0.019076298 0.025668084 -0.017150215 -10.2308 0 1711200 -10.2308 -10.2308 0.002793149 0.010949445 0.015554201 -0.018124198 -10.2308 0 1711300 -10.2308 -10.2308 -0.0010172158 -0.00036891081 -5.0365725e-06 -0.0026777002 -10.2308 0 1711400 -10.2308 -10.2308 -8.0723907e-05 -7.1906379e-05 -7.7627709e-05 -9.2637634e-05 -10.2308 0 1711437 -10.2308 -10.2308 -3.4126617e-08 1.2891851e-05 1.2600329e-05 -2.559456e-05 -10.2308 0 Loop time of 10.9385 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2297430832 -10.2308002667 -10.2308002667 Force two-norm initial, final = 0.136354 1.20835e-07 Force max component initial, final = 0.133255 6.6986e-08 Final line search alpha, max atom move = 0.5 3.3493e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 97.50 Neigh | 0.052673 | 0.052673 | 0.052673 | 0.0 | 0.48 Comm | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.57 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.01 Other | | 0.1577 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139001 ave 139001 max 139001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139001 Ave neighs/atom = 1198.28 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 : 1711437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711437 -10.222931 -10.222931 15.430482 -0.82917913 -0.12419079 47.244817 -10.222931 0 1711500 -10.223814 -10.223814 -0.29126287 0.044586328 0.034411242 -0.95278618 -10.223814 0 1711600 -10.223834 -10.223834 -0.033344017 -0.050271739 -0.031075323 -0.018684988 -10.223834 0 1711700 -10.223834 -10.223834 0.077819069 0.16034107 0.14115559 -0.068039452 -10.223834 0 1711800 -10.223834 -10.223834 0.019418737 0.019506682 0.012126418 0.02662311 -10.223834 0 1711900 -10.223834 -10.223834 -0.0096915927 -0.018637708 -0.00049096304 -0.0099461068 -10.223834 0 1712000 -10.223834 -10.223834 -0.00031094461 0.0057481051 -0.0068792751 0.00019833615 -10.223834 0 1712100 -10.223834 -10.223834 0.0012171012 0.00051138708 0.0025292175 0.0006106991 -10.223834 0 1712200 -10.223834 -10.223834 0.0001580368 -0.00022559345 0.00059787744 0.0001018264 -10.223834 0 1712228 -10.223834 -10.223834 -4.8618449e-05 -0.00065333572 0.00051687622 -9.395848e-06 -10.223834 0 Loop time of 12.1648 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 = -10.2229311675 -10.2238341631 -10.2238341631 Force two-norm initial, final = 0.126526 2.31607e-06 Force max component initial, final = 0.12373 1.71217e-06 Final line search alpha, max atom move = 1 1.71217e-06 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 97.59 Neigh | 0.048718 | 0.048718 | 0.048718 | 0.0 | 0.40 Comm | 0.06819 | 0.06819 | 0.06819 | 0.0 | 0.56 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.01 Other | | 0.1759 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138897 ave 138897 max 138897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138897 Ave neighs/atom = 1197.39 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 : 1712228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712228 -10.216998 -10.216998 13.608768 -1.5571542 0.13216105 42.251298 -10.216998 0 1712300 -10.217706 -10.217706 -0.15015325 0.37486675 0.10805037 -0.93337686 -10.217706 0 1712400 -10.217719 -10.217719 0.051748687 -0.056053775 0.0090816285 0.20221821 -10.217719 0 1712500 -10.217719 -10.217719 0.0058297751 -0.00163776 0.0061806342 0.012946451 -10.217719 0 1712588 -10.217719 -10.217719 9.6873194e-07 -2.3980853e-05 1.6359316e-05 1.0527733e-05 -10.217719 0 Loop time of 5.54663 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2169980834 -10.2177194302 -10.2177194302 Force two-norm initial, final = 0.113201 5.59926e-07 Force max component initial, final = 0.110715 1.21464e-07 Final line search alpha, max atom move = 0.5 6.07321e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3959 | 5.3959 | 5.3959 | 0.0 | 97.28 Neigh | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.69 Comm | 0.031857 | 0.031857 | 0.031857 | 0.0 | 0.57 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Other | | 0.08005 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138873 ave 138873 max 138873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138873 Ave neighs/atom = 1197.18 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 : 1712588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712588 -10.211948 -10.211948 11.646477 -1.9318336 0.24450891 36.626755 -10.211948 0 1712600 -10.212386 -10.212386 0.46554148 0.95098189 0.38392824 0.061714313 -10.212386 0 1712700 -10.212491 -10.212491 0.1410254 0.038210071 0.19429018 0.19057593 -10.212491 0 1712800 -10.212493 -10.212493 -0.17625889 -0.11612919 -0.25277901 -0.15986846 -10.212493 0 1712900 -10.212493 -10.212493 0.014039681 -0.032721508 0.035794139 0.039046412 -10.212493 0 1713000 -10.212493 -10.212493 -0.0022167291 -0.0023029254 -0.0022965047 -0.0020507572 -10.212493 0 1713100 -10.212493 -10.212493 -0.00050143554 -0.0013018779 -0.0015040397 0.0013016111 -10.212493 0 1713200 -10.212493 -10.212493 6.3568379e-05 0.00015532225 0.00018402348 -0.0001486406 -10.212493 0 1713300 -10.212493 -10.212493 8.8989352e-07 9.0871901e-06 -1.1709269e-05 5.2917598e-06 -10.212493 0 1713334 -10.212493 -10.212493 3.0878798e-07 1.5171816e-07 2.2301821e-07 5.5162757e-07 -10.212493 0 Loop time of 11.4515 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2119482827 -10.2124929661 -10.2124929661 Force two-norm initial, final = 0.0981966 4.91273e-09 Force max component initial, final = 0.0960274 1.44624e-09 Final line search alpha, max atom move = 0.5 7.23119e-10 Iterations, force evaluations = 746 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.184 | 11.184 | 11.184 | 0.0 | 97.66 Neigh | 0.037213 | 0.037213 | 0.037213 | 0.0 | 0.32 Comm | 0.063621 | 0.063621 | 0.063621 | 0.0 | 0.56 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.01 Other | | 0.1658 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138978 ave 138978 max 138978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138978 Ave neighs/atom = 1198.09 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 : 1713334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713334 -10.207751 -10.207751 9.6803966 -2.0134477 0.25440949 30.800228 -10.207751 0 1713400 -10.208131 -10.208131 -0.23160666 0.26898686 -0.29696509 -0.66684176 -10.208131 0 1713500 -10.20814 -10.20814 0.057317445 0.18053907 0.045073895 -0.053660633 -10.20814 0 1713600 -10.20814 -10.20814 0.016991693 0.015722928 0.017780856 0.017471295 -10.20814 0 1713700 -10.20814 -10.20814 0.018920497 0.026166141 0.0054095638 0.025185787 -10.20814 0 1713800 -10.20814 -10.20814 0.0016707936 0.0024753278 0.002542649 -5.5958745e-06 -10.20814 0 1713900 -10.20814 -10.20814 0.00019377604 0.00030449173 1.5659435e-05 0.00026117695 -10.20814 0 1714000 -10.20814 -10.20814 5.7459711e-05 5.8945865e-05 7.2446176e-06 0.00010618865 -10.20814 0 1714045 -10.20814 -10.20814 4.1953358e-08 3.5604424e-06 -4.1005273e-06 6.6594503e-07 -10.20814 0 Loop time of 10.9316 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2077514733 -10.2081401981 -10.2081401981 Force two-norm initial, final = 0.082636 2.48665e-08 Force max component initial, final = 0.0807893 1.07596e-08 Final line search alpha, max atom move = 0.5 5.3798e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 97.72 Neigh | 0.029852 | 0.029852 | 0.029852 | 0.0 | 0.27 Comm | 0.060419 | 0.060419 | 0.060419 | 0.0 | 0.55 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.01 Other | | 0.158 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138923 ave 138923 max 138923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138923 Ave neighs/atom = 1197.61 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 : 1714045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714045 -10.204366 -10.204366 7.794569 -1.8673682 0.22655553 25.02452 -10.204366 0 1714100 -10.204618 -10.204618 -0.21335584 -0.07389823 -0.2493766 -0.3167927 -10.204618 0 1714200 -10.204625 -10.204625 0.022574819 0.010371153 -0.0047139572 0.062067261 -10.204625 0 1714300 -10.204625 -10.204625 0.01325589 -0.0098782119 -0.0079626336 0.057608515 -10.204625 0 1714400 -10.204625 -10.204625 -0.020483144 -0.017468952 -0.020898084 -0.023082397 -10.204625 0 1714500 -10.204625 -10.204625 0.0013951618 0.0020272191 0.0037965603 -0.0016382939 -10.204625 0 1714600 -10.204625 -10.204625 -2.0623824e-05 -0.0008334019 -0.0011997539 0.0019712843 -10.204625 0 1714700 -10.204625 -10.204625 -0.00050383718 -0.0001801734 -0.00041908779 -0.00091225034 -10.204625 0 1714800 -10.204625 -10.204625 -0.00077261182 -0.00016065851 -0.0012645661 -0.00089261087 -10.204625 0 1714817 -10.204625 -10.204625 -0.00017495747 -0.00058139544 0.00021222288 -0.00015569985 -10.204625 0 Loop time of 11.8507 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 = -10.2043655485 -10.2046252767 -10.2046252767 Force two-norm initial, final = 0.0671836 1.67697e-06 Force max component initial, final = 0.065666 1.52618e-06 Final line search alpha, max atom move = 1 1.52618e-06 Iterations, force evaluations = 772 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.594 | 11.594 | 11.594 | 0.0 | 97.83 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 0.16 Comm | 0.065429 | 0.065429 | 0.065429 | 0.0 | 0.55 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.01 Other | | 0.1717 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138860 ave 138860 max 138860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138860 Ave neighs/atom = 1197.07 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 : 1714817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714817 -10.201748 -10.201748 5.9893237 -1.5931584 0.18680997 19.37432 -10.201748 0 1714900 -10.201904 -10.201904 0.30585444 1.7842935 -0.023096601 -0.8436336 -10.201904 0 1715000 -10.201906 -10.201906 -0.087075851 0.044025373 -0.16209917 -0.14315376 -10.201906 0 1715100 -10.201907 -10.201907 0.051136491 0.021997453 0.12264624 0.0087657838 -10.201907 0 1715200 -10.201907 -10.201907 0.014475826 0.024962763 0.0096666334 0.00879808 -10.201907 0 1715300 -10.201907 -10.201907 0.0045621734 0.0082360018 0.0033132203 0.0021372981 -10.201907 0 1715400 -10.201907 -10.201907 0.0014587113 -0.002278612 0.0070495991 -0.00039485311 -10.201907 0 1715500 -10.201907 -10.201907 -0.0004177691 0.001826294 -0.0019366944 -0.0011429069 -10.201907 0 1715600 -10.201907 -10.201907 0.00084553202 0.0004454811 0.00011181325 0.0019793017 -10.201907 0 1715700 -10.201907 -10.201907 -8.2517462e-05 -0.00010157228 -4.9451645e-05 -9.6528463e-05 -10.201907 0 1715800 -10.201907 -10.201907 6.2917221e-08 2.4862324e-07 8.4393226e-08 -1.4426481e-07 -10.201907 0 1715873 -10.201907 -10.201907 5.2760636e-09 -2.1930432e-07 1.4100606e-07 9.4126451e-08 -10.201907 0 Loop time of 16.1666 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2017484933 -10.2019068274 -10.2019068274 Force two-norm initial, final = 0.0520494 8.56709e-10 Force max component initial, final = 0.0508565 5.75827e-10 Final line search alpha, max atom move = 0.5 2.87914e-10 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 97.88 Neigh | 0.018721 | 0.018721 | 0.018721 | 0.0 | 0.12 Comm | 0.088247 | 0.088247 | 0.088247 | 0.0 | 0.55 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.2351 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138815 ave 138815 max 138815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138815 Ave neighs/atom = 1196.68 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 : 1715873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715873 -10.199863 -10.199863 4.2630869 -1.2440782 0.13150104 13.901838 -10.199863 0 1715900 -10.199939 -10.199939 0.54171954 0.24900797 0.66525631 0.71089434 -10.199939 0 1716000 -10.199947 -10.199947 -0.02955662 -0.06534367 -0.014400952 -0.0089252369 -10.199947 0 1716100 -10.199947 -10.199947 -0.051724464 -0.098454838 0.039222185 -0.095940739 -10.199947 0 1716200 -10.199947 -10.199947 -0.0035780869 -0.0012741095 -0.0072914922 -0.002168659 -10.199947 0 1716300 -10.199947 -10.199947 -0.0077259212 -0.0077203069 -0.016342429 0.0008849725 -10.199947 0 1716400 -10.199947 -10.199947 -0.0021758637 -0.002087453 -0.00087999506 -0.0035601431 -10.199947 0 1716500 -10.199947 -10.199947 0.00017164426 0.0021996657 0.00068655288 -0.0023712858 -10.199947 0 1716600 -10.199947 -10.199947 0.000472076 0.0010475766 0.00051191683 -0.00014326547 -10.199947 0 1716676 -10.199947 -10.199947 2.2890612e-05 5.1205979e-05 2.3976491e-05 -6.510634e-06 -10.199947 0 Loop time of 12.3156 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1998631742 -10.1999467182 -10.1999467182 Force two-norm initial, final = 0.0373783 1.76775e-07 Force max component initial, final = 0.0365012 1.34477e-07 Final line search alpha, max atom move = 0.5 6.72383e-08 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 97.87 Neigh | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.12 Comm | 0.067364 | 0.067364 | 0.067364 | 0.0 | 0.55 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Other | | 0.179 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138847 ave 138847 max 138847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138847 Ave neighs/atom = 1196.96 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716676 -10.198682 -10.198682 2.6595742 -0.78649316 0.070678983 8.6945369 -10.198682 0 1716700 -10.198713 -10.198713 0.14435954 -1.9751915 1.3280747 1.0801954 -10.198713 0 1716800 -10.198716 -10.198716 0.084275225 0.030294952 0.13644046 0.086090267 -10.198716 0 1716900 -10.198716 -10.198716 0.014885216 0.021049995 -0.017900786 0.04150644 -10.198716 0 1717000 -10.198716 -10.198716 0.00046661062 -0.010799088 0.013812439 -0.0016135195 -10.198716 0 1717100 -10.198716 -10.198716 0.0043132642 0.0034596616 0.0016325788 0.0078475524 -10.198716 0 1717200 -10.198716 -10.198716 -0.00053872064 -0.00084308626 -0.00087602332 0.00010294767 -10.198716 0 1717300 -10.198716 -10.198716 0.00039707941 -0.00033041795 0.00031672771 0.0012049285 -10.198716 0 1717392 -10.198716 -10.198716 4.81419e-05 4.6174158e-05 5.2915805e-05 4.5335737e-05 -10.198716 0 Loop time of 10.9611 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1986823033 -10.1987159555 -10.1987159555 Force two-norm initial, final = 0.0233856 3.30472e-07 Force max component initial, final = 0.0228331 1.3898e-07 Final line search alpha, max atom move = 0.5 6.94901e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.731 | 10.731 | 10.731 | 0.0 | 97.90 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 0.10 Comm | 0.059702 | 0.059702 | 0.059702 | 0.0 | 0.54 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.01 Other | | 0.1585 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 1197.08 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 : 1717392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717392 -10.198188 -10.198188 1.1190833 -0.3217705 0.020774627 3.6582457 -10.198188 0 1717400 -10.198192 -10.198192 0.21109866 0.16886911 0.14254075 0.32188612 -10.198192 0 1717500 -10.198195 -10.198195 -0.070957633 -0.10974636 -0.06327461 -0.039851928 -10.198195 0 1717600 -10.198195 -10.198195 0.0012950337 0.0053482188 -0.0065150299 0.005051912 -10.198195 0 1717700 -10.198195 -10.198195 -0.0039891399 -0.0030394595 -0.0025583308 -0.0063696295 -10.198195 0 1717800 -10.198195 -10.198195 0.0017280807 0.0020632155 0.001809511 0.0013115157 -10.198195 0 1717900 -10.198195 -10.198195 -0.00012574847 -0.00023269757 -0.000248509 0.00010396115 -10.198195 0 1718000 -10.198195 -10.198195 -5.0716151e-06 4.4425592e-05 5.8326342e-05 -0.00011796678 -10.198195 0 1718100 -10.198195 -10.198195 2.5077921e-06 -5.323803e-06 2.8494101e-05 -1.5646921e-05 -10.198195 0 1718103 -10.198195 -10.198195 5.8670341e-09 1.2563602e-06 -4.3591876e-07 -8.0284038e-07 -10.198195 0 Loop time of 10.8842 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1981879415 -10.1981946746 -10.1981946746 Force two-norm initial, final = 0.00985882 9.27776e-09 Force max component initial, final = 0.00960828 3.29998e-09 Final line search alpha, max atom move = 0.5 1.64999e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 97.93 Neigh | 0.007565 | 0.007565 | 0.007565 | 0.0 | 0.07 Comm | 0.05929 | 0.05929 | 0.05929 | 0.0 | 0.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.1581 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138812 ave 138812 max 138812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138812 Ave neighs/atom = 1196.66 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718103 -10.198373 -10.198373 -0.38439664 0.12469104 -0.033490878 -1.2443901 -10.198373 0 1718200 -10.198374 -10.198374 0.0016685027 0.048220942 -0.053504871 0.010289437 -10.198374 0 1718300 -10.198374 -10.198374 -0.038447653 -0.051264339 -0.034966726 -0.029111895 -10.198374 0 1718400 -10.198374 -10.198374 -2.9883465e-07 -0.0015219283 0.0070186278 -0.005497596 -10.198374 0 1718500 -10.198374 -10.198374 0.011045216 0.019069845 0.010919843 0.003145959 -10.198374 0 1718585 -10.198374 -10.198374 -0.00056502224 -0.00054005836 -0.00069477039 -0.00046023798 -10.198374 0 Loop time of 7.38232 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 = -10.1983729718 -10.1983744898 -10.1983744898 Force two-norm initial, final = 0.00342231 2.61088e-06 Force max component initial, final = 0.00326853 1.82486e-06 Final line search alpha, max atom move = 1 1.82486e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2348 | 7.2348 | 7.2348 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Other | | 0.107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 1196.51 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718585 -10.199241 -10.199241 -1.8422517 0.55793679 -0.082479 -6.002213 -10.199241 0 1718600 -10.199255 -10.199255 0.44029234 0.25565107 2.3592688 -1.2940428 -10.199255 0 1718700 -10.199258 -10.199258 -0.014087462 -0.018322564 -0.01357817 -0.010361652 -10.199258 0 1718800 -10.199258 -10.199258 -0.011443051 -0.015763491 -0.019664518 0.0010988578 -10.199258 0 1718900 -10.199258 -10.199258 -0.002380538 0.0011669288 -0.0039643482 -0.0043441946 -10.199258 0 1719000 -10.199258 -10.199258 -8.785596e-05 -0.00011976364 -6.5496026e-05 -7.8308212e-05 -10.199258 0 1719100 -10.199258 -10.199258 -4.15762e-05 -2.2342467e-05 -5.1070863e-05 -5.131527e-05 -10.199258 0 1719200 -10.199258 -10.199258 -7.1545302e-08 5.0251556e-09 -1.1146293e-07 -1.0819814e-07 -10.199258 0 1719300 -10.199258 -10.199258 1.9878678e-09 5.3310002e-09 -1.8132914e-10 8.1393244e-10 -10.199258 0 1719400 -10.199258 -10.199258 9.0223339e-10 2.8507996e-09 -1.3673229e-09 1.2232234e-09 -10.199258 0 1719433 -10.199258 -10.199258 1.2581099e-09 1.3630371e-09 7.4405404e-10 1.6672386e-09 -10.199258 0 Loop time of 12.9849 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1992410808 -10.1992583873 -10.1992583873 Force two-norm initial, final = 0.0161546 6.00206e-12 Force max component initial, final = 0.0157652 4.37909e-12 Final line search alpha, max atom move = 1 4.37909e-12 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.97 Neigh | 0.0037291 | 0.0037291 | 0.0037291 | 0.0 | 0.03 Comm | 0.070285 | 0.070285 | 0.070285 | 0.0 | 0.54 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.1882 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138826 ave 138826 max 138826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138826 Ave neighs/atom = 1196.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719433 -10.200806 -10.200806 -3.2768219 0.96394112 -0.12071196 -10.673695 -10.200806 0 1719500 -10.200856 -10.200856 0.25813329 0.39878541 0.047453864 0.32816058 -10.200856 0 1719600 -10.200858 -10.200858 0.25538284 0.14410943 0.11202121 0.5100179 -10.200858 0 1719700 -10.200858 -10.200858 0.12164896 0.10547649 0.20440743 0.055062959 -10.200858 0 1719800 -10.20086 -10.20086 0.0030029703 0.03600918 -0.020685957 -0.0063143118 -10.20086 0 1719900 -10.20086 -10.20086 -0.0044915771 -0.0045937374 0.0020848646 -0.010965859 -10.20086 0 1720000 -10.20086 -10.20086 0.00064016717 0.00097323825 8.7136962e-05 0.0008601263 -10.20086 0 1720100 -10.20086 -10.20086 -3.4849904e-06 -6.4351088e-06 5.1389189e-06 -9.1587812e-06 -10.20086 0 1720139 -10.20086 -10.20086 2.2741013e-08 9.0280617e-08 -1.4953177e-08 -7.1043996e-09 -10.20086 0 Loop time of 10.8234 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2008059413 -10.200859868 -10.200859868 Force two-norm initial, final = 0.0287013 7.80312e-09 Force max component initial, final = 0.0280326 1.6935e-09 Final line search alpha, max atom move = 0.5 8.4675e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 97.89 Neigh | 0.01115 | 0.01115 | 0.01115 | 0.0 | 0.10 Comm | 0.059275 | 0.059275 | 0.059275 | 0.0 | 0.55 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.157 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138792 ave 138792 max 138792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138792 Ave neighs/atom = 1196.48 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720139 -10.203092 -10.203092 -4.717748 1.2971431 -0.18950303 -15.260884 -10.203092 0 1720200 -10.203202 -10.203202 0.060011244 -0.71085721 1.016725 -0.12583409 -10.203202 0 1720300 -10.203203 -10.203203 0.0678814 -0.020311531 0.10176915 0.12218658 -10.203203 0 1720400 -10.203204 -10.203204 0.12177064 0.25261445 -0.040583881 0.15328135 -10.203204 0 1720500 -10.203204 -10.203204 -0.027028298 -0.016385717 -0.041207191 -0.023491985 -10.203204 0 1720600 -10.203204 -10.203204 -0.009731345 0.015158782 0.017855037 -0.062207854 -10.203204 0 1720700 -10.203204 -10.203204 -1.7563146e-05 -0.00026256406 0.00029140293 -8.1528304e-05 -10.203204 0 1720800 -10.203204 -10.203204 6.5739488e-05 0.00061928237 -0.00048058482 5.852091e-05 -10.203204 0 1720857 -10.203204 -10.203204 4.0351326e-07 8.1815524e-06 -6.7132844e-06 -2.5772827e-07 -10.203204 0 Loop time of 11.0112 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.203092365 -10.2032040221 -10.2032040221 Force two-norm initial, final = 0.0410124 1.11618e-07 Force max component initial, final = 0.0400737 2.15503e-08 Final line search alpha, max atom move = 0.5 1.07751e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 97.89 Neigh | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.10 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 0.55 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.1602 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138774 ave 138774 max 138774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138774 Ave neighs/atom = 1196.33 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 : 1720857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720857 -10.206134 -10.206134 -6.1677581 1.5232738 -0.22731858 -19.799229 -10.206134 0 1720900 -10.206318 -10.206318 0.0022308619 -0.052088147 -0.037158635 0.095939368 -10.206318 0 1721000 -10.206325 -10.206325 -0.0051273553 -0.002107538 -0.0028604983 -0.01041403 -10.206325 0 1721100 -10.206325 -10.206325 0.00064639095 0.00050797412 0.00064595027 0.00078524845 -10.206325 0 1721200 -10.206325 -10.206325 -9.8465513e-06 -4.3159574e-05 -3.4431282e-05 4.8051202e-05 -10.206325 0 1721300 -10.206325 -10.206325 -1.7724525e-05 -5.8329456e-05 -5.1316478e-05 5.6472359e-05 -10.206325 0 1721400 -10.206325 -10.206325 7.5483753e-07 3.8821871e-07 -5.5684314e-08 1.9319782e-06 -10.206325 0 1721500 -10.206325 -10.206325 1.8136561e-07 1.9254041e-07 2.319813e-07 1.1957512e-07 -10.206325 0 1721583 -10.206325 -10.206325 1.2202335e-09 1.5629034e-09 1.2321243e-09 8.6567268e-10 -10.206325 0 Loop time of 11.1378 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2061341372 -10.2063252372 -10.2063252372 Force two-norm initial, final = 0.0531694 5.8472e-12 Force max component initial, final = 0.051979 4.10176e-12 Final line search alpha, max atom move = 1 4.10176e-12 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 97.80 Neigh | 0.020428 | 0.020428 | 0.020428 | 0.0 | 0.18 Comm | 0.061604 | 0.061604 | 0.061604 | 0.0 | 0.55 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.01 Other | | 0.1617 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138783 ave 138783 max 138783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138783 Ave neighs/atom = 1196.41 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721583 -10.209971 -10.209971 -7.6416366 1.6120239 -0.25274841 -24.284185 -10.209971 0 1721600 -10.210219 -10.210219 -0.37761182 -0.70639166 -0.41655919 -0.0098846165 -10.210219 0 1721700 -10.210262 -10.210262 -0.15289755 0.060080723 -0.50416626 -0.014607123 -10.210262 0 1721800 -10.210263 -10.210263 -0.10300663 -0.18912212 -0.17500612 0.055108343 -10.210263 0 1721900 -10.210264 -10.210264 0.029234319 -0.088418411 0.087525683 0.088595685 -10.210264 0 1722000 -10.210264 -10.210264 0.00575268 0.0014734971 -0.0011880125 0.016972555 -10.210264 0 1722100 -10.210264 -10.210264 0.0043110986 0.0076363794 0.0020264567 0.0032704598 -10.210264 0 1722200 -10.210264 -10.210264 0.00022699331 0.00072758979 0.00019148912 -0.00023809897 -10.210264 0 1722289 -10.210264 -10.210264 -2.7796027e-07 -2.6505305e-06 4.8664196e-07 1.3300077e-06 -10.210264 0 Loop time of 10.8816 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2099714324 -10.210264106 -10.210264106 Force two-norm initial, final = 0.0651586 4.33136e-07 Force max component initial, final = 0.0637343 9.12819e-08 Final line search alpha, max atom move = 0.5 4.5641e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.53 Neigh | 0.048267 | 0.048267 | 0.048267 | 0.0 | 0.44 Comm | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.56 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1577 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138913 ave 138913 max 138913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138913 Ave neighs/atom = 1197.53 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 : 1722289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722289 -10.214645 -10.214645 -9.0865964 1.5985024 -0.24156067 -28.616731 -10.214645 0 1722300 -10.214977 -10.214977 -1.8699572 -1.7478659 -2.4798646 -1.3821411 -10.214977 0 1722400 -10.215041 -10.215041 -0.27038904 0.10471656 0.066456535 -0.98234021 -10.215041 0 1722500 -10.215053 -10.215053 -0.25269156 -0.61465081 -0.3237054 0.18028153 -10.215053 0 1722600 -10.215056 -10.215056 -0.14014132 -0.45168013 0.087292742 -0.056036582 -10.215056 0 1722700 -10.21506 -10.21506 0.18835314 -0.0050594296 0.22691549 0.34320335 -10.21506 0 1722800 -10.21506 -10.21506 -0.011647462 -0.044948358 -0.0043334457 0.014339419 -10.21506 0 1722900 -10.21506 -10.21506 -0.036222506 -0.06659594 -0.026790906 -0.015280672 -10.21506 0 1722945 -10.21506 -10.21506 -0.00089052892 -0.00024661145 -0.00091175728 -0.001513218 -10.21506 0 Loop time of 10.0959 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2146445219 -10.2150598361 -10.2150598361 Force two-norm initial, final = 0.0767324 5.20997e-06 Force max component initial, final = 0.0750773 3.97001e-06 Final line search alpha, max atom move = 1 3.97001e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8467 | 9.8467 | 9.8467 | 0.0 | 97.53 Neigh | 0.044627 | 0.044627 | 0.044627 | 0.0 | 0.44 Comm | 0.057245 | 0.057245 | 0.057245 | 0.0 | 0.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Other | | 0.1465 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138724 ave 138724 max 138724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138724 Ave neighs/atom = 1195.9 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 : 1722945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722945 -10.220184 -10.220184 -10.511215 1.379432 -0.20715846 -32.705918 -10.220184 0 1723000 -10.220726 -10.220726 0.17051602 1.1877974 -0.12818767 -0.54806171 -10.220726 0 1723100 -10.220737 -10.220737 -0.25247319 -0.6427312 0.064833731 -0.1795221 -10.220737 0 1723200 -10.220739 -10.220739 -0.083142844 0.19946603 -0.1639304 -0.28496416 -10.220739 0 1723300 -10.22074 -10.22074 -0.038166292 -0.040623733 -0.038809428 -0.035065714 -10.22074 0 1723400 -10.22074 -10.22074 -0.059414005 -0.048847841 -0.055667644 -0.073726531 -10.22074 0 1723500 -10.22074 -10.22074 0.0056782769 0.024148336 -0.00081029669 -0.0063032089 -10.22074 0 1723600 -10.22074 -10.22074 0.0076911063 0.0040877707 0.01167121 0.0073143381 -10.22074 0 1723700 -10.22074 -10.22074 -0.0019648748 -0.0044135484 0.0011503456 -0.0026314216 -10.22074 0 1723800 -10.22074 -10.22074 0.0026081953 0.0039138059 0.0014097059 0.0025010741 -10.22074 0 1723900 -10.22074 -10.22074 -0.00028923972 0.001031466 -0.0016141702 -0.000285015 -10.22074 0 1724000 -10.22074 -10.22074 -1.8916669e-05 -0.00083679302 -0.00023972819 0.0010197712 -10.22074 0 1724005 -10.22074 -10.22074 6.0864858e-07 5.7219516e-05 -6.6868538e-05 1.1474968e-05 -10.22074 0 Loop time of 16.2985 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2201844573 -10.2207403522 -10.2207403522 Force two-norm initial, final = 0.0876406 4.26908e-07 Force max component initial, final = 0.085768 1.75278e-07 Final line search alpha, max atom move = 0.5 8.76392e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 97.72 Neigh | 0.04458 | 0.04458 | 0.04458 | 0.0 | 0.27 Comm | 0.090654 | 0.090654 | 0.090654 | 0.0 | 0.56 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.2359 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138858 ave 138858 max 138858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138858 Ave neighs/atom = 1197.05 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 : 1724005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724005 -10.226593 -10.226593 -11.843592 0.94174756 -0.061057275 -36.411467 -10.226593 0 1724100 -10.227294 -10.227294 0.029554011 -0.070050573 0.088766428 0.06994618 -10.227294 0 1724200 -10.227298 -10.227298 0.011449901 -0.030162495 0.02866929 0.035842909 -10.227298 0 1724300 -10.227298 -10.227298 -0.028086316 -0.021680094 0.017474028 -0.080052883 -10.227298 0 1724400 -10.227298 -10.227298 -0.0015953738 -0.00577939 0.0021327771 -0.0011395086 -10.227298 0 1724500 -10.227298 -10.227298 0.007227636 0.003361787 0.0081956611 0.01012546 -10.227298 0 1724600 -10.227298 -10.227298 -5.6884767e-05 0.00084289125 -0.0018234951 0.00080994957 -10.227298 0 1724700 -10.227298 -10.227298 0.00075085209 0.00030616787 0.0012018591 0.00074452925 -10.227298 0 1724740 -10.227298 -10.227298 0.00016398797 0.00017984546 0.00023875842 7.3360047e-05 -10.227298 0 Loop time of 11.3219 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2265931679 -10.2272984877 -10.2272984877 Force two-norm initial, final = 0.0975167 1.14939e-06 Force max component initial, final = 0.0954377 6.255e-07 Final line search alpha, max atom move = 1 6.255e-07 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 97.56 Neigh | 0.048105 | 0.048105 | 0.048105 | 0.0 | 0.42 Comm | 0.063775 | 0.063775 | 0.063775 | 0.0 | 0.56 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.01 Other | | 0.1634 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138936 ave 138936 max 138936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138936 Ave neighs/atom = 1197.72 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 : 1724740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724740 -10.233809 -10.233809 -13.004472 0.16840046 0.19878868 -39.380604 -10.233809 0 1724800 -10.234604 -10.234604 -0.1533488 1.1084368 -1.02644 -0.54204326 -10.234604 0 1724900 -10.234654 -10.234654 0.10369603 0.056315876 0.13440494 0.12036726 -10.234654 0 1725000 -10.234654 -10.234654 0.00200805 -0.033782514 -0.0010105276 0.040817192 -10.234654 0 1725100 -10.234654 -10.234654 -0.00039049737 -0.00093608498 -0.0014567783 0.0012213711 -10.234654 0 1725200 -10.234654 -10.234654 -0.0015723271 -0.0019078145 -0.0017190708 -0.0010900958 -10.234654 0 1725267 -10.234654 -10.234654 0.00020822821 -2.0922506e-05 -5.6555772e-05 0.00070216292 -10.234654 0 Loop time of 8.14456 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2338094173 -10.2346543892 -10.2346543892 Force two-norm initial, final = 0.105441 1.85029e-06 Force max component initial, final = 0.103163 1.8395e-06 Final line search alpha, max atom move = 1 1.8395e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9042 | 7.9042 | 7.9042 | 0.0 | 97.05 Neigh | 0.074338 | 0.074338 | 0.074338 | 0.0 | 0.91 Comm | 0.047865 | 0.047865 | 0.047865 | 0.0 | 0.59 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Other | | 0.1175 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138962 ave 138962 max 138962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138962 Ave neighs/atom = 1197.95 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 : 1725267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725267 -10.241656 -10.241656 -13.813178 -0.9879544 0.6536827 -41.105262 -10.241656 0 1725300 -10.242512 -10.242512 6.2651349 0.2881679 3.2519998 15.255237 -10.242512 0 1725400 -10.242597 -10.242597 0.0064445557 0.066575199 -0.19639623 0.1491547 -10.242597 0 1725500 -10.242597 -10.242597 -0.01922027 0.008671472 -0.035090968 -0.031241314 -10.242597 0 1725600 -10.242597 -10.242597 -0.0070411968 -0.014857741 0.0022076853 -0.0084735348 -10.242597 0 1725700 -10.242597 -10.242597 0.0029630601 0.0060030689 0.0077770799 -0.0048909686 -10.242597 0 1725800 -10.242597 -10.242597 0.00052343832 -0.0070762918 0.0080619046 0.0005847022 -10.242597 0 1725900 -10.242597 -10.242597 0.0089625579 0.014918335 0.0033939681 0.0085753703 -10.242597 0 1726000 -10.242597 -10.242597 -0.0048830291 -0.0048648382 -0.0063597654 -0.0034244838 -10.242597 0 1726100 -10.242597 -10.242597 0.00033069552 0.00033678389 0.00021957779 0.00043572488 -10.242597 0 1726200 -10.242597 -10.242597 3.9676494e-05 2.9841697e-05 5.44035e-05 3.4784286e-05 -10.242597 0 1726300 -10.242597 -10.242597 2.1363893e-06 3.5638797e-06 1.5608668e-06 1.2844212e-06 -10.242597 0 1726329 -10.242597 -10.242597 8.8557694e-09 3.2744867e-07 3.9321235e-07 -6.9409372e-07 -10.242597 0 Loop time of 16.3618 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2416561847 -10.2425970031 -10.2425970031 Force two-norm initial, final = 0.110107 4.97046e-09 Force max component initial, final = 0.107618 1.81733e-09 Final line search alpha, max atom move = 0.5 9.08663e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.967 | 15.967 | 15.967 | 0.0 | 97.59 Neigh | 0.064641 | 0.064641 | 0.064641 | 0.0 | 0.40 Comm | 0.091999 | 0.091999 | 0.091999 | 0.0 | 0.56 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.2366 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139123 ave 139123 max 139123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139123 Ave neighs/atom = 1199.34 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 : 1726329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726329 -10.249761 -10.249761 -13.975659 -2.5804325 1.415218 -40.761762 -10.249761 0 1726400 -10.250682 -10.250682 -0.83466844 -1.7248565 -1.4879429 0.70879404 -10.250682 0 1726500 -10.250698 -10.250698 -0.17443109 -0.13253164 0.12241777 -0.5131794 -10.250698 0 1726600 -10.2507 -10.2507 -0.020678496 -0.21040575 0.27054737 -0.1221771 -10.2507 0 1726700 -10.250703 -10.250703 0.056224722 0.042962956 0.37843365 -0.25272244 -10.250703 0 1726800 -10.250704 -10.250704 -0.010836781 -0.015739247 0.0016990075 -0.018470103 -10.250704 0 1726900 -10.250704 -10.250704 -7.7165562e-05 -0.0013333074 -0.00017684778 0.0012786585 -10.250704 0 1727000 -10.250704 -10.250704 -4.8955503e-05 5.2268299e-05 -0.00014974519 -4.9389613e-05 -10.250704 0 1727100 -10.250704 -10.250704 -4.2852035e-05 -3.7336522e-05 -2.9917895e-05 -6.1301687e-05 -10.250704 0 1727200 -10.250704 -10.250704 -2.4421129e-06 -9.6392843e-07 5.8896703e-07 -6.9513774e-06 -10.250704 0 1727300 -10.250704 -10.250704 -4.209853e-07 -1.5336043e-07 -2.1240224e-07 -8.9719321e-07 -10.250704 0 1727396 -10.250704 -10.250704 3.354747e-11 6.7495769e-12 1.1108747e-10 -1.7194639e-11 -10.250704 0 Loop time of 16.5039 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2497609525 -10.250704245 -10.250704245 Force two-norm initial, final = 0.10943 2.93047e-12 Force max component initial, final = 0.106654 9.18761e-13 Final line search alpha, max atom move = 0.5 4.5938e-13 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 97.49 Neigh | 0.081636 | 0.081636 | 0.081636 | 0.0 | 0.49 Comm | 0.093781 | 0.093781 | 0.093781 | 0.0 | 0.57 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.2377 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139200 ave 139200 max 139200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139200 Ave neighs/atom = 1200 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 : 1727396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727396 -10.257479 -10.257479 -13.03747 -4.4162415 2.6204893 -37.316659 -10.257479 0 1727400 -10.257858 -10.257858 -14.198272 15.816084 -2.5747576 -55.836141 -10.257858 0 1727500 -10.258278 -10.258278 0.19997632 0.18155969 0.4292638 -0.010894515 -10.258278 0 1727600 -10.25828 -10.25828 0.16809152 -0.092391956 0.33760538 0.25906112 -10.25828 0 1727700 -10.25828 -10.25828 -0.037144885 0.067973424 -0.15923461 -0.020173475 -10.25828 0 1727800 -10.25828 -10.25828 -0.0097256742 -0.058604252 -0.012799525 0.042226754 -10.25828 0 1727900 -10.25828 -10.25828 0.011976776 0.014002016 0.0055367464 0.016391565 -10.25828 0 1728000 -10.25828 -10.25828 0.0059300124 0.0088979539 0.025284318 -0.016392235 -10.25828 0 1728100 -10.25828 -10.25828 0.00038766957 0.0066931645 -0.011526924 0.005996768 -10.25828 0 1728200 -10.25828 -10.25828 -4.2218798e-05 0.00028556291 -9.8584348e-05 -0.00031363495 -10.25828 0 1728300 -10.25828 -10.25828 -2.4346303e-07 -8.4814319e-07 -7.3875295e-07 8.5650705e-07 -10.25828 0 1728310 -10.25828 -10.25828 -1.899254e-07 9.8050661e-07 -6.8023461e-07 -8.7004819e-07 -10.25828 0 Loop time of 14.076 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2574787135 -10.2582803143 -10.2582803143 Force two-norm initial, final = 0.100857 4.41014e-09 Force max component initial, final = 0.0975822 2.56247e-09 Final line search alpha, max atom move = 1 2.56247e-09 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 97.69 Neigh | 0.041043 | 0.041043 | 0.041043 | 0.0 | 0.29 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 0.56 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.01 Other | | 0.2042 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 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 : 1728310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728310 -10.263882 -10.263882 -10.678128 -6.3811256 4.2888202 -29.942077 -10.263882 0 1728400 -10.264397 -10.264397 0.27759958 0.41514153 0.37920866 0.038448557 -10.264397 0 1728500 -10.264401 -10.264401 0.048928114 0.028035392 -0.023840039 0.14258899 -10.264401 0 1728600 -10.264401 -10.264401 -0.063145647 -0.11357151 0.022333778 -0.09819921 -10.264401 0 1728700 -10.264401 -10.264401 0.0048342643 0.0081908101 -0.0034791727 0.0097911557 -10.264401 0 1728800 -10.264401 -10.264401 0.010806406 0.010331537 0.010041063 0.012046617 -10.264401 0 1728900 -10.264401 -10.264401 -2.2804778e-05 -0.00065293248 -0.00054025754 0.0011247757 -10.264401 0 1729000 -10.264401 -10.264401 -2.5094578e-05 -2.9675203e-05 -2.202963e-05 -2.35789e-05 -10.264401 0 1729031 -10.264401 -10.264401 2.0196438e-07 -9.1542454e-07 2.3157728e-06 -7.9445514e-07 -10.264401 0 Loop time of 11.0726 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2638823954 -10.2644013319 -10.2644013319 Force two-norm initial, final = 0.0827139 1.48132e-08 Force max component initial, final = 0.0782572 6.04952e-09 Final line search alpha, max atom move = 0.5 3.02476e-09 Iterations, force evaluations = 721 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.809 | 10.809 | 10.809 | 0.0 | 97.62 Neigh | 0.040947 | 0.040947 | 0.040947 | 0.0 | 0.37 Comm | 0.062186 | 0.062186 | 0.062186 | 0.0 | 0.56 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.1598 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139496 ave 139496 max 139496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139496 Ave neighs/atom = 1202.55 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 : 1729031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729031 -10.267984 -10.267984 -6.8195379 -8.0756887 6.2688713 -18.651796 -10.267984 0 1729100 -10.268171 -10.268171 0.69198076 1.3618195 -0.52542904 1.2395518 -10.268171 0 1729200 -10.268183 -10.268183 -0.41614234 -0.99476476 0.08769082 -0.34135309 -10.268183 0 1729300 -10.268188 -10.268188 -0.01939005 0.2755802 -0.30133389 -0.032416456 -10.268188 0 1729400 -10.268189 -10.268189 0.051673458 0.31737265 -0.018373865 -0.14397841 -10.268189 0 1729500 -10.26819 -10.26819 -0.00057988645 -0.0011901842 0.0027288277 -0.0032783028 -10.26819 0 1729600 -10.26819 -10.26819 0.00023799585 0.00013675113 0.0004186023 0.00015863412 -10.26819 0 1729681 -10.26819 -10.26819 7.7843252e-08 -4.7573514e-06 1.1462769e-06 3.8446043e-06 -10.26819 0 Loop time of 10.0196 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2679842077 -10.2681897966 -10.2681897966 Force two-norm initial, final = 0.0567111 1.63459e-08 Force max component initial, final = 0.0487292 1.24273e-08 Final line search alpha, max atom move = 1 1.24273e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8004 | 9.8004 | 9.8004 | 0.0 | 97.81 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.19 Comm | 0.054868 | 0.054868 | 0.054868 | 0.0 | 0.55 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1449 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139516 ave 139516 max 139516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139516 Ave neighs/atom = 1202.72 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 : 1729681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729681 -10.269221 -10.269221 -2.0060558 -9.0624934 8.1880758 -5.1437498 -10.269221 0 1729700 -10.269246 -10.269246 0.4277403 0.34625186 2.0243139 -1.0873449 -10.269246 0 1729800 -10.269248 -10.269248 0.054536442 0.068147312 0.060131114 0.035330899 -10.269248 0 1729900 -10.269249 -10.269249 -0.019042237 0.0095782853 -0.022440662 -0.044264333 -10.269249 0 1730000 -10.269249 -10.269249 -0.047298714 -0.067309173 -0.032085836 -0.042501133 -10.269249 0 1730100 -10.269249 -10.269249 0.0014600464 -0.005128196 0.011076499 -0.0015681633 -10.269249 0 1730200 -10.269249 -10.269249 -0.011810158 -0.020529312 0.0019296316 -0.016830794 -10.269249 0 1730300 -10.269249 -10.269249 -0.0016470648 -0.0066141004 0.0019486619 -0.00027575589 -10.269249 0 1730400 -10.269249 -10.269249 -1.9024143e-05 0.0012355541 -0.0016022303 0.00030960381 -10.269249 0 1730500 -10.269249 -10.269249 0.00011701206 -1.8673328e-05 0.00024477178 0.00012493773 -10.269249 0 1730600 -10.269249 -10.269249 0.00016485455 0.00023104439 0.00010793763 0.00015558164 -10.269249 0 1730700 -10.269249 -10.269249 4.1888031e-05 1.6831417e-05 6.4385063e-05 4.4447612e-05 -10.269249 0 1730736 -10.269249 -10.269249 7.0237283e-08 5.3123913e-07 -2.9599425e-07 -2.453303e-08 -10.269249 0 Loop time of 16.2085 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2692214932 -10.2692488208 -10.2692488208 Force two-norm initial, final = 0.0348307 8.47779e-09 Force max component initial, final = 0.0236708 1.93905e-09 Final line search alpha, max atom move = 0.5 9.69523e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 97.96 Neigh | 0.0073249 | 0.0073249 | 0.0073249 | 0.0 | 0.05 Comm | 0.087604 | 0.087604 | 0.087604 | 0.0 | 0.54 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.01 Other | | 0.2341 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 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 : 1730736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730736 -10.267848 -10.267848 2.5425987 -9.1582317 9.4201072 7.3659207 -10.267848 0 1730800 -10.267886 -10.267886 -0.10344836 -0.19548206 -0.14052168 0.025658651 -10.267886 0 1730900 -10.267886 -10.267886 0.061144099 0.065171929 0.052602934 0.065657435 -10.267886 0 1731000 -10.267886 -10.267886 -0.04994724 -0.1247409 -0.081655247 0.056554423 -10.267886 0 1731100 -10.267886 -10.267886 -0.062375429 -0.072258848 -0.032564003 -0.082303437 -10.267886 0 1731200 -10.267887 -10.267887 -0.002887281 -0.0073109027 0.0054411896 -0.0067921298 -10.267887 0 1731300 -10.267887 -10.267887 -0.0020764032 -0.00014908893 -0.0062725741 0.00019245331 -10.267887 0 1731400 -10.267887 -10.267887 -0.00014596251 -0.00040662084 0.0002039242 -0.00023519088 -10.267887 0 1731442 -10.267887 -10.267887 -4.6803016e-07 5.2762233e-06 -9.429971e-06 2.7496572e-06 -10.267887 0 Loop time of 10.8854 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2678478694 -10.2678865409 -10.2678865409 Force two-norm initial, final = 0.0396349 8.5517e-07 Force max component initial, final = 0.0246032 1.81631e-07 Final line search alpha, max atom move = 0.5 9.08155e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 97.94 Neigh | 0.007436 | 0.007436 | 0.007436 | 0.0 | 0.07 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.54 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1571 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139518 ave 139518 max 139518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139518 Ave neighs/atom = 1202.74 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731442 -10.270546 -10.270546 -5.0217926 -0.90964578 -0.48236024 -13.673372 -10.270546 0 1731500 -10.270647 -10.270647 -0.099076623 -0.57802881 -0.93558402 1.216383 -10.270647 0 1731600 -10.27065 -10.27065 0.22627283 0.40895166 0.32292322 -0.053056389 -10.27065 0 1731700 -10.270651 -10.270651 0.002555454 -0.00044034387 0.056290395 -0.048183689 -10.270651 0 1731800 -10.270651 -10.270651 -0.013413531 -0.011971444 -0.01524148 -0.013027669 -10.270651 0 1731900 -10.270651 -10.270651 0.006728817 0.0053448935 0.0059214592 0.0089200984 -10.270651 0 1732000 -10.270651 -10.270651 -6.4989254e-06 2.3101763e-06 6.0661157e-05 -8.246811e-05 -10.270651 0 1732100 -10.270651 -10.270651 -9.2973674e-06 -1.525052e-05 -6.0550068e-06 -6.5865753e-06 -10.270651 0 1732148 -10.270651 -10.270651 -4.9674981e-08 -1.0928789e-06 1.2365851e-06 -2.9273106e-07 -10.270651 0 Loop time of 10.9125 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2705459916 -10.2706508148 -10.2706508148 Force two-norm initial, final = 0.0367498 7.63624e-09 Force max component initial, final = 0.0357146 3.22926e-09 Final line search alpha, max atom move = 0.5 1.61463e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 97.80 Neigh | 0.022402 | 0.022402 | 0.022402 | 0.0 | 0.21 Comm | 0.060163 | 0.060163 | 0.060163 | 0.0 | 0.55 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.01 Other | | 0.1571 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139566 ave 139566 max 139566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139566 Ave neighs/atom = 1203.16 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 : 1732148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732148 -10.267999 -10.267999 4.9676017 -9.2099297 10.521604 13.591131 -10.267999 0 1732200 -10.268098 -10.268098 -0.40115419 -0.54181949 0.10515499 -0.76679808 -10.268098 0 1732300 -10.2681 -10.2681 -0.078205436 -0.11833607 -0.073680896 -0.04259934 -10.2681 0 1732400 -10.2681 -10.2681 -0.14702128 -0.25248434 -0.20606046 0.017480967 -10.2681 0 1732500 -10.2681 -10.2681 -0.05457046 0.065414023 -0.014245227 -0.21488018 -10.2681 0 1732600 -10.268101 -10.268101 0.0020500616 0.012454709 -0.0116781 0.0053735753 -10.268101 0 1732700 -10.268101 -10.268101 -8.3710679e-05 -4.339783e-05 -0.00024083052 3.3096309e-05 -10.268101 0 1732800 -10.268101 -10.268101 -3.2699038e-05 -4.588105e-05 -3.1170961e-05 -2.1045103e-05 -10.268101 0 1732831 -10.268101 -10.268101 3.6351651e-05 6.9996472e-05 -1.3112076e-06 4.0369689e-05 -10.268101 0 Loop time of 10.5577 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2679987465 -10.2681005776 -10.2681005776 Force two-norm initial, final = 0.0515984 2.11742e-07 Force max component initial, final = 0.0354937 1.82872e-07 Final line search alpha, max atom move = 1 1.82872e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 97.83 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.18 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 0.55 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Other | | 0.1517 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139726 ave 139726 max 139726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139726 Ave neighs/atom = 1204.53 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 : 1732831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732831 -10.264436 -10.264436 6.9310206 -8.023117 9.9910312 18.825148 -10.264436 0 1732900 -10.264613 -10.264613 -0.063963097 0.8227092 -0.0020247048 -1.0125738 -10.264613 0 1733000 -10.264616 -10.264616 0.0019466844 -0.0033045612 -0.0045831683 0.013727783 -10.264616 0 1733100 -10.264616 -10.264616 0.002789054 -0.0083214355 0.0059943064 0.010694291 -10.264616 0 1733182 -10.264616 -10.264616 0.00072209257 0.0014843951 -9.7619853e-05 0.00077950249 -10.264616 0 Loop time of 5.43925 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2644358142 -10.2646158045 -10.2646158045 Force two-norm initial, final = 0.0605491 5.05716e-06 Force max component initial, final = 0.0491703 3.87881e-06 Final line search alpha, max atom move = 1 3.87881e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.316 | 5.316 | 5.316 | 0.0 | 97.73 Neigh | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.27 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 0.55 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.07804 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139686 ave 139686 max 139686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139686 Ave neighs/atom = 1204.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733182 -10.26074 -10.26074 7.4077849 -6.6194666 8.7794105 20.063411 -10.26074 0 1733200 -10.260912 -10.260912 0.17233252 0.54102008 0.05939544 -0.083417971 -10.260912 0 1733300 -10.260938 -10.260938 0.040613025 0.03649721 0.080587163 0.0047547018 -10.260938 0 1733400 -10.260938 -10.260938 0.054726028 -0.026039908 0.12728682 0.062931175 -10.260938 0 1733500 -10.260938 -10.260938 0.055929974 0.091765698 -0.046935995 0.12296022 -10.260938 0 1733600 -10.260939 -10.260939 -0.076956042 -0.029556888 -0.11343224 -0.087879003 -10.260939 0 1733700 -10.260939 -10.260939 -0.013470006 -0.0057980751 -0.030203009 -0.0044089354 -10.260939 0 1733800 -10.260939 -10.260939 -0.00013148569 -0.0013170239 -0.0018781971 0.0028007639 -10.260939 0 1733894 -10.260939 -10.260939 4.6425372e-08 4.3992275e-06 2.4967301e-06 -6.7566815e-06 -10.260939 0 Loop time of 10.9926 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.260739716 -10.2609385299 -10.2609385299 Force two-norm initial, final = 0.0609606 2.67493e-08 Force max component initial, final = 0.0524161 1.7651e-08 Final line search alpha, max atom move = 0.5 8.82552e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 97.77 Neigh | 0.026117 | 0.026117 | 0.026117 | 0.0 | 0.24 Comm | 0.060096 | 0.060096 | 0.060096 | 0.0 | 0.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.1584 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139674 ave 139674 max 139674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139674 Ave neighs/atom = 1204.09 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 : 1733894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733894 -10.257406 -10.257406 6.8175489 -5.2002459 7.1979231 18.45497 -10.257406 0 1733900 -10.257517 -10.257517 -2.4002189 -8.6848095 3.5350818 -2.050929 -10.257517 0 1734000 -10.257565 -10.257565 -0.2202485 -0.28613395 -0.87292438 0.49831283 -10.257565 0 1734100 -10.257571 -10.257571 -0.51369704 -0.45863417 -0.82788793 -0.25456903 -10.257571 0 1734200 -10.257572 -10.257572 0.20405753 0.067631026 0.2438945 0.30064705 -10.257572 0 1734300 -10.257573 -10.257573 0.019190112 0.17939727 -0.027484668 -0.094342266 -10.257573 0 1734400 -10.257573 -10.257573 -0.011607649 0.016350788 -0.0082038568 -0.042969878 -10.257573 0 1734500 -10.257573 -10.257573 -0.012289648 -0.012021719 -0.0044210821 -0.020426142 -10.257573 0 1734600 -10.257573 -10.257573 0.00019353217 0.011460376 -0.026431789 0.01555201 -10.257573 0 1734700 -10.257573 -10.257573 0.0021002107 0.0015881385 0.0030343456 0.0016781479 -10.257573 0 1734795 -10.257573 -10.257573 2.7951118e-05 5.9785293e-05 -1.351897e-06 2.5419959e-05 -10.257573 0 Loop time of 13.905 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 = -10.2574063213 -10.257573056 -10.257573056 Force two-norm initial, final = 0.0546282 2.23055e-07 Force max component initial, final = 0.0482256 1.5628e-07 Final line search alpha, max atom move = 1 1.5628e-07 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 97.90 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.11 Comm | 0.075278 | 0.075278 | 0.075278 | 0.0 | 0.54 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.01 Other | | 0.2008 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139600 ave 139600 max 139600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139600 Ave neighs/atom = 1203.45 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 : 1734795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734795 -10.254709 -10.254709 5.5811373 -3.8614072 5.4697243 15.135095 -10.254709 0 1734800 -10.254775 -10.254775 -15.013989 -21.168326 -8.8922217 -14.981418 -10.254775 0 1734900 -10.254821 -10.254821 -0.010677316 0.029491923 -0.026205792 -0.03531808 -10.254821 0 1735000 -10.254821 -10.254821 -0.044353898 -0.051202026 -0.027217915 -0.054641753 -10.254821 0 1735100 -10.254821 -10.254821 -0.0049668382 -0.023332753 -0.0001088122 0.0085410509 -10.254821 0 1735200 -10.254821 -10.254821 -0.00401932 -0.0057456901 -0.0034857313 -0.0028265386 -10.254821 0 1735300 -10.254821 -10.254821 -0.00021965624 -0.00038662176 -0.00052855098 0.00025620402 -10.254821 0 1735400 -10.254821 -10.254821 1.2843964e-07 -2.1508817e-06 -4.1397388e-07 2.9501745e-06 -10.254821 0 1735500 -10.254821 -10.254821 -7.5269684e-10 -2.3481212e-10 -5.7585593e-10 -1.4474225e-09 -10.254821 0 1735578 -10.254821 -10.254821 -4.0721444e-07 -4.1978702e-07 -4.8804461e-07 -3.1381168e-07 -10.254821 0 Loop time of 12.0705 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2547093842 -10.2548214461 -10.2548214461 Force two-norm initial, final = 0.0441697 1.87413e-09 Force max component initial, final = 0.0395593 1.27582e-09 Final line search alpha, max atom move = 1 1.27582e-09 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 97.84 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 0.16 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 0.55 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.1743 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139568 ave 139568 max 139568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139568 Ave neighs/atom = 1203.17 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 : 1735578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735578 -10.25279 -10.25279 3.9927847 -2.6047415 3.739014 10.844082 -10.25279 0 1735600 -10.252843 -10.252843 0.47674163 0.63958617 0.36179128 0.42884743 -10.252843 0 1735700 -10.252848 -10.252848 0.028096871 -0.079148937 0.035835338 0.12760421 -10.252848 0 1735800 -10.252849 -10.252849 0.026762068 0.022975363 0.024537414 0.032773428 -10.252849 0 1735900 -10.252849 -10.252849 0.010005236 0.02114235 0.010552187 -0.0016788288 -10.252849 0 1736000 -10.252849 -10.252849 0.008958309 0.0030652681 0.013048223 0.010761435 -10.252849 0 1736100 -10.252849 -10.252849 -0.0010008613 -0.0023256159 0.0014395237 -0.0021164917 -10.252849 0 1736200 -10.252849 -10.252849 -4.7358011e-06 -0.00032941425 -0.0003692368 0.00068444364 -10.252849 0 1736257 -10.252849 -10.252849 6.9656258e-05 8.1958472e-05 6.5698589e-05 6.1311713e-05 -10.252849 0 Loop time of 10.466 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2527904071 -10.2528485769 -10.2528485769 Force two-norm initial, final = 0.0314059 3.19029e-07 Force max component initial, final = 0.028349 2.14298e-07 Final line search alpha, max atom move = 1 2.14298e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 97.82 Neigh | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.18 Comm | 0.057288 | 0.057288 | 0.057288 | 0.0 | 0.55 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Other | | 0.1509 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139547 ave 139547 max 139547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139547 Ave neighs/atom = 1202.99 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 : 1736257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736257 -10.251719 -10.251719 2.24928 -1.3671636 2.0495371 6.0654664 -10.251719 0 1736300 -10.251737 -10.251737 0.08943548 0.45032808 0.13191417 -0.3139358 -10.251737 0 1736400 -10.251738 -10.251738 -0.027954232 -0.045359939 -0.027777917 -0.010724839 -10.251738 0 1736500 -10.251738 -10.251738 0.0091947476 0.034411012 -0.018464751 0.011637982 -10.251738 0 1736600 -10.251738 -10.251738 0.0041606265 0.0009343983 0.0077561479 0.0037913333 -10.251738 0 1736700 -10.251738 -10.251738 5.1508095e-05 -3.7825157e-06 0.0001875631 -2.9256299e-05 -10.251738 0 1736722 -10.251738 -10.251738 -8.3103069e-05 1.2988479e-05 -0.00010373654 -0.00015856115 -10.251738 0 Loop time of 7.16583 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 = -10.2517191681 -10.2517382561 -10.2517382561 Force two-norm initial, final = 0.0174973 5.04657e-07 Force max component initial, final = 0.0158588 4.1457e-07 Final line search alpha, max atom move = 1 4.1457e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0151 | 7.0151 | 7.0151 | 0.0 | 97.90 Neigh | 0.007534 | 0.007534 | 0.007534 | 0.0 | 0.11 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.54 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.1036 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139550 ave 139550 max 139550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139550 Ave neighs/atom = 1203.02 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736722 -10.251524 -10.251524 0.43553825 -0.26700357 0.3991182 1.1745001 -10.251524 0 1736800 -10.251525 -10.251525 -0.042770436 -0.054059907 -0.060760467 -0.013490933 -10.251525 0 1736900 -10.251525 -10.251525 -0.0010203074 0.00044575951 0.0021251053 -0.0056317872 -10.251525 0 1737000 -10.251525 -10.251525 0.00068485662 0.004460275 -0.00047295518 -0.0019327499 -10.251525 0 1737100 -10.251525 -10.251525 0.012263955 0.017120062 0.0099840688 0.0096877355 -10.251525 0 1737200 -10.251525 -10.251525 -0.00030024591 -0.0009078833 -0.00076693148 0.00077407705 -10.251525 0 1737300 -10.251525 -10.251525 2.3273587e-05 -9.9702603e-06 2.3986972e-05 5.5804049e-05 -10.251525 0 1737400 -10.251525 -10.251525 1.0376619e-06 1.1162458e-06 8.07452e-07 1.1892878e-06 -10.251525 0 1737500 -10.251525 -10.251525 3.8724031e-07 3.5315492e-07 6.5879469e-07 1.4977132e-07 -10.251525 0 1737559 -10.251525 -10.251525 3.9823946e-08 2.7142564e-08 6.8246446e-08 2.4082828e-08 -10.251525 0 Loop time of 12.8911 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 = -10.2515237815 -10.2515254002 -10.2515254002 Force two-norm initial, final = 0.00348059 2.22003e-10 Force max component initial, final = 0.00307109 1.78454e-10 Final line search alpha, max atom move = 1 1.78454e-10 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 0.54 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.1872 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139473 ave 139473 max 139473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139473 Ave neighs/atom = 1202.35 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737559 -10.252209 -10.252209 -1.3066593 0.88560979 -1.182458 -3.6231296 -10.252209 0 1737600 -10.252216 -10.252216 -0.12155426 0.037512356 -0.66742977 0.26525464 -10.252216 0 1737700 -10.252216 -10.252216 0.0023602587 0.0083201848 -0.040014177 0.038774768 -10.252216 0 1737800 -10.252216 -10.252216 0.0060165873 0.0060873875 0.0014811294 0.010481245 -10.252216 0 1737900 -10.252216 -10.252216 0.0015690175 0.0011732444 0.0021326694 0.0014011387 -10.252216 0 1738000 -10.252216 -10.252216 0.00026801492 0.00011787952 5.8740967e-05 0.00062742428 -10.252216 0 1738100 -10.252216 -10.252216 6.0750862e-05 -0.00014519737 -4.4402178e-05 0.00037185213 -10.252216 0 1738200 -10.252216 -10.252216 -2.4534735e-05 -0.00012558974 -0.0001545132 0.00020649874 -10.252216 0 1738265 -10.252216 -10.252216 -3.8708489e-08 -1.4446969e-07 8.5793153e-08 -5.7448931e-08 -10.252216 0 Loop time of 10.8706 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2522087382 -10.2522164787 -10.2522164787 Force two-norm initial, final = 0.0104792 4.97199e-08 Force max component initial, final = 0.00947394 1.45069e-08 Final line search alpha, max atom move = 0.5 7.25344e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 97.97 Neigh | 0.0037484 | 0.0037484 | 0.0037484 | 0.0 | 0.03 Comm | 0.058647 | 0.058647 | 0.058647 | 0.0 | 0.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.01 Other | | 0.1572 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139584 ave 139584 max 139584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139584 Ave neighs/atom = 1203.31 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 : 1738265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738265 -10.253755 -10.253755 -3.011853 1.9602119 -2.7557136 -8.2400571 -10.253755 0 1738300 -10.253789 -10.253789 0.12355785 0.20668486 0.10316619 0.060822504 -10.253789 0 1738400 -10.253791 -10.253791 0.035601329 0.056868434 0.016241744 0.033693809 -10.253791 0 1738500 -10.253791 -10.253791 0.015105738 0.01957199 0.019447069 0.0062981545 -10.253791 0 1738600 -10.253791 -10.253791 0.020824944 -0.00044161986 0.048178466 0.014737987 -10.253791 0 1738700 -10.253791 -10.253791 0.0011726679 0.0013136286 0.0011541717 0.0010502034 -10.253791 0 1738800 -10.253791 -10.253791 -0.00015234927 -0.00010663938 -0.00024917287 -0.00010123555 -10.253791 0 1738879 -10.253791 -10.253791 2.4707896e-07 -2.6922962e-06 8.4959803e-07 2.583935e-06 -10.253791 0 Loop time of 9.46999 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2537551991 -10.2537913077 -10.2537913077 Force two-norm initial, final = 0.02379 1.07301e-08 Force max component initial, final = 0.0215455 7.03862e-09 Final line search alpha, max atom move = 1 7.03862e-09 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2613 | 9.2613 | 9.2613 | 0.0 | 97.80 Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 0.20 Comm | 0.052104 | 0.052104 | 0.052104 | 0.0 | 0.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1369 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139522 ave 139522 max 139522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139522 Ave neighs/atom = 1202.78 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 : 1738879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738879 -10.256111 -10.256111 -4.5143972 3.1002341 -4.2843384 -12.359087 -10.256111 0 1738900 -10.256184 -10.256184 -0.33700037 -1.3362234 1.7050055 -1.3797832 -10.256184 0 1739000 -10.256193 -10.256193 -0.031467095 -0.051185842 -0.036305143 -0.0069102989 -10.256193 0 1739100 -10.256193 -10.256193 -0.011936286 -0.011979367 -0.0042931426 -0.019536349 -10.256193 0 1739200 -10.256193 -10.256193 -0.00584424 -0.00583132 -0.0025030485 -0.0091983515 -10.256193 0 1739300 -10.256193 -10.256193 -0.00089401044 0.00018193355 0.0038774901 -0.0067414549 -10.256193 0 1739400 -10.256193 -10.256193 0.0026065401 0.0023202582 0.003513507 0.0019858552 -10.256193 0 1739500 -10.256193 -10.256193 0.0020837825 0.001357944 0.0021487207 0.0027446827 -10.256193 0 1739600 -10.256193 -10.256193 -0.0013433929 0.00091410618 -0.0015408179 -0.003403467 -10.256193 0 1739633 -10.256193 -10.256193 2.699522e-05 -8.3061096e-06 -0.00010464308 0.00019393485 -10.256193 0 Loop time of 11.6375 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2561110859 -10.2561926815 -10.2561926815 Force two-norm initial, final = 0.0358864 8.15319e-07 Force max component initial, final = 0.0323121 5.07044e-07 Final line search alpha, max atom move = 1 5.07044e-07 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 97.84 Neigh | 0.018896 | 0.018896 | 0.018896 | 0.0 | 0.16 Comm | 0.063777 | 0.063777 | 0.063777 | 0.0 | 0.55 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.01 Other | | 0.1682 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139528 ave 139528 max 139528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139528 Ave neighs/atom = 1202.83 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 : 1739633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739633 -10.259165 -10.259165 -5.7599275 4.2053598 -5.7914584 -15.693684 -10.259165 0 1739700 -10.259297 -10.259297 -0.20640274 -0.1748267 -0.24710014 -0.1972814 -10.259297 0 1739800 -10.259299 -10.259299 -0.092678762 0.016556561 -0.1460359 -0.14855695 -10.259299 0 1739900 -10.259299 -10.259299 -0.063227267 -0.060735368 -0.17506067 0.046114236 -10.259299 0 1740000 -10.2593 -10.2593 -0.001566935 0.065789549 -0.062417754 -0.0080725998 -10.2593 0 1740100 -10.2593 -10.2593 0.016973073 -0.0014459902 0.036230389 0.016134821 -10.2593 0 1740200 -10.2593 -10.2593 0.0058135574 0.01634728 -0.0040465455 0.005139938 -10.2593 0 1740300 -10.2593 -10.2593 0.0016305388 -0.0035023432 0.0062050006 0.002188959 -10.2593 0 1740400 -10.2593 -10.2593 -0.00067520796 -0.00077362703 -0.0004497533 -0.00080224355 -10.2593 0 1740410 -10.2593 -10.2593 -3.2507672e-06 -5.277569e-06 -1.866791e-05 1.4193178e-05 -10.2593 0 Loop time of 11.985 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 = -10.2591653688 -10.259299572 -10.259299572 Force two-norm initial, final = 0.0460275 1.50427e-07 Force max component initial, final = 0.0410233 4.87901e-08 Final line search alpha, max atom move = 1 4.87901e-08 Iterations, force evaluations = 777 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 97.73 Neigh | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.27 Comm | 0.066115 | 0.066115 | 0.066115 | 0.0 | 0.55 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.1726 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139565 ave 139565 max 139565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139565 Ave neighs/atom = 1203.15 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740410 -10.262707 -10.262707 -6.5665846 5.3816747 -7.2174451 -17.863983 -10.262707 0 1740500 -10.262883 -10.262883 -0.024776987 0.17458425 -0.23333684 -0.015578366 -10.262883 0 1740600 -10.262883 -10.262883 0.062624581 -0.015136185 0.14333159 0.059678335 -10.262883 0 1740700 -10.262884 -10.262884 0.032732 0.13831119 -0.065405632 0.02529044 -10.262884 0 1740800 -10.262884 -10.262884 -0.0097326059 -0.020043695 0.072481631 -0.081635753 -10.262884 0 1740900 -10.262884 -10.262884 -0.020767771 -0.021978917 -0.021642173 -0.018682222 -10.262884 0 1741000 -10.262884 -10.262884 0.00031742241 0.00073938822 -0.0027755627 0.0029884417 -10.262884 0 1741100 -10.262884 -10.262884 0.002856316 0.004632146 0.002443078 0.001493724 -10.262884 0 1741200 -10.262884 -10.262884 -0.001172197 -0.0014783088 -0.0014911658 -0.00054711623 -10.262884 0 1741300 -10.262884 -10.262884 0.00041529592 1.6640286e-05 0.00026467667 0.00096457081 -10.262884 0 1741400 -10.262884 -10.262884 0.00020223505 0.00069392441 0.0003968242 -0.00048404348 -10.262884 0 1741477 -10.262884 -10.262884 -3.6988191e-07 2.0363044e-06 -3.2739873e-06 1.2803719e-07 -10.262884 0 Loop time of 16.4465 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2627072987 -10.2628838858 -10.2628838858 Force two-norm initial, final = 0.0533376 1.05044e-07 Force max component initial, final = 0.0466867 1.97415e-08 Final line search alpha, max atom move = 0.5 9.87076e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.092 | 16.092 | 16.092 | 0.0 | 97.84 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 0.16 Comm | 0.090134 | 0.090134 | 0.090134 | 0.0 | 0.55 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.2367 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139574 ave 139574 max 139574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139574 Ave neighs/atom = 1203.22 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 : 1741477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741477 -10.266361 -10.266361 -6.620556 6.6748895 -8.4822799 -18.054278 -10.266361 0 1741500 -10.266527 -10.266527 0.16246134 0.50786688 -0.074590651 0.054107792 -10.266527 0 1741600 -10.266545 -10.266545 0.12670599 -0.065197613 0.010405015 0.43491056 -10.266545 0 1741700 -10.266545 -10.266545 0.035188073 0.033318211 -0.026086539 0.098332547 -10.266545 0 1741800 -10.266545 -10.266545 0.026945368 0.066347399 -0.033595631 0.048084336 -10.266545 0 1741900 -10.266545 -10.266545 0.0015985265 0.0055926785 0.0028670484 -0.0036641473 -10.266545 0 1742000 -10.266545 -10.266545 -0.0031462191 -0.0014559462 0.0011546649 -0.0091373761 -10.266545 0 1742100 -10.266545 -10.266545 -0.0061597857 -0.0082090365 -0.0071890642 -0.0030812565 -10.266545 0 1742200 -10.266545 -10.266545 -5.1156788e-05 -6.2214364e-05 -9.8089091e-06 -8.144709e-05 -10.266545 0 1742300 -10.266545 -10.266545 -1.5897805e-05 -5.7576809e-05 5.2241308e-05 -4.2357913e-05 -10.266545 0 1742400 -10.266545 -10.266545 -1.1028833e-06 -3.0961112e-06 1.9183242e-06 -2.1308628e-06 -10.266545 0 1742500 -10.266545 -10.266545 9.9674731e-10 -1.7979379e-08 5.1629277e-08 -3.0659655e-08 -10.266545 0 1742540 -10.266545 -10.266545 3.5795829e-09 3.6456104e-09 2.8930828e-09 4.2000555e-09 -10.266545 0 Loop time of 16.3873 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2663611899 -10.266545171 -10.266545171 Force two-norm initial, final = 0.0560033 9.83557e-11 Force max component initial, final = 0.0471728 1.97917e-11 Final line search alpha, max atom move = 0.5 9.89585e-12 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 97.84 Neigh | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.16 Comm | 0.089445 | 0.089445 | 0.089445 | 0.0 | 0.55 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.2366 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139575 ave 139575 max 139575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139575 Ave neighs/atom = 1203.23 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 : 1742540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742540 -10.269516 -10.269516 -5.6123158 7.9653818 -9.4542714 -15.348058 -10.269516 0 1742600 -10.26965 -10.26965 0.053878435 0.10952786 0.054531519 -0.0024240727 -10.26965 0 1742700 -10.269653 -10.269653 0.0013138906 0.12491377 -0.0029247524 -0.11804735 -10.269653 0 1742800 -10.269653 -10.269653 -0.018264799 -0.036524729 -0.017779391 -0.00049027735 -10.269653 0 1742900 -10.269653 -10.269653 0.0018146137 0.0013053509 0.00064689094 0.0034915992 -10.269653 0 1742919 -10.269653 -10.269653 0.00083774777 0.00063196364 0.00094892203 0.00093235764 -10.269653 0 Loop time of 5.8509 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2695163233 -10.2696530338 -10.2696530338 Force two-norm initial, final = 0.0523009 4.88295e-06 Force max component initial, final = 0.0400925 2.47874e-06 Final line search alpha, max atom move = 1 2.47874e-06 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7189 | 5.7189 | 5.7189 | 0.0 | 97.74 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.26 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 0.55 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.08426 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 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 : 1742919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742919 -10.271312 -10.271312 -3.089245 9.1939547 -9.8796564 -8.5820333 -10.271312 0 1743000 -10.271361 -10.271361 0.16731337 0.18444488 -0.035465159 0.35296038 -10.271361 0 1743100 -10.271362 -10.271362 -0.041459902 0.067788644 -0.062434618 -0.12973373 -10.271362 0 1743200 -10.271362 -10.271362 -0.047580868 -0.045866369 -0.10756573 0.010689493 -10.271362 0 1743300 -10.271362 -10.271362 -0.017108776 -0.0075139856 -0.034628101 -0.0091842416 -10.271362 0 1743400 -10.271362 -10.271362 -0.016219195 -0.0060149977 -0.0091593734 -0.033483213 -10.271362 0 1743500 -10.271362 -10.271362 0.033755285 0.029530327 0.0056255077 0.066110021 -10.271362 0 1743600 -10.271362 -10.271362 -0.012376752 -0.0086865799 -0.0026768025 -0.025766875 -10.271362 0 1743700 -10.271362 -10.271362 -0.00069888589 -0.0089870099 0.014617312 -0.0077269596 -10.271362 0 1743800 -10.271362 -10.271362 0.00015769842 -8.5157371e-05 5.2559889e-05 0.00050569273 -10.271362 0 1743846 -10.271362 -10.271362 -0.00021267381 -0.00022087493 8.2536023e-05 -0.00049968253 -10.271362 0 Loop time of 14.2587 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2713116141 -10.2713620277 -10.2713620277 Force two-norm initial, final = 0.0421172 1.44766e-06 Force max component initial, final = 0.0258028 1.30508e-06 Final line search alpha, max atom move = 1 1.30508e-06 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 97.95 Neigh | 0.0075397 | 0.0075397 | 0.0075397 | 0.0 | 0.05 Comm | 0.077345 | 0.077345 | 0.077345 | 0.0 | 0.54 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.01 Other | | 0.2059 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139362 ave 139362 max 139362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139362 Ave neighs/atom = 1201.4 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743846 -10.270794 -10.270794 1.1097358 10.075254 -9.5094174 2.7633703 -10.270794 0 1743900 -10.270811 -10.270811 0.06398183 0.038135339 0.041874959 0.11193519 -10.270811 0 1744000 -10.270812 -10.270812 0.109592 0.10477402 0.15078278 0.073219181 -10.270812 0 1744100 -10.270812 -10.270812 0.022529445 0.031484434 0.045443127 -0.0093392266 -10.270812 0 1744200 -10.270812 -10.270812 0.0013278217 0.0022844762 0.00026059404 0.0014383947 -10.270812 0 1744300 -10.270812 -10.270812 -0.02581383 0.0041445128 -0.051896446 -0.029689557 -10.270812 0 1744400 -10.270812 -10.270812 -0.014675614 -0.033011915 0.0018379542 -0.012852882 -10.270812 0 1744500 -10.270812 -10.270812 -0.0034611249 -0.0041542108 -0.0014239211 -0.0048052427 -10.270812 0 1744600 -10.270812 -10.270812 -0.0058852061 0.0063652364 -0.019308113 -0.0047127415 -10.270812 0 1744700 -10.270812 -10.270812 -4.2371044e-05 -3.7788698e-05 -5.214055e-05 -3.7183884e-05 -10.270812 0 1744753 -10.270812 -10.270812 -2.523653e-06 7.8624231e-06 3.5918302e-05 -5.1351684e-05 -10.270812 0 Loop time of 13.9537 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2707943739 -10.2708121216 -10.2708121216 Force two-norm initial, final = 0.0370027 1.73126e-07 Force max component initial, final = 0.026311 1.34101e-07 Final line search alpha, max atom move = 1 1.34101e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 97.97 Neigh | 0.0056336 | 0.0056336 | 0.0056336 | 0.0 | 0.04 Comm | 0.075361 | 0.075361 | 0.075361 | 0.0 | 0.54 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.2018 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139396 ave 139396 max 139396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139396 Ave neighs/atom = 1201.69 Neighbor list builds = 3 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 : 1744753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744753 -10.267358 -10.267358 6.503533 10.134189 -8.2359958 17.612406 -10.267358 0 1744800 -10.267522 -10.267522 1.4400118 1.4483576 1.3846077 1.48707 -10.267522 0 1744900 -10.267527 -10.267527 0.0033984094 0.050680795 -0.094870488 0.054384922 -10.267527 0 1745000 -10.267527 -10.267527 -0.1277142 -0.036801535 -0.31299942 -0.033341643 -10.267527 0 1745100 -10.267527 -10.267527 -0.0027864007 -0.005064761 -0.006682314 0.0033878729 -10.267527 0 1745200 -10.267527 -10.267527 0.00052938318 0.0019835477 0.0010688102 -0.0014642084 -10.267527 0 1745300 -10.267527 -10.267527 0.00011940111 4.5467932e-05 0.00011780938 0.00019492603 -10.267527 0 1745400 -10.267527 -10.267527 1.1565905e-07 2.2601967e-07 1.1589234e-07 5.0651288e-09 -10.267527 0 1745481 -10.267527 -10.267527 -3.5139236e-08 -5.0941004e-08 -4.5257728e-09 -4.9950931e-08 -10.267527 0 Loop time of 11.186 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2673577876 -10.2675269403 -10.2675269403 Force two-norm initial, final = 0.0582993 2.73401e-10 Force max component initial, final = 0.0459955 1.33041e-10 Final line search alpha, max atom move = 0.5 6.65207e-11 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 97.90 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 0.10 Comm | 0.060416 | 0.060416 | 0.060416 | 0.0 | 0.54 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.01 Other | | 0.162 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139445 ave 139445 max 139445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139445 Ave neighs/atom = 1202.11 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 : 1745481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745481 -10.261204 -10.261204 11.857911 9.1106203 -6.3646042 32.827716 -10.261204 0 1745500 -10.261665 -10.261665 -1.0053616 -1.9031417 -2.5540699 1.4411267 -10.261665 0 1745600 -10.261716 -10.261716 -0.29253232 -0.50659322 -0.069466952 -0.3015368 -10.261716 0 1745700 -10.261717 -10.261717 -0.17744888 -0.30134825 -0.032062631 -0.19893575 -10.261717 0 1745800 -10.261719 -10.261719 -0.18016172 -0.2734837 -0.028769169 -0.23823229 -10.261719 0 1745900 -10.261723 -10.261723 -0.09076726 -0.13561612 -0.10672912 -0.029956538 -10.261723 0 1746000 -10.261723 -10.261723 -0.1150881 -0.12623976 -0.12977543 -0.089249113 -10.261723 0 1746100 -10.261723 -10.261723 0.023946239 0.018598092 0.041814222 0.011426404 -10.261723 0 1746200 -10.261723 -10.261723 0.0052670603 -0.00079957652 -0.00031001272 0.01691077 -10.261723 0 1746300 -10.261723 -10.261723 -4.0603642e-05 -0.00025689051 -0.00020892504 0.00034400463 -10.261723 0 1746400 -10.261723 -10.261723 -0.00058785633 -0.00067806961 -0.0006023521 -0.00048314729 -10.261723 0 1746500 -10.261723 -10.261723 -2.6054182e-06 3.2617019e-06 8.9750656e-06 -2.0053022e-05 -10.261723 0 1746538 -10.261723 -10.261723 -9.6007342e-12 5.9480319e-08 -6.0145377e-08 6.3625637e-10 -10.261723 0 Loop time of 16.2431 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2612041906 -10.2617227865 -10.2617227865 Force two-norm initial, final = 0.0926788 7.70493e-10 Force max component initial, final = 0.0857484 1.80849e-10 Final line search alpha, max atom move = 0.5 9.04243e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.884 | 15.884 | 15.884 | 0.0 | 97.79 Neigh | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.21 Comm | 0.089064 | 0.089064 | 0.089064 | 0.0 | 0.55 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.2347 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139371 ave 139371 max 139371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139371 Ave neighs/atom = 1201.47 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 : 1746538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746538 -10.253296 -10.253296 15.878122 7.1072806 -4.3467937 44.873878 -10.253296 0 1746600 -10.254185 -10.254185 1.7758087 2.8443405 2.2937403 0.18934532 -10.254185 0 1746700 -10.254196 -10.254196 0.15167875 0.29663069 0.30774766 -0.14934209 -10.254196 0 1746800 -10.254197 -10.254197 0.15303394 0.31119377 0.30809191 -0.16018386 -10.254197 0 1746900 -10.254197 -10.254197 -0.040316499 -0.052093747 0.049215054 -0.1180708 -10.254197 0 1747000 -10.254197 -10.254197 -0.072362573 -0.046360828 -0.10923507 -0.061491817 -10.254197 0 1747100 -10.254197 -10.254197 -0.038362169 -0.029023644 -0.017745796 -0.068317069 -10.254197 0 1747200 -10.254197 -10.254197 -0.00038443092 0.012433789 -0.0075581146 -0.0060289674 -10.254197 0 1747300 -10.254197 -10.254197 -0.00075960644 -0.0010185261 -0.001002471 -0.0002578222 -10.254197 0 1747400 -10.254197 -10.254197 -0.00047180957 0.00043899895 0.0004696977 -0.0023241253 -10.254197 0 1747500 -10.254197 -10.254197 0.00012379717 -1.3483225e-05 4.7199042e-06 0.00038015482 -10.254197 0 1747600 -10.254197 -10.254197 -3.7243604e-05 -5.8674923e-05 -1.7283864e-05 -3.5772026e-05 -10.254197 0 1747700 -10.254197 -10.254197 -3.5664729e-06 1.4083463e-06 -1.5308508e-05 3.200743e-06 -10.254197 0 1747800 -10.254197 -10.254197 3.7477286e-06 5.5048086e-06 1.8128051e-06 3.925572e-06 -10.254197 0 1747823 -10.254197 -10.254197 -2.1579234e-07 -3.6358387e-07 4.9438453e-07 -7.7817767e-07 -10.254197 0 Loop time of 19.7386 on 1 procs for 1285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2532960522 -10.2541974226 -10.2541974226 Force two-norm initial, final = 0.122204 2.59947e-09 Force max component initial, final = 0.117257 2.03318e-09 Final line search alpha, max atom move = 1 2.03318e-09 Iterations, force evaluations = 1285 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 97.84 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 0.15 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.55 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.01 Other | | 0.2864 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139253 ave 139253 max 139253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139253 Ave neighs/atom = 1200.46 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 : 1747823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747823 -10.244769 -10.244769 17.906386 4.6660322 -2.6842158 51.737342 -10.244769 0 1747900 -10.245896 -10.245896 -0.6265891 -0.29077651 0.039106353 -1.6280971 -10.245896 0 1748000 -10.245908 -10.245908 0.14287244 0.37995301 0.018856268 0.029808048 -10.245908 0 1748100 -10.245908 -10.245908 0.059746907 0.11998181 0.080674038 -0.021415124 -10.245908 0 1748200 -10.245908 -10.245908 0.0038792128 0.046699302 -0.045493275 0.010431612 -10.245908 0 1748300 -10.245908 -10.245908 -0.0046315998 -0.00050510655 -0.0090730071 -0.0043166857 -10.245908 0 1748400 -10.245908 -10.245908 -0.0012352316 -0.0016523327 0.00036863867 -0.0024220009 -10.245908 0 1748500 -10.245908 -10.245908 0.00036177284 0.0007730812 0.00070703701 -0.00039479968 -10.245908 0 1748600 -10.245908 -10.245908 0.00018985946 0.00019727212 0.0001366547 0.00023565157 -10.245908 0 1748622 -10.245908 -10.245908 -0.00010111803 -0.00014066072 -0.000207407 4.4713616e-05 -10.245908 0 Loop time of 12.2702 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2447690305 -10.2459083215 -10.2459083215 Force two-norm initial, final = 0.139308 6.84374e-07 Force max component initial, final = 0.13526 5.4255e-07 Final line search alpha, max atom move = 1 5.4255e-07 Iterations, force evaluations = 799 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 97.61 Neigh | 0.04667 | 0.04667 | 0.04667 | 0.0 | 0.38 Comm | 0.068386 | 0.068386 | 0.068386 | 0.0 | 0.56 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.1772 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139153 ave 139153 max 139153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139153 Ave neighs/atom = 1199.59 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748622 -10.23645 -10.23645 18.158229 2.3709589 -1.4684713 53.5722 -10.23645 0 1748700 -10.237617 -10.237617 -2.6008133 -2.3205 -0.60090708 -4.881033 -10.237617 0 1748800 -10.237633 -10.237633 -0.04290632 -0.0098461423 -0.0044271012 -0.11444572 -10.237633 0 1748900 -10.237633 -10.237633 -0.032771931 -0.033823219 -0.033320542 -0.031172031 -10.237633 0 1749000 -10.237634 -10.237634 0.0091537835 -0.0079012942 0.014504649 0.020857995 -10.237634 0 1749100 -10.237634 -10.237634 0.018092533 0.040094706 0.012262548 0.0019203447 -10.237634 0 1749200 -10.237634 -10.237634 0.0009716449 6.1236122e-05 0.0013727682 0.0014809303 -10.237634 0 1749300 -10.237634 -10.237634 0.00010887456 0.00016745072 5.1704042e-05 0.00010746892 -10.237634 0 1749347 -10.237634 -10.237634 -5.7289078e-07 -4.5088051e-06 -2.5952467e-06 5.3853795e-06 -10.237634 0 Loop time of 11.1615 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2364495914 -10.237633552 -10.237633552 Force two-norm initial, final = 0.143664 3.20712e-07 Force max component initial, final = 0.140139 7.11784e-08 Final line search alpha, max atom move = 0.5 3.55892e-08 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 97.45 Neigh | 0.060004 | 0.060004 | 0.060004 | 0.0 | 0.54 Comm | 0.06313 | 0.06313 | 0.06313 | 0.0 | 0.57 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.01 Other | | 0.161 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139113 ave 139113 max 139113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139113 Ave neighs/atom = 1199.25 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 : 1749347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749347 -10.228785 -10.228785 17.177778 0.53537723 -0.72480962 51.722767 -10.228785 0 1749400 -10.229843 -10.229843 -0.25182064 -0.36024298 -0.55063121 0.15541226 -10.229843 0 1749500 -10.22987 -10.22987 -0.018150796 -0.013016618 -0.023272413 -0.018163357 -10.22987 0 1749600 -10.22987 -10.22987 0.039136323 0.047714211 -0.020137561 0.08983232 -10.22987 0 1749700 -10.22987 -10.22987 2.8572829e-05 -0.0088484952 0.0099905025 -0.0010562888 -10.22987 0 1749800 -10.22987 -10.22987 0.0027826161 0.010908676 0.0039109326 -0.0064717606 -10.22987 0 1749900 -10.22987 -10.22987 0.0025992019 0.002054852 0.0033255353 0.0024172185 -10.22987 0 1750000 -10.22987 -10.22987 0.0004183065 -4.7651399e-05 -0.00062063513 0.001923206 -10.22987 0 1750063 -10.22987 -10.22987 9.509968e-07 -1.818193e-05 -2.7742122e-05 4.8777042e-05 -10.22987 0 Loop time of 10.9923 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.228784836 -10.2298700343 -10.2298700343 Force two-norm initial, final = 0.138527 9.18444e-07 Force max component initial, final = 0.135384 2.09981e-07 Final line search alpha, max atom move = 0.5 1.04991e-07 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.73 | 10.73 | 10.73 | 0.0 | 97.61 Neigh | 0.04117 | 0.04117 | 0.04117 | 0.0 | 0.37 Comm | 0.061564 | 0.061564 | 0.061564 | 0.0 | 0.56 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.01 Other | | 0.159 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138989 ave 138989 max 138989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138989 Ave neighs/atom = 1198.18 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750063 -10.221966 -10.221966 15.543094 -0.75207566 -0.25919427 47.640551 -10.221966 0 1750100 -10.222824 -10.222824 0.90513203 1.4282977 0.33397662 0.95312175 -10.222824 0 1750200 -10.222879 -10.222879 0.08499167 0.021366561 0.21465167 0.018956777 -10.222879 0 1750300 -10.22288 -10.22288 0.055160231 0.077921659 0.11164246 -0.024083429 -10.22288 0 1750400 -10.22288 -10.22288 0.020949422 0.060423615 -0.027772412 0.030197062 -10.22288 0 1750500 -10.22288 -10.22288 -0.0035963664 -0.0041601208 -0.0011394993 -0.0054894791 -10.22288 0 1750600 -10.22288 -10.22288 -0.00066008363 -0.0020416267 -0.00076299803 0.00082437387 -10.22288 0 1750654 -10.22288 -10.22288 -3.6850742e-05 0.00018440969 -0.00010092539 -0.00019403652 -10.22288 0 Loop time of 9.12064 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2219656965 -10.2228802624 -10.2228802624 Force two-norm initial, final = 0.127581 9.83841e-07 Force max component initial, final = 0.124776 5.08186e-07 Final line search alpha, max atom move = 0.5 2.54093e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8881 | 8.8881 | 8.8881 | 0.0 | 97.45 Neigh | 0.048609 | 0.048609 | 0.048609 | 0.0 | 0.53 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 0.57 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.01 Other | | 0.1313 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138901 ave 138901 max 138901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138901 Ave neighs/atom = 1197.42 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 : 1750654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750654 -10.216047 -10.216047 13.618952 -1.5167162 -0.0081697002 42.381742 -10.216047 0 1750700 -10.216742 -10.216742 0.42078041 0.47215583 0.10447161 0.6857138 -10.216742 0 1750800 -10.216771 -10.216771 -0.22024608 -0.21501579 0.16895398 -0.61467644 -10.216771 0 1750900 -10.216772 -10.216772 0.076635093 0.091131947 0.12987474 0.0088985963 -10.216772 0 1751000 -10.216772 -10.216772 -9.9561362e-05 -0.051495071 -0.012227946 0.063424333 -10.216772 0 1751100 -10.216772 -10.216772 0.0047528563 0.11786303 -0.065797282 -0.037807182 -10.216772 0 1751200 -10.216772 -10.216772 0.0035958429 0.010456155 -0.0051477129 0.0054790867 -10.216772 0 1751300 -10.216772 -10.216772 -0.0018044544 0.0028495071 -0.0067626705 -0.0015001997 -10.216772 0 1751400 -10.216772 -10.216772 0.00015634473 -0.00017400941 0.00080156095 -0.00015851735 -10.216772 0 1751500 -10.216772 -10.216772 -1.6310281e-05 -0.00012113405 3.2733769e-05 3.9469443e-05 -10.216772 0 1751600 -10.216772 -10.216772 6.6319918e-08 -1.449144e-07 5.4079048e-07 -1.9691633e-07 -10.216772 0 1751700 -10.216772 -10.216772 -6.1194244e-08 -1.1520826e-07 -9.1058606e-08 2.2684134e-08 -10.216772 0 1751724 -10.216772 -10.216772 -2.3602385e-10 4.3435248e-09 -4.2755189e-09 -7.7607739e-10 -10.216772 0 Loop time of 16.4047 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2160473011 -10.2167718707 -10.2167718707 Force two-norm initial, final = 0.113547 6.90368e-11 Force max component initial, final = 0.111066 1.47342e-11 Final line search alpha, max atom move = 0.5 7.36711e-12 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.042 | 16.042 | 16.042 | 0.0 | 97.79 Neigh | 0.033685 | 0.033685 | 0.033685 | 0.0 | 0.21 Comm | 0.090446 | 0.090446 | 0.090446 | 0.0 | 0.55 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.2372 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 1196.77 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 : 1751724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751724 -10.211022 -10.211022 11.610971 -1.8930256 0.099720942 36.626219 -10.211022 0 1751800 -10.211551 -10.211551 0.03086261 -0.79713233 0.83455529 0.055164867 -10.211551 0 1751900 -10.211562 -10.211562 0.028192935 0.25495491 -0.11541526 -0.054960835 -10.211562 0 1752000 -10.211565 -10.211565 -0.13256276 -0.41846975 0.26715378 -0.2463723 -10.211565 0 1752100 -10.211566 -10.211566 -0.14918542 -0.086007114 -0.27235751 -0.089191637 -10.211566 0 1752200 -10.211566 -10.211566 0.0087632295 -0.00019204921 0.005556629 0.020925109 -10.211566 0 1752300 -10.211566 -10.211566 -0.009115374 -0.0087318917 -0.0087426954 -0.0098715347 -10.211566 0 1752400 -10.211566 -10.211566 -0.0025718893 -0.003869583 -0.0035961755 -0.00024990952 -10.211566 0 1752500 -10.211566 -10.211566 0.0033553303 0.00013460762 0.002354967 0.0075764163 -10.211566 0 1752600 -10.211566 -10.211566 -0.0016262258 -0.0012605308 -0.0024243079 -0.0011938386 -10.211566 0 1752700 -10.211566 -10.211566 -0.00042279125 0.00031598127 0.0010616306 -0.0026459856 -10.211566 0 1752791 -10.211566 -10.211566 -1.5404196e-06 6.4075774e-08 3.3522653e-06 -8.0375997e-06 -10.211566 0 Loop time of 16.3498 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2110215983 -10.2115656674 -10.2115656674 Force two-norm initial, final = 0.09819 1.27619e-07 Force max component initial, final = 0.0960341 3.31614e-08 Final line search alpha, max atom move = 0.5 1.65807e-08 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.991 | 15.991 | 15.991 | 0.0 | 97.81 Neigh | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.19 Comm | 0.089916 | 0.089916 | 0.089916 | 0.0 | 0.55 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.01 Other | | 0.2363 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138850 ave 138850 max 138850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138850 Ave neighs/atom = 1196.98 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 : 1752791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752791 -10.206851 -10.206851 9.6337288 -1.9767087 0.16517338 30.712722 -10.206851 0 1752800 -10.207134 -10.207134 14.531948 23.367018 8.1982247 12.030602 -10.207134 0 1752900 -10.207238 -10.207238 0.2412904 -0.1498021 -0.026832063 0.90050535 -10.207238 0 1753000 -10.207238 -10.207238 -0.0042662264 -0.014320597 -0.019245013 0.020766931 -10.207238 0 1753100 -10.207238 -10.207238 0.046083232 0.020014701 0.080462553 0.037772442 -10.207238 0 1753200 -10.207238 -10.207238 0.00031106934 0.00059632582 0.0031626668 -0.0028257846 -10.207238 0 1753300 -10.207238 -10.207238 0.00023985252 0.003572624 -0.00087285671 -0.0019802097 -10.207238 0 1753400 -10.207238 -10.207238 0.001033574 0.0007419849 0.0015183967 0.0008403405 -10.207238 0 1753404 -10.207238 -10.207238 0.0001629389 -0.00011616477 0.00017125476 0.00043372671 -10.207238 0 Loop time of 9.41533 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 = -10.2068513017 -10.2072381424 -10.2072381424 Force two-norm initial, final = 0.0823992 1.31985e-06 Force max component initial, final = 0.0805666 1.13777e-06 Final line search alpha, max atom move = 1 1.13777e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1891 | 9.1891 | 9.1891 | 0.0 | 97.60 Neigh | 0.03714 | 0.03714 | 0.03714 | 0.0 | 0.39 Comm | 0.05288 | 0.05288 | 0.05288 | 0.0 | 0.56 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.1355 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138882 ave 138882 max 138882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138882 Ave neighs/atom = 1197.26 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 : 1753404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753404 -10.203491 -10.203491 7.7459873 -1.8420431 0.14049004 24.939515 -10.203491 0 1753500 -10.203748 -10.203748 0.15271739 0.43422913 -0.47293619 0.49685923 -10.203748 0 1753600 -10.203749 -10.203749 -0.039411599 -0.072937096 -0.067025952 0.021728252 -10.203749 0 1753700 -10.203749 -10.203749 0.0068471435 -0.010423924 0.0014766615 0.029488692 -10.203749 0 1753800 -10.203749 -10.203749 -0.0027680816 -0.0020911776 -0.0022740342 -0.0039390331 -10.203749 0 1753900 -10.203749 -10.203749 0.001773163 0.0010119111 0.00077565279 0.0035319252 -10.203749 0 1753930 -10.203749 -10.203749 -7.8481527e-05 1.8445814e-05 7.1608687e-05 -0.00032549908 -10.203749 0 Loop time of 8.08046 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2034907488 -10.2037486288 -10.2037486288 Force two-norm initial, final = 0.0669517 1.14584e-06 Force max component initial, final = 0.0654485 8.54207e-07 Final line search alpha, max atom move = 1 8.54207e-07 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.892 | 7.892 | 7.892 | 0.0 | 97.67 Neigh | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.32 Comm | 0.045185 | 0.045185 | 0.045185 | 0.0 | 0.56 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.1166 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138772 ave 138772 max 138772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138772 Ave neighs/atom = 1196.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753930 -10.200896 -10.200896 5.9528781 -1.5605128 0.12987927 19.289268 -10.200896 0 1754000 -10.201047 -10.201047 -0.11964986 0.93644158 -1.8255414 0.53015022 -10.201047 0 1754100 -10.201052 -10.201052 0.13277173 -0.055996904 0.41244976 0.041862331 -10.201052 0 1754200 -10.201053 -10.201053 0.0033756293 0.076448047 -0.066896764 0.00057560513 -10.201053 0 1754300 -10.201053 -10.201053 0.0059154123 0.00079461069 0.010901923 0.0060497038 -10.201053 0 1754400 -10.201053 -10.201053 -0.0050151896 9.6272329e-06 0.0010668953 -0.016122091 -10.201053 0 1754500 -10.201053 -10.201053 -0.0032272727 0.0020244764 -0.0013563537 -0.010349941 -10.201053 0 1754600 -10.201053 -10.201053 -3.7553889e-05 -1.955648e-05 2.7305256e-05 -0.00012041044 -10.201053 0 1754636 -10.201053 -10.201053 -5.1310566e-08 1.3681838e-07 -2.2889282e-07 -6.1857254e-08 -10.201053 0 Loop time of 10.8148 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2008962823 -10.2010531319 -10.2010531319 Force two-norm initial, final = 0.0518153 5.18011e-08 Force max component initial, final = 0.0506376 1.11146e-08 Final line search alpha, max atom move = 0.5 5.5573e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 97.82 Neigh | 0.018661 | 0.018661 | 0.018661 | 0.0 | 0.17 Comm | 0.05955 | 0.05955 | 0.05955 | 0.0 | 0.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.1564 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138811 ave 138811 max 138811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138811 Ave neighs/atom = 1196.65 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 : 1754636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754636 -10.19903 -10.19903 4.2483771 -1.2072318 0.10564253 13.84672 -10.19903 0 1754700 -10.199109 -10.199109 -0.23273835 -0.23109088 -1.0214061 0.55428189 -10.199109 0 1754800 -10.199112 -10.199112 0.018894353 0.032082971 -0.037849135 0.062449224 -10.199112 0 1754900 -10.199112 -10.199112 -0.0020815917 -0.0048897968 -0.010513235 0.0091582564 -10.199112 0 1755000 -10.199112 -10.199112 0.00035567479 0.0086064317 -0.0077385594 0.00019915204 -10.199112 0 1755100 -10.199112 -10.199112 0.00074226631 0.0010388793 0.00053437587 0.0006535438 -10.199112 0 1755200 -10.199112 -10.199112 1.9663959e-05 5.8680499e-05 -2.3639252e-05 2.3950629e-05 -10.199112 0 1755300 -10.199112 -10.199112 -3.13004e-07 -4.0882536e-07 -7.7090983e-07 2.4072319e-07 -10.199112 0 1755400 -10.199112 -10.199112 3.8751994e-07 4.5243434e-08 1.6187748e-07 9.554389e-07 -10.199112 0 1755500 -10.199112 -10.199112 -5.0059011e-08 -2.5574087e-07 -2.0384763e-07 3.0941147e-07 -10.199112 0 1755600 -10.199112 -10.199112 -1.4965718e-08 -1.7672059e-08 -2.063058e-08 -6.5945146e-09 -10.199112 0 1755694 -10.199112 -10.199112 -1.1228538e-09 -1.1920902e-09 -9.3307123e-10 -1.2434001e-09 -10.199112 0 Loop time of 16.1917 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1990295413 -10.1991121342 -10.1991121342 Force two-norm initial, final = 0.0372206 9.84527e-12 Force max component initial, final = 0.0363596 3.26501e-12 Final line search alpha, max atom move = 0.5 1.6325e-12 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.856 | 15.856 | 15.856 | 0.0 | 97.93 Neigh | 0.011244 | 0.011244 | 0.011244 | 0.0 | 0.07 Comm | 0.088263 | 0.088263 | 0.088263 | 0.0 | 0.55 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.01 Other | | 0.2349 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138815 ave 138815 max 138815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138815 Ave neighs/atom = 1196.68 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 : 1755694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755694 -10.197863 -10.197863 2.6445841 -0.75777851 0.049030789 8.6424999 -10.197863 0 1755700 -10.197885 -10.197885 -0.70261776 0.419454 0.99988537 -3.5271927 -10.197885 0 1755800 -10.197895 -10.197895 0.16326876 0.4232763 0.071586188 -0.0050562236 -10.197895 0 1755900 -10.197896 -10.197896 -0.033646485 -0.141569 0.054869151 -0.014239605 -10.197896 0 1756000 -10.197896 -10.197896 0.087844145 0.063947154 0.1469341 0.052651183 -10.197896 0 1756100 -10.197896 -10.197896 -0.0032932507 -0.01425903 0.0091524625 -0.0047731846 -10.197896 0 1756200 -10.197896 -10.197896 -0.0073592617 -0.0022984433 -0.0086033532 -0.011175989 -10.197896 0 1756300 -10.197896 -10.197896 -0.00052242533 0.0034529114 -0.001882325 -0.0031378624 -10.197896 0 1756400 -10.197896 -10.197896 0.005350795 0.005796129 0.0050110113 0.0052452447 -10.197896 0 1756500 -10.197896 -10.197896 4.9762982e-05 -2.4447732e-05 0.00092224045 -0.00074850377 -10.197896 0 1756600 -10.197896 -10.197896 9.4901017e-05 -3.2668702e-05 0.00019316414 0.00012420761 -10.197896 0 1756700 -10.197896 -10.197896 -2.9389308e-05 -3.0744867e-05 -2.9015021e-05 -2.8408035e-05 -10.197896 0 1756758 -10.197896 -10.197896 5.4532521e-07 -1.1839584e-06 2.7930964e-06 2.6837678e-08 -10.197896 0 Loop time of 16.3014 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1978628868 -10.1978960219 -10.1978960219 Force two-norm initial, final = 0.0232385 1.1726e-08 Force max component initial, final = 0.0226984 7.33651e-09 Final line search alpha, max atom move = 0.5 3.66826e-09 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 97.93 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 0.07 Comm | 0.088552 | 0.088552 | 0.088552 | 0.0 | 0.54 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.2358 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138861 ave 138861 max 138861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138861 Ave neighs/atom = 1197.08 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 : 1756758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756758 -10.197378 -10.197378 1.0933083 -0.31445839 0.011638807 3.5827444 -10.197378 0 1756800 -10.197385 -10.197385 -0.010141785 -0.0024911128 -0.013545706 -0.014388537 -10.197385 0 1756900 -10.197385 -10.197385 -0.05060726 -0.059916895 -0.077586407 -0.01431848 -10.197385 0 1757000 -10.197385 -10.197385 -0.011834171 0.010209909 -0.014180671 -0.03153175 -10.197385 0 1757100 -10.197385 -10.197385 -0.0044486449 0.0058883986 -0.0019674218 -0.017266912 -10.197385 0 1757200 -10.197385 -10.197385 -0.0014147876 -0.0082200098 0.002857234 0.001118413 -10.197385 0 1757300 -10.197385 -10.197385 0.00052671996 0.00075999885 -0.0030209608 0.0038411219 -10.197385 0 1757400 -10.197385 -10.197385 0.00099929253 0.00030522915 -0.0010382884 0.0037309369 -10.197385 0 1757500 -10.197385 -10.197385 5.3193205e-05 -8.1118625e-05 0.00041351523 -0.00017281699 -10.197385 0 1757600 -10.197385 -10.197385 -0.00025680919 1.572908e-05 -0.00031900068 -0.00046715597 -10.197385 0 1757700 -10.197385 -10.197385 -1.7965552e-06 -2.6959494e-06 -1.1531691e-06 -1.5405471e-06 -10.197385 0 1757800 -10.197385 -10.197385 -2.4483152e-06 2.0625532e-07 -9.8156122e-06 2.2644112e-06 -10.197385 0 1757851 -10.197385 -10.197385 -1.0576887e-07 -4.7835885e-07 3.6142182e-07 -2.0036959e-07 -10.197385 0 Loop time of 16.7705 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1973782955 -10.1973848256 -10.1973848256 Force two-norm initial, final = 0.00965783 1.74221e-09 Force max component initial, final = 0.00941075 1.25657e-09 Final line search alpha, max atom move = 1 1.25657e-09 Iterations, force evaluations = 1093 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.427 | 16.427 | 16.427 | 0.0 | 97.95 Neigh | 0.0074427 | 0.0074427 | 0.0074427 | 0.0 | 0.04 Comm | 0.091139 | 0.091139 | 0.091139 | 0.0 | 0.54 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.01 Other | | 0.2431 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138824 ave 138824 max 138824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138824 Ave neighs/atom = 1196.76 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757851 -10.197569 -10.197569 -0.40201464 0.11928606 -0.038089423 -1.2872405 -10.197569 0 1757900 -10.19757 -10.19757 -0.0013495587 -0.088140216 0.0021974871 0.081894053 -10.19757 0 1758000 -10.19757 -10.19757 -0.017547872 -0.054873867 -0.058610591 0.060840842 -10.19757 0 1758100 -10.19757 -10.19757 0.012642517 0.015373176 0.017840364 0.0047140123 -10.19757 0 1758200 -10.19757 -10.19757 -0.0037685989 -0.0027536003 -0.0028735815 -0.0056786149 -10.19757 0 1758300 -10.19757 -10.19757 -0.0014426761 -0.0015093748 -0.0013396928 -0.0014789607 -10.19757 0 1758400 -10.19757 -10.19757 -0.00018759328 -0.00012407053 -0.00012305828 -0.00031565104 -10.19757 0 1758500 -10.19757 -10.19757 -8.0071956e-06 6.0001846e-06 1.9220073e-06 -3.1943779e-05 -10.19757 0 1758557 -10.19757 -10.19757 2.8299598e-09 3.3605205e-07 -3.0017229e-07 -2.7389884e-08 -10.19757 0 Loop time of 10.8272 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1975687369 -10.1975703019 -10.1975703019 Force two-norm initial, final = 0.00353282 1.125e-08 Force max component initial, final = 0.00338135 2.52117e-09 Final line search alpha, max atom move = 0.5 1.26059e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.54 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.1563 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138843 ave 138843 max 138843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138843 Ave neighs/atom = 1196.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758557 -10.198438 -10.198438 -1.8420035 0.56302474 -0.063328116 -6.0257072 -10.198438 0 1758600 -10.198455 -10.198455 0.076467186 0.078518974 0.018490203 0.13239238 -10.198455 0 1758700 -10.198455 -10.198455 0.015460108 -0.0074691062 -0.014892599 0.068742031 -10.198455 0 1758800 -10.198455 -10.198455 0.012737684 0.0070195515 0.011050638 0.020142863 -10.198455 0 1758900 -10.198455 -10.198455 0.00022744528 0.00024213752 0.00021411136 0.00022608695 -10.198455 0 1759000 -10.198455 -10.198455 -0.00017296313 -6.7289116e-05 -5.7404511e-05 -0.00039419575 -10.198455 0 1759100 -10.198455 -10.198455 1.2527891e-05 2.0059043e-06 9.7516899e-06 2.5826078e-05 -10.198455 0 1759200 -10.198455 -10.198455 -1.9386165e-06 -1.8652701e-06 1.064864e-07 -4.0570659e-06 -10.198455 0 1759300 -10.198455 -10.198455 1.9359032e-07 4.9111978e-08 4.4281682e-07 8.8842174e-08 -10.198455 0 1759400 -10.198455 -10.198455 2.3437847e-07 4.7220339e-07 1.1534991e-07 1.155821e-07 -10.198455 0 1759500 -10.198455 -10.198455 1.4172554e-07 2.8158694e-07 1.6632308e-07 -2.2733417e-08 -10.198455 0 1759567 -10.198455 -10.198455 3.9981327e-08 4.6610413e-08 2.3045237e-08 5.0288332e-08 -10.198455 0 Loop time of 15.4524 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1984378575 -10.1984553175 -10.1984553175 Force two-norm initial, final = 0.0162188 1.95357e-10 Force max component initial, final = 0.0158282 1.32096e-10 Final line search alpha, max atom move = 1 1.32096e-10 Iterations, force evaluations = 1010 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 97.99 Neigh | 0.003768 | 0.003768 | 0.003768 | 0.0 | 0.02 Comm | 0.083982 | 0.083982 | 0.083982 | 0.0 | 0.54 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.2218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759567 -10.2 -10.2 -3.2892241 0.93941303 -0.1050613 -10.702024 -10.2 0 1759600 -10.200051 -10.200051 -0.25391076 -0.26677215 -0.46716285 -0.027797271 -10.200051 0 1759700 -10.200054 -10.200054 -0.001500618 -0.0055315719 0.0089526634 -0.0079229454 -10.200054 0 1759800 -10.200054 -10.200054 0.0025745643 0.0052695667 0.00032645821 0.002127668 -10.200054 0 1759900 -10.200054 -10.200054 -0.00036936688 -0.00080013592 -0.001463073 0.0011551083 -10.200054 0 1760000 -10.200054 -10.200054 6.2730135e-05 8.9649013e-05 8.2869865e-05 1.5671528e-05 -10.200054 0 1760100 -10.200054 -10.200054 -3.3627766e-06 1.1287692e-06 -6.6613286e-07 -1.0550966e-05 -10.200054 0 1760200 -10.200054 -10.200054 -3.3031279e-08 -1.4436767e-07 2.1114352e-08 2.415948e-08 -10.200054 0 1760300 -10.200054 -10.200054 5.8080693e-10 -9.9520213e-10 1.7765013e-09 9.6112167e-10 -10.200054 0 1760347 -10.200054 -10.200054 2.81877e-10 4.0178802e-10 4.1664434e-10 2.7198639e-11 -10.200054 0 Loop time of 11.9532 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1999998541 -10.2000539966 -10.2000539966 Force two-norm initial, final = 0.0287707 1.57249e-12 Force max component initial, final = 0.0281093 1.09418e-12 Final line search alpha, max atom move = 1 1.09418e-12 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 97.91 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 0.09 Comm | 0.065574 | 0.065574 | 0.065574 | 0.0 | 0.55 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.01 Other | | 0.1718 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138820 ave 138820 max 138820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138820 Ave neighs/atom = 1196.72 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760347 -10.20228 -10.20228 -4.7089432 1.2853124 -0.13540023 -15.276742 -10.20228 0 1760400 -10.202388 -10.202388 0.34960334 0.46140278 0.32595916 0.26144809 -10.202388 0 1760500 -10.202392 -10.202392 -0.019293453 0.015217517 0.013675779 -0.086773654 -10.202392 0 1760600 -10.202392 -10.202392 -0.025488787 0.019635489 -0.050159408 -0.045942441 -10.202392 0 1760700 -10.202392 -10.202392 0.018108396 -0.016317916 0.081150461 -0.010507357 -10.202392 0 1760800 -10.202392 -10.202392 -0.0011873184 -0.00070687662 -0.00054188798 -0.0023131906 -10.202392 0 1760900 -10.202392 -10.202392 0.00010180382 0.00010635166 0.00010800968 9.1050114e-05 -10.202392 0 1761000 -10.202392 -10.202392 -3.9366604e-05 -7.2613418e-05 -8.0198754e-05 3.4712359e-05 -10.202392 0 1761049 -10.202392 -10.202392 1.9465419e-05 4.265844e-05 3.5877075e-05 -2.0139257e-05 -10.202392 0 Loop time of 10.7628 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 = -10.2022800206 -10.2023918411 -10.2023918411 Force two-norm initial, final = 0.0410512 1.73248e-07 Force max component initial, final = 0.0401186 1.11998e-07 Final line search alpha, max atom move = 1 1.11998e-07 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.86 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 0.14 Comm | 0.059314 | 0.059314 | 0.059314 | 0.0 | 0.55 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.01 Other | | 0.1555 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138786 ave 138786 max 138786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138786 Ave neighs/atom = 1196.43 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761049 -10.205313 -10.205313 -6.1602671 1.5032 -0.16085787 -19.823143 -10.205313 0 1761100 -10.2055 -10.2055 -0.32906237 -1.9823335 1.326616 -0.33146954 -10.2055 0 1761200 -10.205504 -10.205504 0.0060866393 -0.014833836 0.022957501 0.010136253 -10.205504 0 1761300 -10.205504 -10.205504 0.0034989469 -0.00013071054 -0.033150068 0.043777619 -10.205504 0 1761400 -10.205504 -10.205504 0.0071621733 0.0061485094 0.010418038 0.0049199731 -10.205504 0 1761500 -10.205504 -10.205504 -0.0029851193 0.0083140459 -0.010110207 -0.0071591965 -10.205504 0 1761600 -10.205504 -10.205504 0.00019197482 9.8061897e-05 0.00045798137 1.9881194e-05 -10.205504 0 1761700 -10.205504 -10.205504 0.00065774591 0.0010756007 4.6704485e-05 0.00085093258 -10.205504 0 1761754 -10.205504 -10.205504 2.0629017e-08 1.6452915e-07 6.4745255e-08 -1.6738735e-07 -10.205504 0 Loop time of 10.8231 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2053128544 -10.2055041823 -10.2055041823 Force two-norm initial, final = 0.0532276 8.64416e-08 Force max component initial, final = 0.052046 1.67813e-08 Final line search alpha, max atom move = 1 1.67813e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.83 Neigh | 0.017569 | 0.017569 | 0.017569 | 0.0 | 0.16 Comm | 0.060182 | 0.060182 | 0.060182 | 0.0 | 0.56 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.01 Other | | 0.1566 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138827 ave 138827 max 138827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138827 Ave neighs/atom = 1196.78 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761754 -10.20914 -10.20914 -7.6266675 1.5917573 -0.17718153 -24.294578 -10.20914 0 1761800 -10.209422 -10.209422 -0.6592136 -0.76521493 -0.13691698 -1.0755089 -10.209422 0 1761900 -10.209433 -10.209433 0.17115808 0.15351283 0.26741984 0.092541583 -10.209433 0 1762000 -10.209433 -10.209433 -0.024411932 0.0098649826 -0.071673199 -0.011427578 -10.209433 0 1762100 -10.209434 -10.209434 0.00092647259 -0.0019500273 0.062038582 -0.057309137 -10.209434 0 1762200 -10.209434 -10.209434 -0.0027469313 -0.014782567 0.010752929 -0.0042111556 -10.209434 0 1762300 -10.209434 -10.209434 0.0003189218 0.0082476215 -0.016609788 0.0093189323 -10.209434 0 1762400 -10.209434 -10.209434 0.00023438916 0.00026107648 0.00048594449 -4.3853492e-05 -10.209434 0 1762465 -10.209434 -10.209434 -1.0590307e-05 2.7360215e-05 -4.8382323e-05 -1.0748812e-05 -10.209434 0 Loop time of 10.9282 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2091404344 -10.2094335874 -10.2094335874 Force two-norm initial, final = 0.0651838 1.81248e-07 Force max component initial, final = 0.0637666 1.26948e-07 Final line search alpha, max atom move = 0.5 6.34741e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.78 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 0.22 Comm | 0.060372 | 0.060372 | 0.060372 | 0.0 | 0.55 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1569 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138975 ave 138975 max 138975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138975 Ave neighs/atom = 1198.06 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 : 1762465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762465 -10.213806 -10.213806 -9.1063253 1.5525415 -0.18409903 -28.687419 -10.213806 0 1762500 -10.214183 -10.214183 -1.1167121 -2.1604492 -0.14158327 -1.0481039 -10.214183 0 1762600 -10.214213 -10.214213 -0.14463755 -0.3774251 -0.51250447 0.45601691 -10.214213 0 1762700 -10.214218 -10.214218 0.097847873 -0.18589323 0.22112679 0.25831006 -10.214218 0 1762800 -10.214221 -10.214221 0.40598476 0.25665037 0.26919297 0.69211093 -10.214221 0 1762900 -10.214223 -10.214223 0.0014240991 0.01121227 -0.0068892125 -5.0759801e-05 -10.214223 0 1763000 -10.214223 -10.214223 0.0035542053 0.010625102 -0.0034315663 0.0034690805 -10.214223 0 1763100 -10.214223 -10.214223 0.0021319522 0.0082166838 -0.0029668111 0.0011459839 -10.214223 0 1763200 -10.214223 -10.214223 0.00037557499 0.00035933988 0.00011466088 0.00065272421 -10.214223 0 1763300 -10.214223 -10.214223 -7.1514531e-06 -1.3548959e-05 1.7818534e-05 -2.5723935e-05 -10.214223 0 1763400 -10.214223 -10.214223 1.3054681e-08 8.1981588e-08 -1.1329842e-07 7.0480869e-08 -10.214223 0 1763500 -10.214223 -10.214223 -1.4159512e-10 -1.1251796e-09 1.8160496e-09 -1.1156554e-09 -10.214223 0 1763571 -10.214223 -10.214223 4.7508331e-10 -1.1592649e-10 1.996556e-10 1.3415208e-09 -10.214223 0 Loop time of 17.0142 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2138060154 -10.2142228659 -10.2142228659 Force two-norm initial, final = 0.076913 4.50339e-12 Force max component initial, final = 0.0752686 3.51982e-12 Final line search alpha, max atom move = 1 3.51982e-12 Iterations, force evaluations = 1106 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.625 | 16.625 | 16.625 | 0.0 | 97.72 Neigh | 0.047917 | 0.047917 | 0.047917 | 0.0 | 0.28 Comm | 0.095114 | 0.095114 | 0.095114 | 0.0 | 0.56 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.2443 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138976 ave 138976 max 138976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138976 Ave neighs/atom = 1198.07 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763571 -10.219347 -10.219347 -10.530767 1.3307938 -0.086676002 -32.836418 -10.219347 0 1763600 -10.219856 -10.219856 -0.24271224 -0.34286286 -0.33525721 -0.050016661 -10.219856 0 1763700 -10.219903 -10.219903 -0.15422696 0.1504767 -0.23635702 -0.37680056 -10.219903 0 1763800 -10.219905 -10.219905 -0.046337246 0.03360354 0.18112345 -0.35373873 -10.219905 0 1763900 -10.219906 -10.219906 0.11537594 0.15819691 0.017597932 0.17033296 -10.219906 0 1764000 -10.219906 -10.219906 -0.010696592 0.0025287005 0.00079279622 -0.035411274 -10.219906 0 1764100 -10.219906 -10.219906 0.0093317471 0.019550035 0.002796162 0.0056490448 -10.219906 0 1764200 -10.219906 -10.219906 -0.00041229489 -0.002972116 0.0029371301 -0.0012018988 -10.219906 0 1764221 -10.219906 -10.219906 -0.00017528447 -0.00061189563 0.00042902442 -0.00034298221 -10.219906 0 Loop time of 10.0468 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.219346698 -10.2199062711 -10.2199062711 Force two-norm initial, final = 0.0879817 2.70525e-06 Force max component initial, final = 0.0861167 1.60384e-06 Final line search alpha, max atom move = 1 1.60384e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7779 | 9.7779 | 9.7779 | 0.0 | 97.32 Neigh | 0.066902 | 0.066902 | 0.066902 | 0.0 | 0.67 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Other | | 0.1434 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138838 ave 138838 max 138838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138838 Ave neighs/atom = 1196.88 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 : 1764221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764221 -10.225774 -10.225774 -11.911445 0.86963719 0.042631164 -36.646604 -10.225774 0 1764300 -10.226474 -10.226474 0.21366298 -0.033438429 0.10637122 0.56805614 -10.226474 0 1764400 -10.226481 -10.226481 0.13988014 -0.03053938 0.19432131 0.25585849 -10.226481 0 1764500 -10.226488 -10.226488 -0.065319124 0.043735865 -0.13123073 -0.10846251 -10.226488 0 1764600 -10.226488 -10.226488 -0.1293224 -0.093520962 -0.071673312 -0.22277294 -10.226488 0 1764700 -10.226488 -10.226488 -0.0051332324 0.0040071816 0.0022072326 -0.021614111 -10.226488 0 1764800 -10.226488 -10.226488 -0.0096867229 -0.0069093292 -0.016423222 -0.0057276177 -10.226488 0 1764900 -10.226488 -10.226488 0.00070128587 -0.0010808406 0.0017487343 0.0014359639 -10.226488 0 1765000 -10.226488 -10.226488 -0.00077532135 -0.00098921855 -0.00070870112 -0.00062804437 -10.226488 0 1765100 -10.226488 -10.226488 0.00011708331 0.00019214244 -5.0513407e-05 0.0002096209 -10.226488 0 1765159 -10.226488 -10.226488 1.8468017e-06 -0.00015030578 0.0001358528 1.9993381e-05 -10.226488 0 Loop time of 14.3844 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2257740804 -10.2264878839 -10.2264878839 Force two-norm initial, final = 0.0981398 5.61348e-07 Force max component initial, final = 0.096061 3.93741e-07 Final line search alpha, max atom move = 1 3.93741e-07 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 97.72 Neigh | 0.04121 | 0.04121 | 0.04121 | 0.0 | 0.29 Comm | 0.080074 | 0.080074 | 0.080074 | 0.0 | 0.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Other | | 0.2062 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138908 ave 138908 max 138908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138908 Ave neighs/atom = 1197.48 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 : 1765159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765159 -10.233045 -10.233045 -13.124158 0.084996885 0.31671623 -39.774186 -10.233045 0 1765200 -10.233844 -10.233844 -0.85110053 -0.047910727 -2.3072674 -0.1981235 -10.233844 0 1765300 -10.233891 -10.233891 0.51729296 0.18200613 -0.70160633 2.0714791 -10.233891 0 1765400 -10.233904 -10.233904 -0.070681702 0.2502001 -0.4473036 -0.014941604 -10.233904 0 1765500 -10.233907 -10.233907 -0.1205946 0.051581322 -0.15241778 -0.26094733 -10.233907 0 1765600 -10.233907 -10.233907 0.054890969 0.027612223 -0.0028363546 0.13989704 -10.233907 0 1765700 -10.233907 -10.233907 0.0016384084 0.0041417209 0.0049047131 -0.0041312086 -10.233907 0 1765800 -10.233907 -10.233907 -0.00093125551 -0.0010080345 -0.0010340646 -0.00075166741 -10.233907 0 1765900 -10.233907 -10.233907 8.483675e-05 0.00018849508 -5.4730379e-05 0.00012074555 -10.233907 0 1766000 -10.233907 -10.233907 8.0845864e-05 0.00020475887 8.5309716e-06 2.9247751e-05 -10.233907 0 1766100 -10.233907 -10.233907 1.6371578e-05 2.1340967e-05 3.2680574e-06 2.4505708e-05 -10.233907 0 1766200 -10.233907 -10.233907 1.4210047e-06 4.5714601e-06 6.4939317e-07 -9.5783918e-07 -10.233907 0 1766216 -10.233907 -10.233907 1.1243261e-09 1.0259984e-10 3.9039913e-09 -6.336129e-10 -10.233907 0 Loop time of 16.2692 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2330449743 -10.2339073241 -10.2339073241 Force two-norm initial, final = 0.106497 1.88064e-09 Force max component initial, final = 0.104201 4.02442e-10 Final line search alpha, max atom move = 0.5 2.01221e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 97.66 Neigh | 0.055688 | 0.055688 | 0.055688 | 0.0 | 0.34 Comm | 0.091295 | 0.091295 | 0.091295 | 0.0 | 0.56 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.2329 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138934 ave 138934 max 138934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138934 Ave neighs/atom = 1197.71 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 : 1766216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766216 -10.24101 -10.24101 -14.041965 -1.1064332 0.78985454 -41.809318 -10.24101 0 1766300 -10.24197 -10.24197 -0.55605241 -0.98425807 1.1284997 -1.8123989 -10.24197 0 1766400 -10.24198 -10.24198 -0.049253601 0.021305905 -0.0052410015 -0.16382571 -10.24198 0 1766500 -10.241983 -10.241983 -0.13322161 0.12111932 0.062852081 -0.58363623 -10.241983 0 1766600 -10.241984 -10.241984 -0.021572729 -0.039211612 -0.0096471275 -0.015859448 -10.241984 0 1766700 -10.241984 -10.241984 6.0136633e-05 -0.0017946836 0.0012962825 0.00067881104 -10.241984 0 1766800 -10.241984 -10.241984 0.00080878616 0.00041835317 0.0015539388 0.00045406655 -10.241984 0 1766900 -10.241984 -10.241984 -3.4579536e-05 1.096916e-05 -2.3068175e-05 -9.1639593e-05 -10.241984 0 1766932 -10.241984 -10.241984 6.6995573e-07 1.5978623e-07 6.3314798e-07 1.216933e-06 -10.241984 0 Loop time of 11.0474 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2410102222 -10.2419843052 -10.2419843052 Force two-norm initial, final = 0.112004 3.08658e-08 Force max component initial, final = 0.109467 6.48939e-09 Final line search alpha, max atom move = 0.5 3.24469e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 97.17 Neigh | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.81 Comm | 0.064404 | 0.064404 | 0.064404 | 0.0 | 0.58 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.01 Other | | 0.1575 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139067 ave 139067 max 139067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139067 Ave neighs/atom = 1198.85 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 : 1766932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766932 -10.24934 -10.24934 -14.360861 -2.7169289 1.5482674 -41.913922 -10.24934 0 1767000 -10.250316 -10.250316 2.7643554 -1.660438 3.6603733 6.2931309 -10.250316 0 1767100 -10.25034 -10.25034 0.027417461 0.024396991 0.058946102 -0.0010907096 -10.25034 0 1767200 -10.250341 -10.250341 0.035473585 0.079477464 0.032296436 -0.0053531447 -10.250341 0 1767300 -10.250341 -10.250341 -0.0018639296 0.0060625367 -0.014859836 0.0032055107 -10.250341 0 1767400 -10.250341 -10.250341 0.0017688192 0.0034981666 -0.001684563 0.003492854 -10.250341 0 1767500 -10.250341 -10.250341 0.0014952426 0.002282259 0.0011754209 0.0010280478 -10.250341 0 1767600 -10.250341 -10.250341 4.9569453e-05 -0.00021565324 0.00039549412 -3.1132525e-05 -10.250341 0 1767638 -10.250341 -10.250341 -2.0350187e-07 -4.1082267e-07 3.4169959e-07 -5.4138253e-07 -10.250341 0 Loop time of 10.9024 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2493404113 -10.2503409601 -10.2503409601 Force two-norm initial, final = 0.112543 1.23766e-07 Force max component initial, final = 0.109673 2.03356e-08 Final line search alpha, max atom move = 0.5 1.01678e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 97.24 Neigh | 0.08146 | 0.08146 | 0.08146 | 0.0 | 0.75 Comm | 0.06333 | 0.06333 | 0.06333 | 0.0 | 0.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Other | | 0.1553 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139160 ave 139160 max 139160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139160 Ave neighs/atom = 1199.66 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 : 1767638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767638 -10.257443 -10.257443 -13.700495 -4.668874 2.7587803 -39.191392 -10.257443 0 1767700 -10.258293 -10.258293 -0.64587643 -0.56972087 -3.7591242 2.3912158 -10.258293 0 1767800 -10.258329 -10.258329 -0.075078337 0.061621986 -0.14777923 -0.13907777 -10.258329 0 1767900 -10.25833 -10.25833 -0.034078095 0.020541809 -0.1125952 -0.010180896 -10.25833 0 1768000 -10.25833 -10.25833 0.063693446 0.029729832 0.13779784 0.023552668 -10.25833 0 1768100 -10.25833 -10.25833 0.003625291 -0.0028507073 0.011332064 0.0023945159 -10.25833 0 1768200 -10.25833 -10.25833 1.8856967e-06 -1.6023676e-05 1.346756e-05 8.2132055e-06 -10.25833 0 1768300 -10.25833 -10.25833 6.969773e-07 -3.9464792e-07 1.1224775e-06 1.3631023e-06 -10.25833 0 1768400 -10.25833 -10.25833 -4.1312054e-08 -5.4036776e-08 -4.9945321e-08 -1.9954065e-08 -10.25833 0 1768500 -10.25833 -10.25833 -1.5397922e-08 -4.9669876e-09 1.6507663e-08 -5.7734443e-08 -10.25833 0 1768600 -10.25833 -10.25833 2.6849958e-08 3.1418906e-08 3.565306e-08 1.347791e-08 -10.25833 0 1768620 -10.25833 -10.25833 -1.3829134e-08 -2.4111836e-08 -1.7848653e-08 4.7308701e-10 -10.25833 0 Loop time of 15.1309 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2574434033 -10.2583304459 -10.2583304459 Force two-norm initial, final = 0.105928 7.86097e-11 Force max component initial, final = 0.102487 6.30136e-11 Final line search alpha, max atom move = 1 6.30136e-11 Iterations, force evaluations = 982 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.758 | 14.758 | 14.758 | 0.0 | 97.53 Neigh | 0.067004 | 0.067004 | 0.067004 | 0.0 | 0.44 Comm | 0.085689 | 0.085689 | 0.085689 | 0.0 | 0.57 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.2194 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139361 ave 139361 max 139361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139361 Ave neighs/atom = 1201.39 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 : 1768620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768620 -10.264432 -10.264432 -11.640565 -6.7345611 4.447509 -32.634643 -10.264432 0 1768700 -10.265045 -10.265045 -0.21037338 -0.26286931 -0.41917874 0.050927905 -10.265045 0 1768800 -10.265051 -10.265051 0.011163331 -0.091128183 0.1075151 0.017103081 -10.265051 0 1768900 -10.265051 -10.265051 -0.017843519 -0.06109944 0.024688575 -0.01711969 -10.265051 0 1769000 -10.265051 -10.265051 0.01290556 0.0075031039 -0.063960234 0.095173811 -10.265051 0 1769100 -10.265051 -10.265051 0.0040854079 0.0096324416 0.0055372947 -0.0029135128 -10.265051 0 1769200 -10.265051 -10.265051 -0.00018476169 -0.00048953786 0.00013235439 -0.00019710162 -10.265051 0 1769300 -10.265051 -10.265051 -3.3263151e-06 -5.2425358e-05 1.4226099e-05 2.8220314e-05 -10.265051 0 1769331 -10.265051 -10.265051 2.9620961e-08 -6.3877916e-06 4.0957541e-06 2.3809004e-06 -10.265051 0 Loop time of 10.7478 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2644315008 -10.2650513919 -10.2650513919 Force two-norm initial, final = 0.0899511 2.75977e-08 Force max component initial, final = 0.0852941 1.66877e-08 Final line search alpha, max atom move = 0.5 8.34385e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.458 | 10.458 | 10.458 | 0.0 | 97.30 Neigh | 0.06496 | 0.06496 | 0.06496 | 0.0 | 0.60 Comm | 0.060933 | 0.060933 | 0.060933 | 0.0 | 0.57 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1634 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139496 ave 139496 max 139496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139496 Ave neighs/atom = 1202.55 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 : 1769331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769331 -10.26929 -10.26929 -8.0185774 -8.576739 6.548265 -22.027258 -10.26929 0 1769400 -10.269573 -10.269573 0.82070532 0.092929673 1.0614931 1.3076932 -10.269573 0 1769500 -10.269577 -10.269577 0.046883271 0.20628253 -0.079200253 0.01356754 -10.269577 0 1769600 -10.269577 -10.269577 -0.071550608 0.00086712461 -0.051388414 -0.16413053 -10.269577 0 1769700 -10.269577 -10.269577 -0.021803391 -0.064057908 0.047222536 -0.0485748 -10.269577 0 1769800 -10.269577 -10.269577 0.0016876987 0.00071817532 0.0023897889 0.0019551318 -10.269577 0 1769900 -10.269577 -10.269577 -1.6082616e-05 8.6515402e-05 -5.2105982e-05 -8.2657268e-05 -10.269577 0 1770000 -10.269577 -10.269577 1.8277219e-05 1.9695729e-05 1.6327342e-05 1.8808588e-05 -10.269577 0 1770042 -10.269577 -10.269577 -6.6857095e-09 -1.0972579e-06 -4.7407786e-07 1.5512786e-06 -10.269577 0 Loop time of 10.6461 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2692900135 -10.2695769547 -10.2695769547 Force two-norm initial, final = 0.0654497 5.42931e-09 Force max component initial, final = 0.0575453 4.053e-09 Final line search alpha, max atom move = 0.5 2.0265e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 97.56 Neigh | 0.036219 | 0.036219 | 0.036219 | 0.0 | 0.34 Comm | 0.059137 | 0.059137 | 0.059137 | 0.0 | 0.56 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.1633 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139516 ave 139516 max 139516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139516 Ave neighs/atom = 1202.72 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 : 1770042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770042 -10.271323 -10.271323 -3.3295843 -9.7403403 8.5966324 -8.845045 -10.271323 0 1770100 -10.271377 -10.271377 -0.22062691 0.28783582 -0.86161394 -0.088102596 -10.271377 0 1770200 -10.271379 -10.271379 0.21826349 0.40796334 0.14663731 0.10018984 -10.271379 0 1770300 -10.27138 -10.27138 0.023933731 -0.0086604542 0.10789453 -0.027432888 -10.27138 0 1770400 -10.27138 -10.27138 -0.0015865957 -0.022134618 0.056803846 -0.039429015 -10.27138 0 1770500 -10.27138 -10.27138 0.00086627489 -0.017195426 0.03277832 -0.012984069 -10.27138 0 1770600 -10.27138 -10.27138 0.00062984259 -0.00069873229 0.0031057443 -0.00051748421 -10.27138 0 1770700 -10.27138 -10.27138 0.0015073954 -0.0018810067 0.0067097663 -0.00030657331 -10.27138 0 1770800 -10.27138 -10.27138 -2.3953626e-05 -2.3456496e-05 5.4171899e-05 -0.00010257628 -10.27138 0 1770900 -10.27138 -10.27138 5.9598318e-05 2.2531977e-05 6.6391795e-05 8.9871182e-05 -10.27138 0 1771000 -10.27138 -10.27138 -3.6608234e-06 -3.5402745e-06 -1.7209407e-06 -5.7212551e-06 -10.27138 0 1771099 -10.27138 -10.27138 -3.1985611e-10 -7.7312006e-10 -3.5546862e-10 1.6902035e-10 -10.27138 0 Loop time of 15.842 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2713234355 -10.2713804572 -10.2713804572 Force two-norm initial, final = 0.0414574 3.30828e-11 Force max component initial, final = 0.025439 8.74319e-12 Final line search alpha, max atom move = 0.5 4.37159e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 97.85 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 0.07 Comm | 0.085294 | 0.085294 | 0.085294 | 0.0 | 0.54 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.2426 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139616 ave 139616 max 139616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139616 Ave neighs/atom = 1203.59 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771099 -10.270613 -10.270613 1.3989853 -9.895197 10.066059 4.0260938 -10.270613 0 1771100 -10.27062 -10.27062 -2.0421048 -1.633541 -1.7603219 -2.7324514 -10.27062 0 1771200 -10.270633 -10.270633 0.042808686 0.068452102 -0.0013496123 0.061323569 -10.270633 0 1771300 -10.270633 -10.270633 -0.045994021 -0.06113502 -0.033425899 -0.043421143 -10.270633 0 1771400 -10.270633 -10.270633 0.037830154 0.038277361 0.06359883 0.011614272 -10.270633 0 1771500 -10.270633 -10.270633 -0.014198199 -0.01568108 0.0067963919 -0.033709909 -10.270633 0 1771600 -10.270633 -10.270633 0.0013238631 -0.0011481594 0.0034581545 0.0016615941 -10.270633 0 1771700 -10.270633 -10.270633 2.7849088e-05 -0.00091705009 -0.00093756707 0.0019381644 -10.270633 0 1771779 -10.270633 -10.270633 -0.00066550815 0.0014328506 -0.0014100393 -0.0020193358 -10.270633 0 Loop time of 10.2332 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2706128196 -10.2706334811 -10.2706334811 Force two-norm initial, final = 0.038461 7.61681e-06 Force max component initial, final = 0.0262868 5.27323e-06 Final line search alpha, max atom move = 1 5.27323e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.018 | 10.018 | 10.018 | 0.0 | 97.89 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.04 Comm | 0.054599 | 0.054599 | 0.054599 | 0.0 | 0.53 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Other | | 0.1565 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 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 : 1771779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771779 -10.27269 -10.27269 -3.8709503 -0.71118432 -0.43552998 -10.466137 -10.27269 0 1771800 -10.272744 -10.272744 2.0864952 -0.052109815 3.2134591 3.0981364 -10.272744 0 1771900 -10.272751 -10.272751 -0.021836739 0.010092488 -0.11542155 0.039818847 -10.272751 0 1772000 -10.272751 -10.272751 -0.017096928 -0.041712478 0.046617536 -0.056195843 -10.272751 0 1772100 -10.272751 -10.272751 -0.00060129745 -0.00055640554 -0.00093204328 -0.00031544355 -10.272751 0 1772200 -10.272751 -10.272751 -0.00074760668 -0.0012143637 -0.00096059882 -6.7857482e-05 -10.272751 0 1772300 -10.272751 -10.272751 4.7127221e-06 7.8681361e-06 4.1713775e-06 2.0986528e-06 -10.272751 0 1772309 -10.272751 -10.272751 4.0415078e-07 -5.0415472e-07 7.880208e-09 1.7087268e-06 -10.272751 0 Loop time of 7.94224 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2726896014 -10.2727510672 -10.2727510672 Force two-norm initial, final = 0.0281423 4.66158e-09 Force max component initial, final = 0.0273327 4.4626e-09 Final line search alpha, max atom move = 1 4.4626e-09 Iterations, force evaluations = 530 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7597 | 7.7597 | 7.7597 | 0.0 | 97.70 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.18 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.01 Other | | 0.1238 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139590 ave 139590 max 139590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139590 Ave neighs/atom = 1203.36 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772309 -10.270476 -10.270476 4.2872696 -9.7866794 11.132881 11.515607 -10.270476 0 1772400 -10.27055 -10.27055 -0.19570771 -0.63145951 0.60245252 -0.55811613 -10.27055 0 1772500 -10.270552 -10.270552 -0.14487116 -0.37221578 -0.12259918 0.060201481 -10.270552 0 1772600 -10.270553 -10.270553 -0.039235413 -0.017566209 -0.15116253 0.051022502 -10.270553 0 1772700 -10.270553 -10.270553 -0.0055070114 0.002140691 -0.0040970407 -0.014564685 -10.270553 0 1772800 -10.270553 -10.270553 -0.0035947332 -0.01076967 0.0063153019 -0.0063298312 -10.270553 0 1772900 -10.270553 -10.270553 -0.00067527232 -0.0011379543 0.00042924564 -0.0013171083 -10.270553 0 1773000 -10.270553 -10.270553 -7.3716907e-05 -8.9585038e-05 -7.6331286e-05 -5.5234398e-05 -10.270553 0 1773018 -10.270553 -10.270553 1.2427974e-06 -5.0311683e-06 -7.7369437e-06 1.6496504e-05 -10.270553 0 Loop time of 10.6119 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.270475638 -10.2705530934 -10.2705530934 Force two-norm initial, final = 0.0495276 3.47816e-07 Force max component initial, final = 0.0300696 7.15464e-08 Final line search alpha, max atom move = 0.5 3.57732e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.78 Neigh | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.14 Comm | 0.057552 | 0.057552 | 0.057552 | 0.0 | 0.54 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.163 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139762 ave 139762 max 139762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139762 Ave neighs/atom = 1204.84 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 : 1773018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773018 -10.267126 -10.267126 6.4909723 -8.5415289 10.663854 17.350592 -10.267126 0 1773100 -10.26728 -10.26728 0.0062772126 0.072255078 0.18495034 -0.23837378 -10.26728 0 1773200 -10.267282 -10.267282 0.11111458 0.31244895 0.0039633632 0.016931442 -10.267282 0 1773300 -10.267283 -10.267283 0.025172854 -0.0056672841 -0.017641241 0.098827086 -10.267283 0 1773400 -10.267283 -10.267283 0.00010767449 -0.0019922756 0.0023272747 -1.1975575e-05 -10.267283 0 1773500 -10.267283 -10.267283 -0.014833483 8.3090081e-05 -0.028886698 -0.015696843 -10.267283 0 1773600 -10.267283 -10.267283 0.0070677541 0.016647938 -0.0011880567 0.0057433807 -10.267283 0 1773700 -10.267283 -10.267283 -0.00044958416 0.00011701219 -0.0014999536 3.4188908e-05 -10.267283 0 1773800 -10.267283 -10.267283 0.0027755541 0.0019489609 0.0080239295 -0.0016462281 -10.267283 0 1773900 -10.267283 -10.267283 0.00012520293 0.00024685662 8.2658548e-05 4.6093629e-05 -10.267283 0 1774000 -10.267283 -10.267283 2.5312002e-05 1.2688731e-05 2.3650022e-05 3.9597253e-05 -10.267283 0 1774080 -10.267283 -10.267283 2.7122376e-09 4.3303804e-07 -2.2079782e-07 -2.041035e-07 -10.267283 0 Loop time of 15.9443 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2671261697 -10.2672828242 -10.2672828242 Force two-norm initial, final = 0.0586232 2.71726e-09 Force max component initial, final = 0.045312 1.13138e-09 Final line search alpha, max atom move = 0.5 5.65689e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.594 | 15.594 | 15.594 | 0.0 | 97.80 Neigh | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.11 Comm | 0.085901 | 0.085901 | 0.085901 | 0.0 | 0.54 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.2448 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139762 ave 139762 max 139762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139762 Ave neighs/atom = 1204.84 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 : 1774080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774080 -10.263535 -10.263535 7.1678957 -7.028585 9.409266 19.123006 -10.263535 0 1774100 -10.263697 -10.263697 1.7853522 2.6580836 4.1074719 -1.409499 -10.263697 0 1774200 -10.263718 -10.263718 -0.062157091 -0.095542992 -0.51311776 0.42218948 -10.263718 0 1774300 -10.263719 -10.263719 -0.12763587 -0.015567885 -0.12298198 -0.24435776 -10.263719 0 1774400 -10.263719 -10.263719 5.9107969e-05 0.00033455877 0.0021391433 -0.0022963781 -10.263719 0 1774500 -10.263719 -10.263719 -0.0030707738 -0.0027245623 -0.0029230887 -0.0035646705 -10.263719 0 1774600 -10.263719 -10.263719 -0.0017159756 -0.0025540149 -0.0024513476 -0.00014256432 -10.263719 0 1774680 -10.263719 -10.263719 -0.00051443884 -0.0014560857 -0.0015368452 0.0014496145 -10.263719 0 Loop time of 9.00216 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2635353446 -10.2637189973 -10.2637189973 Force two-norm initial, final = 0.0597325 7.40263e-06 Force max component initial, final = 0.0499509 4.01486e-06 Final line search alpha, max atom move = 1 4.01486e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.791 | 8.791 | 8.791 | 0.0 | 97.65 Neigh | 0.023624 | 0.023624 | 0.023624 | 0.0 | 0.26 Comm | 0.049292 | 0.049292 | 0.049292 | 0.0 | 0.55 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.01 Other | | 0.1375 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139702 ave 139702 max 139702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139702 Ave neighs/atom = 1204.33 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774680 -10.260247 -10.260247 6.6905198 -5.5240288 7.7299641 17.865624 -10.260247 0 1774700 -10.260386 -10.260386 -0.26012671 -1.2827804 0.30383198 0.19856828 -10.260386 0 1774800 -10.260402 -10.260402 -0.21089431 0.37566979 -0.57486873 -0.43348399 -10.260402 0 1774900 -10.260405 -10.260405 -0.016892994 -0.0037819227 0.0015429173 -0.048439978 -10.260405 0 1775000 -10.260405 -10.260405 -0.0074143272 0.0028687152 -0.0049324261 -0.020179271 -10.260405 0 1775100 -10.260405 -10.260405 0.0020363235 0.0050233192 0.00011035074 0.00097530053 -10.260405 0 1775200 -10.260405 -10.260405 0.00073085588 -0.00038588122 0.00061553039 0.0019629185 -10.260405 0 1775300 -10.260405 -10.260405 -0.0002814787 -0.00030440267 -0.00014728857 -0.00039274485 -10.260405 0 1775386 -10.260405 -10.260405 1.1870669e-07 1.0587473e-07 1.580792e-07 9.2166129e-08 -10.260405 0 Loop time of 10.6004 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2602466534 -10.2604053366 -10.2604053366 Force two-norm initial, final = 0.053933 3.81489e-09 Force max component initial, final = 0.0466773 8.96286e-10 Final line search alpha, max atom move = 0.5 4.48143e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 97.70 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.21 Comm | 0.057865 | 0.057865 | 0.057865 | 0.0 | 0.55 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139660 ave 139660 max 139660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139660 Ave neighs/atom = 1203.97 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 : 1775386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775386 -10.257565 -10.257565 5.5513877 -4.0443193 5.8997257 14.798757 -10.257565 0 1775400 -10.257652 -10.257652 -1.1050346 -1.3314421 -3.6569414 1.6732796 -10.257652 0 1775500 -10.25767 -10.25767 0.068419835 0.26173785 -0.29935168 0.24287333 -10.25767 0 1775600 -10.257671 -10.257671 -0.13758187 -0.31145671 -0.13215624 0.030867323 -10.257671 0 1775700 -10.257672 -10.257672 0.00042600238 -0.23510188 0.10861614 0.12776374 -10.257672 0 1775800 -10.257673 -10.257673 0.015229022 -0.0650529 -0.022618353 0.13335832 -10.257673 0 1775900 -10.257673 -10.257673 -0.036164269 -0.0077649065 -0.052225844 -0.048502056 -10.257673 0 1776000 -10.257673 -10.257673 -0.00018591473 0.00040463616 0.00072973638 -0.0016921167 -10.257673 0 1776100 -10.257673 -10.257673 0.0009581112 0.0025104976 0.002146218 -0.001782382 -10.257673 0 1776200 -10.257673 -10.257673 5.12684e-05 5.648185e-05 4.8519366e-05 4.8803984e-05 -10.257673 0 1776300 -10.257673 -10.257673 3.924955e-06 -6.4459117e-06 -5.6389964e-07 1.8784676e-05 -10.257673 0 1776400 -10.257673 -10.257673 -1.9622373e-06 -2.8366407e-06 -4.7776066e-06 1.7275356e-06 -10.257673 0 1776403 -10.257673 -10.257673 1.0970013e-05 -2.3917065e-06 9.0437444e-06 2.6258e-05 -10.257673 0 Loop time of 15.2424 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 = -10.2575648026 -10.2576732633 -10.2576732633 Force two-norm initial, final = 0.0438404 7.3109e-08 Force max component initial, final = 0.0386729 6.86167e-08 Final line search alpha, max atom move = 1 6.86167e-08 Iterations, force evaluations = 1017 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 97.85 Neigh | 0.010905 | 0.010905 | 0.010905 | 0.0 | 0.07 Comm | 0.082211 | 0.082211 | 0.082211 | 0.0 | 0.54 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.2336 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776403 -10.25565 -10.25565 3.9646373 -2.7429017 4.0211841 10.61563 -10.25565 0 1776500 -10.255706 -10.255706 -0.11525455 -0.13438967 -0.24471677 0.03334279 -10.255706 0 1776600 -10.255707 -10.255707 -0.1183866 -0.2226592 -0.14032419 0.007823591 -10.255707 0 1776700 -10.255707 -10.255707 -0.027031615 -0.038150422 -0.035719188 -0.0072252351 -10.255707 0 1776800 -10.255707 -10.255707 0.0073020694 -0.0024349462 -0.032942408 0.057283563 -10.255707 0 1776900 -10.255707 -10.255707 0.002071537 0.0057343155 0.0025827864 -0.0021024907 -10.255707 0 1777000 -10.255707 -10.255707 0.00010243671 0.0003098642 0.00050000214 -0.00050255623 -10.255707 0 1777100 -10.255707 -10.255707 7.030422e-05 1.4579718e-05 0.00017268762 2.3645324e-05 -10.255707 0 1777109 -10.255707 -10.255707 -1.3214498e-08 -7.3304042e-07 2.6330924e-06 -1.9396954e-06 -10.255707 0 Loop time of 10.5784 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2556504255 -10.2557070632 -10.2557070632 Force two-norm initial, final = 0.0311668 1.52467e-07 Force max component initial, final = 0.0277465 3.13987e-08 Final line search alpha, max atom move = 0.5 1.56993e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 97.78 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 0.14 Comm | 0.057333 | 0.057333 | 0.057333 | 0.0 | 0.54 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.162 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139627 ave 139627 max 139627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139627 Ave neighs/atom = 1203.68 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777109 -10.254583 -10.254583 2.250726 -1.4196524 2.2086665 5.9631639 -10.254583 0 1777200 -10.254601 -10.254601 0.017302906 0.051406367 -0.043261269 0.04376362 -10.254601 0 1777300 -10.254602 -10.254602 0.018211151 0.066398691 0.027705542 -0.039470781 -10.254602 0 1777400 -10.254602 -10.254602 0.00085167076 -0.0029561454 0.0030713923 0.0024397653 -10.254602 0 1777479 -10.254602 -10.254602 -7.7555361e-07 -6.3785693e-05 5.0520717e-05 1.0938315e-05 -10.254602 0 Loop time of 5.53348 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2545829804 -10.2546015728 -10.2546015728 Force two-norm initial, final = 0.017404 2.87188e-07 Force max component initial, final = 0.0155883 1.66758e-07 Final line search alpha, max atom move = 0.5 8.33792e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4102 | 5.4102 | 5.4102 | 0.0 | 97.77 Neigh | 0.0072882 | 0.0072882 | 0.0072882 | 0.0 | 0.13 Comm | 0.030129 | 0.030129 | 0.030129 | 0.0 | 0.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Other | | 0.08543 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139570 ave 139570 max 139570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139570 Ave neighs/atom = 1203.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777479 -10.254395 -10.254395 0.40210844 -0.27781889 0.40820428 1.0759399 -10.254395 0 1777500 -10.254397 -10.254397 0.014371783 0.061855956 0.040246163 -0.058986771 -10.254397 0 1777600 -10.254397 -10.254397 -0.018019315 0.017524466 -0.02089924 -0.05068317 -10.254397 0 1777700 -10.254397 -10.254397 -0.013678722 -0.041330586 -0.010110963 0.010405384 -10.254397 0 1777800 -10.254397 -10.254397 0.010266499 0.00095057421 0.0012318096 0.028617114 -10.254397 0 1777900 -10.254397 -10.254397 -0.0013638015 -0.0076571709 -0.0051928235 0.0087585898 -10.254397 0 1778000 -10.254397 -10.254397 0.0020786868 -0.003245262 -0.0017332154 0.011214538 -10.254397 0 1778100 -10.254397 -10.254397 0.0027130179 0.0010581287 0.001208294 0.005872631 -10.254397 0 1778200 -10.254397 -10.254397 -0.0012426797 -0.0017996815 -0.0009223304 -0.0010060274 -10.254397 0 1778300 -10.254397 -10.254397 -0.00044401822 -0.00033950268 0.00012867301 -0.001121225 -10.254397 0 1778371 -10.254397 -10.254397 0.0003229658 0.00063865635 0.00023506424 9.5176812e-05 -10.254397 0 Loop time of 13.3446 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2543954019 -10.2543969515 -10.2543969515 Force two-norm initial, final = 0.00326124 2.09517e-06 Force max component initial, final = 0.00281283 1.66967e-06 Final line search alpha, max atom move = 1 1.66967e-06 Iterations, force evaluations = 892 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071723 | 0.071723 | 0.071723 | 0.0 | 0.54 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.2046 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139598 ave 139598 max 139598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139598 Ave neighs/atom = 1203.43 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778371 -10.255092 -10.255092 -1.3383618 0.92982915 -1.3002014 -3.6447131 -10.255092 0 1778400 -10.2551 -10.2551 0.025110229 -0.0035215014 0.039736806 0.039115382 -10.2551 0 1778500 -10.2551 -10.2551 0.021362332 0.020507089 -0.023642475 0.067222381 -10.2551 0 1778600 -10.2551 -10.2551 -0.04054614 -0.031054357 -0.052144781 -0.038439284 -10.2551 0 1778700 -10.2551 -10.2551 0.00066075083 0.0012924906 0.00047969063 0.00021007123 -10.2551 0 1778724 -10.2551 -10.2551 1.6686339e-05 6.754334e-05 5.5282292e-05 -7.2766615e-05 -10.2551 0 Loop time of 5.28668 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2550922485 -10.2551001036 -10.2551001036 Force two-norm initial, final = 0.0106515 5.13414e-07 Force max component initial, final = 0.00952851 1.90238e-07 Final line search alpha, max atom move = 0.5 9.51189e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1725 | 5.1725 | 5.1725 | 0.0 | 97.84 Neigh | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.07 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 0.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Other | | 0.08134 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139604 ave 139604 max 139604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139604 Ave neighs/atom = 1203.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778724 -10.256652 -10.256652 -3.0236104 2.0901201 -2.9957906 -8.1651608 -10.256652 0 1778800 -10.256686 -10.256686 0.14882892 -0.031030548 0.21337017 0.26414715 -10.256686 0 1778900 -10.256686 -10.256686 0.087898135 0.18209192 -0.062165071 0.14376755 -10.256686 0 1779000 -10.256687 -10.256687 0.045912328 0.15322274 0.017614841 -0.033100595 -10.256687 0 1779100 -10.256687 -10.256687 -0.27235653 -0.25378148 -0.15543529 -0.40785282 -10.256687 0 1779200 -10.256687 -10.256687 -0.014237923 -0.01272447 -0.018009874 -0.011979425 -10.256687 0 1779300 -10.256687 -10.256687 0.0034214899 0.0041485958 0.0021585047 0.0039573692 -10.256687 0 1779400 -10.256687 -10.256687 -0.00080288891 -0.0012747162 0.00018572175 -0.0013196723 -10.256687 0 1779435 -10.256687 -10.256687 2.2844583e-07 3.4670932e-05 1.6876274e-06 -3.5673222e-05 -10.256687 0 Loop time of 10.6722 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2566515052 -10.2566874503 -10.2566874503 Force two-norm initial, final = 0.0238808 3.76149e-07 Force max component initial, final = 0.0213454 9.32589e-08 Final line search alpha, max atom move = 0.5 4.66295e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 97.74 Neigh | 0.018617 | 0.018617 | 0.018617 | 0.0 | 0.17 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 0.54 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.01 Other | | 0.1634 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139562 ave 139562 max 139562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139562 Ave neighs/atom = 1203.12 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 : 1779435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779435 -10.259012 -10.259012 -4.5278928 3.2789214 -4.6670644 -12.195535 -10.259012 0 1779500 -10.259091 -10.259091 0.14618283 0.21179168 0.12738765 0.099369155 -10.259091 0 1779600 -10.259093 -10.259093 -0.017122722 -0.0081268188 -0.01589636 -0.027344989 -10.259093 0 1779700 -10.259093 -10.259093 0.0046932567 0.026517279 -0.007306066 -0.0051314429 -10.259093 0 1779790 -10.259093 -10.259093 -1.4321158e-06 -0.00012895621 -9.0233667e-05 0.00021489353 -10.259093 0 Loop time of 5.33036 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2590122002 -10.2590925681 -10.2590925681 Force two-norm initial, final = 0.035921 1.16166e-06 Force max component initial, final = 0.0318782 5.61731e-07 Final line search alpha, max atom move = 0.5 2.80866e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1919 | 5.1919 | 5.1919 | 0.0 | 97.40 Neigh | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.48 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 0.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Other | | 0.08209 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 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 : 1779790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779790 -10.262048 -10.262048 -5.7361503 4.4708165 -6.2756559 -15.403612 -10.262048 0 1779800 -10.262137 -10.262137 0.64219101 4.16498 5.1319334 -7.3703404 -10.262137 0 1779900 -10.262177 -10.262177 -0.15509561 -0.1375821 -0.16561811 -0.16208663 -10.262177 0 1780000 -10.262178 -10.262178 0.077782632 0.028623 0.09443454 0.11029035 -10.262178 0 1780100 -10.262178 -10.262178 -0.0026955418 -0.050601916 -0.034296269 0.07681156 -10.262178 0 1780200 -10.262178 -10.262178 0.018132168 -0.03930346 0.031615024 0.062084939 -10.262178 0 1780300 -10.262178 -10.262178 0.0074414848 0.010332283 0.037373544 -0.025381373 -10.262178 0 1780400 -10.262178 -10.262178 0.0065288058 0.0051667582 -0.0068881816 0.021307841 -10.262178 0 1780500 -10.262178 -10.262178 -0.0065912349 -0.0057728394 -0.0071331355 -0.0068677296 -10.262178 0 1780600 -10.262178 -10.262178 0.0021992803 0.0066419763 -0.00053289076 0.00048875539 -10.262178 0 1780700 -10.262178 -10.262178 -0.0014610986 -0.001568749 -0.002932833 0.00011828613 -10.262178 0 1780800 -10.262178 -10.262178 0.00048068847 0.0006438192 0.00092884516 -0.00013059896 -10.262178 0 1780850 -10.262178 -10.262178 -1.8501399e-06 5.4308162e-05 -5.2392685e-05 -7.465897e-06 -10.262178 0 Loop time of 15.855 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.26204797 -10.2621780294 -10.2621780294 Force two-norm initial, final = 0.0459256 6.12909e-07 Force max component initial, final = 0.0402573 1.51938e-07 Final line search alpha, max atom move = 0.5 7.59689e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 97.78 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 0.13 Comm | 0.08629 | 0.08629 | 0.08629 | 0.0 | 0.54 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.01 Other | | 0.2443 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139585 ave 139585 max 139585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139585 Ave neighs/atom = 1203.32 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780850 -10.265521 -10.265521 -6.4612408 5.7533586 -7.827008 -17.310073 -10.265521 0 1780900 -10.265682 -10.265682 0.12498693 1.3211472 -0.37034878 -0.57583766 -10.265682 0 1781000 -10.265688 -10.265688 -0.021812802 -0.015431487 -0.021252632 -0.028754287 -10.265688 0 1781100 -10.265688 -10.265688 -0.030690959 0.018207692 -0.018552054 -0.091728515 -10.265688 0 1781200 -10.265688 -10.265688 0.00033023963 0.00095951341 -0.00090389044 0.00093509593 -10.265688 0 1781300 -10.265688 -10.265688 -1.5845631e-05 -5.8103139e-05 -8.4951393e-05 9.5517639e-05 -10.265688 0 1781322 -10.265688 -10.265688 -1.3291157e-05 -1.7168251e-05 -1.4611746e-05 -8.0934748e-06 -10.265688 0 Loop time of 7.08897 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2655214652 -10.2656883268 -10.2656883268 Force two-norm initial, final = 0.0528729 7.97211e-08 Force max component initial, final = 0.0452306 4.48436e-08 Final line search alpha, max atom move = 1 4.48436e-08 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9086 | 6.9086 | 6.9086 | 0.0 | 97.46 Neigh | 0.031418 | 0.031418 | 0.031418 | 0.0 | 0.44 Comm | 0.039782 | 0.039782 | 0.039782 | 0.0 | 0.56 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.1086 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139614 ave 139614 max 139614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139614 Ave neighs/atom = 1203.57 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781322 -10.269017 -10.269017 -6.3587214 7.1540962 -9.180172 -17.050088 -10.269017 0 1781400 -10.269176 -10.269176 0.28485662 0.13664314 0.31451283 0.4034139 -10.269176 0 1781500 -10.269179 -10.269179 0.27402102 0.16172087 0.32733749 0.33300468 -10.269179 0 1781600 -10.26918 -10.26918 0.26318658 0.22273447 0.36851972 0.19830556 -10.26918 0 1781700 -10.269183 -10.269183 -0.053392519 0.060727854 -0.1222286 -0.098676811 -10.269183 0 1781800 -10.269183 -10.269183 0.0012189517 0.0013796319 -0.0030889049 0.0053661283 -10.269183 0 1781900 -10.269183 -10.269183 -0.0053278457 -0.01587342 0.0071664238 -0.007276541 -10.269183 0 1782000 -10.269183 -10.269183 -3.8422044e-05 0.001576632 -0.0023195838 0.00062768574 -10.269183 0 1782053 -10.269183 -10.269183 9.9827357e-05 5.6981462e-05 0.00018028899 6.2211624e-05 -10.269183 0 Loop time of 10.9474 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2690172622 -10.2691831632 -10.2691831632 Force two-norm initial, final = 0.0548863 7.96867e-07 Force max component initial, final = 0.0445411 4.70941e-07 Final line search alpha, max atom move = 1 4.70941e-07 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.697 | 10.697 | 10.697 | 0.0 | 97.71 Neigh | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.20 Comm | 0.060093 | 0.060093 | 0.060093 | 0.0 | 0.55 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.1682 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139619 ave 139619 max 139619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139619 Ave neighs/atom = 1203.61 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 : 1782053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782053 -10.271875 -10.271875 -5.1102885 8.584827 -10.180491 -13.735201 -10.271875 0 1782100 -10.27198 -10.27198 -0.73914391 -1.1889623 -1.2624913 0.23402184 -10.27198 0 1782200 -10.271984 -10.271984 0.086694318 -0.11454438 -0.20338505 0.57801238 -10.271984 0 1782300 -10.271986 -10.271986 0.15177498 0.15399391 0.1783349 0.12299614 -10.271986 0 1782400 -10.271986 -10.271986 0.12280654 -0.004447818 0.031539162 0.34132828 -10.271986 0 1782500 -10.271987 -10.271987 0.027564139 0.064137 0.015917931 0.0026374858 -10.271987 0 1782600 -10.271987 -10.271987 0.0080613025 0.026212794 -0.020847645 0.018818759 -10.271987 0 1782700 -10.271987 -10.271987 -0.016724255 -0.013836055 -0.021686839 -0.014649871 -10.271987 0 1782800 -10.271987 -10.271987 0.0022700604 -0.0028211384 0.0032526629 0.0063786568 -10.271987 0 1782900 -10.271987 -10.271987 -7.6679297e-05 0.00066209405 0.00045110831 -0.0013432402 -10.271987 0 1783000 -10.271987 -10.271987 -7.0319435e-05 1.7026661e-05 -0.0015997638 0.0013717789 -10.271987 0 1783100 -10.271987 -10.271987 3.2137148e-05 0.00050929782 -8.1664745e-05 -0.00033122163 -10.271987 0 1783200 -10.271987 -10.271987 -9.1107322e-05 -0.00013508241 -5.0006139e-05 -8.8233417e-05 -10.271987 0 1783300 -10.271987 -10.271987 5.4964834e-08 2.3675994e-07 -3.9193661e-07 3.2007117e-07 -10.271987 0 1783400 -10.271987 -10.271987 4.3712435e-08 5.8585342e-08 2.3508004e-08 4.9043958e-08 -10.271987 0 1783500 -10.271987 -10.271987 -8.2582103e-10 -1.2231099e-09 -1.4706769e-10 -1.1072855e-09 -10.271987 0 1783600 -10.271987 -10.271987 1.1984256e-10 6.8826591e-10 -1.0642368e-10 -2.2231456e-10 -10.271987 0 1783694 -10.271987 -10.271987 -1.3692602e-10 -1.6441208e-10 -1.0459162e-10 -1.4177437e-10 -10.271987 0 Loop time of 24.5885 on 1 procs for 1641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2718747818 -10.2719865444 -10.2719865444 Force two-norm initial, final = 0.050651 6.90408e-13 Force max component initial, final = 0.0358735 4.29231e-13 Final line search alpha, max atom move = 1 4.29231e-13 Iterations, force evaluations = 1641 3278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.062 | 24.062 | 24.062 | 0.0 | 97.86 Neigh | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.06 Comm | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.54 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.01 Other | | 0.3772 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 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 : 1783694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783694 -10.273194 -10.273194 -2.2638948 9.9197965 -10.534941 -6.1765397 -10.273194 0 1783700 -10.273218 -10.273218 -1.8402796 -0.26813903 -1.9352184 -3.3174813 -10.273218 0 1783800 -10.273226 -10.273226 0.10284295 0.16647164 -0.0013644345 0.14342166 -10.273226 0 1783900 -10.273226 -10.273226 0.17687118 0.017072206 0.27510806 0.23843327 -10.273226 0 1784000 -10.273226 -10.273226 3.5529923e-05 -0.0088470497 0.0011579256 0.0077957138 -10.273226 0 1784100 -10.273226 -10.273226 0.0093001532 0.016122493 0.0072426536 0.0045353126 -10.273226 0 1784200 -10.273226 -10.273226 0.00064565186 -0.00049967528 -0.00046403412 0.002900665 -10.273226 0 1784300 -10.273226 -10.273226 -6.0839272e-06 -1.7687884e-05 -2.432619e-05 2.3762293e-05 -10.273226 0 1784400 -10.273226 -10.273226 -1.2059972e-07 -1.4636143e-07 -1.1629843e-07 -9.9139311e-08 -10.273226 0 Loop time of 10.6088 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2731941066 -10.2732264357 -10.2732264357 Force two-norm initial, final = 0.0412885 1.73264e-08 Force max component initial, final = 0.0275103 5.15076e-09 Final line search alpha, max atom move = 0.5 2.57538e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.82 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 0.11 Comm | 0.057506 | 0.057506 | 0.057506 | 0.0 | 0.54 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.01 Other | | 0.1621 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139426 ave 139426 max 139426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139426 Ave neighs/atom = 1201.95 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 : 1784400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784400 -10.272041 -10.272041 2.2361207 10.823487 -10.03549 5.9203654 -10.272041 0 1784500 -10.272074 -10.272074 0.20068133 0.41996232 0.20488754 -0.022805869 -10.272074 0 1784600 -10.272075 -10.272075 -0.082399617 -0.13961395 -0.069955667 -0.037629239 -10.272075 0 1784700 -10.272075 -10.272075 0.059630192 0.054987592 0.063363409 0.060539574 -10.272075 0 1784800 -10.272075 -10.272075 -0.0012373189 -0.023005293 0.031284135 -0.011990799 -10.272075 0 1784900 -10.272075 -10.272075 0.0067093194 0.010542221 0.0029356501 0.0066500876 -10.272075 0 1785000 -10.272075 -10.272075 -0.00693585 0.00078231077 -0.015657636 -0.005932225 -10.272075 0 1785100 -10.272075 -10.272075 0.00057885218 0.0036011515 -0.0022269938 0.00036239887 -10.272075 0 1785200 -10.272075 -10.272075 0.0019254488 0.0043851122 0.0016439305 -0.00025269647 -10.272075 0 1785275 -10.272075 -10.272075 -0.00022134485 -0.00017397835 1.9648448e-05 -0.00050970463 -10.272075 0 Loop time of 13.0833 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2720414926 -10.2720749243 -10.2720749243 Force two-norm initial, final = 0.041752 1.41277e-06 Force max component initial, final = 0.0282618 1.33089e-06 Final line search alpha, max atom move = 1 1.33089e-06 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 97.82 Neigh | 0.010987 | 0.010987 | 0.010987 | 0.0 | 0.08 Comm | 0.070884 | 0.070884 | 0.070884 | 0.0 | 0.54 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.01 Other | | 0.2019 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139360 ave 139360 max 139360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139360 Ave neighs/atom = 1201.38 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 : 1785275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785275 -10.267923 -10.267923 7.7787681 10.814249 -8.5945732 21.116628 -10.267923 0 1785300 -10.268137 -10.268137 2.0198477 1.0360664 -1.0340085 6.0574852 -10.268137 0 1785400 -10.268155 -10.268155 0.016472573 0.066037469 -0.45696842 0.44034866 -10.268155 0 1785500 -10.268157 -10.268157 0.10381665 0.071357644 -0.1099396 0.35003191 -10.268157 0 1785600 -10.268159 -10.268159 0.061898956 -0.065405534 0.066873986 0.18422842 -10.268159 0 1785700 -10.26816 -10.26816 0.10037724 0.089510956 0.080328196 0.13129256 -10.26816 0 1785800 -10.26816 -10.26816 0.0014521347 -0.001088066 -0.0023445457 0.0077890157 -10.26816 0 1785900 -10.26816 -10.26816 0.0018960679 0.0033836846 0.0027466356 -0.00044211631 -10.26816 0 1785986 -10.26816 -10.26816 -2.5494679e-06 -4.3599799e-06 -2.9509059e-06 -3.3751785e-07 -10.26816 0 Loop time of 10.6368 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2679234292 -10.2681598293 -10.2681598293 Force two-norm initial, final = 0.0671767 2.44616e-07 Force max component initial, final = 0.0551426 4.87274e-08 Final line search alpha, max atom move = 0.5 2.43637e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.63 Neigh | 0.029149 | 0.029149 | 0.029149 | 0.0 | 0.27 Comm | 0.05832 | 0.05832 | 0.05832 | 0.0 | 0.55 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.1642 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139385 ave 139385 max 139385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139385 Ave neighs/atom = 1201.59 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 : 1785986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785986 -10.261199 -10.261199 13.001977 9.56529 -6.6143231 36.054964 -10.261199 0 1786000 -10.2617 -10.2617 -1.5896216 2.561696 -7.7060969 0.37553629 -10.2617 0 1786100 -10.261812 -10.261812 1.0568598 1.2560517 1.4477854 0.46674225 -10.261812 0 1786200 -10.261815 -10.261815 0.007098196 0.082254832 0.22147594 -0.28243619 -10.261815 0 1786300 -10.261817 -10.261817 0.21660924 0.48032489 0.25568197 -0.086179142 -10.261817 0 1786400 -10.261819 -10.261819 -0.072664382 -0.09383295 -0.13505217 0.010891974 -10.261819 0 1786500 -10.261819 -10.261819 0.0085508655 0.0147554 0.019132292 -0.0082350954 -10.261819 0 1786600 -10.261819 -10.261819 -0.00064402795 -0.001871592 -0.0018684758 0.0018079839 -10.261819 0 1786700 -10.261819 -10.261819 -0.00018488185 -0.00060408624 -0.00023501935 0.00028446003 -10.261819 0 1786800 -10.261819 -10.261819 1.4881425e-06 -1.1848757e-05 -1.9718293e-06 1.8285014e-05 -10.261819 0 1786835 -10.261819 -10.261819 2.1223354e-07 7.0650717e-07 4.8593233e-07 -5.5573887e-07 -10.261819 0 Loop time of 12.7043 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611993766 -10.2618186105 -10.2618186105 Force two-norm initial, final = 0.101327 3.51265e-09 Force max component initial, final = 0.0941743 1.84606e-09 Final line search alpha, max atom move = 0.5 9.23031e-10 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 97.56 Neigh | 0.043684 | 0.043684 | 0.043684 | 0.0 | 0.34 Comm | 0.07004 | 0.07004 | 0.07004 | 0.0 | 0.55 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.01 Other | | 0.1958 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139334 ave 139334 max 139334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139334 Ave neighs/atom = 1201.16 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 : 1786835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786835 -10.252916 -10.252916 16.750466 7.3944285 -4.527238 47.384207 -10.252916 0 1786900 -10.253899 -10.253899 -0.99763548 0.064939849 -1.8172064 -1.2406399 -10.253899 0 1787000 -10.253913 -10.253913 0.047906211 0.0047880219 -0.031446341 0.17037695 -10.253913 0 1787100 -10.253913 -10.253913 0.0027544778 -0.011508253 0.016365284 0.0034064024 -10.253913 0 1787200 -10.253913 -10.253913 -0.0016982531 -0.0048289185 0.002517896 -0.0027837367 -10.253913 0 1787300 -10.253913 -10.253913 0.00075915422 0.001256884 0.0029306764 -0.0019100977 -10.253913 0 1787400 -10.253913 -10.253913 0.00069583538 0.00071006257 0.00063615044 0.00074129312 -10.253913 0 1787478 -10.253913 -10.253913 0.00034124551 7.1403961e-06 0.00032178905 0.00069480708 -10.253913 0 Loop time of 9.6026 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2529157818 -10.2539129054 -10.2539129054 Force two-norm initial, final = 0.128982 2.01525e-06 Force max component initial, final = 0.123816 1.81533e-06 Final line search alpha, max atom move = 1 1.81533e-06 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3681 | 9.3681 | 9.3681 | 0.0 | 97.56 Neigh | 0.03315 | 0.03315 | 0.03315 | 0.0 | 0.35 Comm | 0.0532 | 0.0532 | 0.0532 | 0.0 | 0.55 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.01 Other | | 0.1474 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139177 ave 139177 max 139177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139177 Ave neighs/atom = 1199.8 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 : 1787478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787478 -10.244187 -10.244187 18.477141 4.8409278 -2.7976398 53.388135 -10.244187 0 1787500 -10.245251 -10.245251 0.20639674 0.25331931 -2.376256 2.7421269 -10.245251 0 1787600 -10.245378 -10.245378 -1.0522547 -1.0160897 -0.90183616 -1.2388382 -10.245378 0 1787700 -10.245393 -10.245393 0.027846782 0.082451969 0.012466255 -0.011377878 -10.245393 0 1787800 -10.245393 -10.245393 -0.036019316 0.033997592 -0.075643522 -0.066412017 -10.245393 0 1787900 -10.245393 -10.245393 0.0044024584 0.0041241638 0.011999986 -0.0029167748 -10.245393 0 1788000 -10.245393 -10.245393 0.00087140271 0.0016897415 0.00033775814 0.00058670853 -10.245393 0 1788100 -10.245393 -10.245393 2.0516222e-05 3.3858136e-05 1.9823726e-05 7.8668035e-06 -10.245393 0 1788184 -10.245393 -10.245393 -1.3434449e-09 -5.5554872e-08 2.5520918e-08 2.6003619e-08 -10.245393 0 Loop time of 10.5864 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2441865584 -10.2453934444 -10.2453934444 Force two-norm initial, final = 0.143765 5.9728e-09 Force max component initial, final = 0.139578 1.13903e-09 Final line search alpha, max atom move = 0.5 5.69515e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.33 Neigh | 0.05967 | 0.05967 | 0.05967 | 0.0 | 0.56 Comm | 0.059927 | 0.059927 | 0.059927 | 0.0 | 0.57 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1625 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139109 ave 139109 max 139109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139109 Ave neighs/atom = 1199.22 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788184 -10.235776 -10.235776 18.457212 2.4545507 -1.61788 54.534966 -10.235776 0 1788200 -10.236819 -10.236819 -1.8641805 3.0029854 -7.0250966 -1.5704302 -10.236819 0 1788300 -10.236993 -10.236993 -0.30392689 -0.63288837 -0.25444086 -0.024451434 -10.236993 0 1788400 -10.236995 -10.236995 -0.0062591708 0.073845382 0.049942494 -0.14256539 -10.236995 0 1788500 -10.236996 -10.236996 0.35024613 0.46310013 0.23613556 0.35150271 -10.236996 0 1788600 -10.236998 -10.236998 0.11678755 0.18406762 0.069286235 0.097008794 -10.236998 0 1788700 -10.236998 -10.236998 0.064862063 0.13268254 -0.0053567117 0.067260365 -10.236998 0 1788800 -10.236998 -10.236998 -0.0017771779 0.0019561619 -0.0035192396 -0.0037684561 -10.236998 0 1788900 -10.236998 -10.236998 0.0081802096 -0.010619793 0.035503982 -0.0003435606 -10.236998 0 1788984 -10.236998 -10.236998 6.7961494e-05 0.00021107404 0.00014188064 -0.0001490702 -10.236998 0 Loop time of 11.9285 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2357755983 -10.2369979841 -10.2369979841 Force two-norm initial, final = 0.146263 8.11463e-07 Force max component initial, final = 0.142663 5.5258e-07 Final line search alpha, max atom move = 1 5.5258e-07 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.637 | 11.637 | 11.637 | 0.0 | 97.56 Neigh | 0.040454 | 0.040454 | 0.040454 | 0.0 | 0.34 Comm | 0.06617 | 0.06617 | 0.06617 | 0.0 | 0.55 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.01 Other | | 0.1839 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139081 ave 139081 max 139081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139081 Ave neighs/atom = 1198.97 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788984 -10.22808 -10.22808 17.330561 0.58678121 -0.83850698 52.243409 -10.22808 0 1789000 -10.229022 -10.229022 -2.3095846 -3.7410932 -3.9719459 0.7842854 -10.229022 0 1789100 -10.229182 -10.229182 -0.14165977 0.3072699 -0.83268725 0.10043804 -10.229182 0 1789200 -10.229183 -10.229183 0.038773367 0.088802705 0.14238544 -0.11486805 -10.229183 0 1789300 -10.229183 -10.229183 0.0073435296 0.050891766 -0.099614371 0.070753193 -10.229183 0 1789400 -10.229183 -10.229183 -0.018191663 -0.010981723 -0.02601874 -0.017574526 -10.229183 0 1789500 -10.229183 -10.229183 0.0078636217 0.0012458014 0.0096866512 0.012658412 -10.229183 0 1789600 -10.229183 -10.229183 0.0043736225 0.0073425177 0.0092246766 -0.0034463268 -10.229183 0 1789700 -10.229183 -10.229183 -0.0024180932 0.0026237403 -0.0072975666 -0.0025804534 -10.229183 0 1789800 -10.229183 -10.229183 0.00078087606 -0.0004833003 0.0023262961 0.00049963234 -10.229183 0 1789900 -10.229183 -10.229183 0.00036862296 0.00015794095 0.00055991475 0.00038801319 -10.229183 0 1790000 -10.229183 -10.229183 -5.0691995e-05 0.00045963631 -0.00064681121 3.5098917e-05 -10.229183 0 1790041 -10.229183 -10.229183 -2.3279484e-08 -4.903968e-07 2.4498437e-07 1.7557398e-07 -10.229183 0 Loop time of 15.7518 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2280795365 -10.2291834006 -10.2291834006 Force two-norm initial, final = 0.139927 2.33559e-07 Force max component initial, final = 0.136754 5.51508e-08 Final line search alpha, max atom move = 0.5 2.75754e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 97.63 Neigh | 0.040868 | 0.040868 | 0.040868 | 0.0 | 0.26 Comm | 0.086571 | 0.086571 | 0.086571 | 0.0 | 0.55 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.2452 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139017 ave 139017 max 139017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139017 Ave neighs/atom = 1198.42 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790041 -10.22126 -10.22126 15.620858 -0.69271223 -0.35128923 47.906574 -10.22126 0 1790100 -10.222147 -10.222147 -2.247266 -0.17916208 -4.9915545 -1.5710815 -10.222147 0 1790200 -10.222182 -10.222182 0.22900563 0.35517213 0.064358441 0.26748631 -10.222182 0 1790300 -10.222182 -10.222182 -0.016172707 -0.019409738 -0.032265831 0.0031574481 -10.222182 0 1790400 -10.222182 -10.222182 0.016615752 -0.019082539 0.030326267 0.03860353 -10.222182 0 1790500 -10.222182 -10.222182 -0.021917244 -0.0070365587 -0.025711859 -0.033003315 -10.222182 0 1790600 -10.222182 -10.222182 0.0014536303 -0.010098513 0.016503375 -0.0020439715 -10.222182 0 1790700 -10.222182 -10.222182 -0.00019726889 -0.0028891773 -0.00014682206 0.0024441927 -10.222182 0 1790800 -10.222182 -10.222182 -0.00096994085 -0.00090100767 -0.0012401105 -0.00076870436 -10.222182 0 1790900 -10.222182 -10.222182 0.00078867476 0.00095529853 0.000579451 0.00083127475 -10.222182 0 1791000 -10.222182 -10.222182 2.0815647e-05 -1.8653531e-06 2.9033367e-05 3.5278927e-05 -10.222182 0 1791098 -10.222182 -10.222182 -3.5387388e-08 -2.9903294e-08 4.7955508e-08 -1.2421438e-07 -10.222182 0 Loop time of 15.734 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2212597512 -10.2221817375 -10.2221817375 Force two-norm initial, final = 0.128289 1.30925e-08 Force max component initial, final = 0.125479 2.43155e-09 Final line search alpha, max atom move = 0.5 1.21577e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 97.66 Neigh | 0.036805 | 0.036805 | 0.036805 | 0.0 | 0.23 Comm | 0.087279 | 0.087279 | 0.087279 | 0.0 | 0.55 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.01 Other | | 0.2425 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138869 ave 138869 max 138869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138869 Ave neighs/atom = 1197.15 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 : 1791098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791098 -10.215356 -10.215356 13.619187 -1.4957628 -0.10427122 42.457596 -10.215356 0 1791100 -10.215402 -10.215402 -0.15646117 2.1837892 2.3556621 -5.0088349 -10.215402 0 1791200 -10.216081 -10.216081 -0.10577588 0.16657408 -0.37309601 -0.11080572 -10.216081 0 1791300 -10.216082 -10.216082 0.0033396617 0.0047179403 0.011114477 -0.0058134324 -10.216082 0 1791400 -10.216082 -10.216082 0.00042001173 0.00032022092 0.0025212051 -0.0015813908 -10.216082 0 1791500 -10.216082 -10.216082 1.3803695e-05 1.0910963e-05 -1.8585836e-05 4.9085958e-05 -10.216082 0 1791600 -10.216082 -10.216082 1.9990292e-07 1.9200367e-06 -5.3735005e-07 -7.8297792e-07 -10.216082 0 1791700 -10.216082 -10.216082 1.5214656e-08 9.6453204e-10 3.5204226e-08 9.4752096e-09 -10.216082 0 1791800 -10.216082 -10.216082 -3.0055957e-09 -3.3264568e-09 -5.0824062e-09 -6.0792423e-10 -10.216082 0 1791900 -10.216082 -10.216082 2.9285924e-10 2.5064795e-10 2.1267126e-10 4.152585e-10 -10.216082 0 1791924 -10.216082 -10.216082 -9.0272585e-11 -6.7388715e-10 -3.9236601e-10 7.9543542e-10 -10.216082 0 Loop time of 12.3147 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 = -10.2153561238 -10.2160819393 -10.2160819393 Force two-norm initial, final = 0.113748 3.02141e-12 Force max component initial, final = 0.111272 2.08463e-12 Final line search alpha, max atom move = 1 2.08463e-12 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 97.54 Neigh | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.35 Comm | 0.068565 | 0.068565 | 0.068565 | 0.0 | 0.56 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.1899 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138813 ave 138813 max 138813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138813 Ave neighs/atom = 1196.66 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791924 -10.21035 -10.21035 11.60865 -1.8602189 0.026325498 36.659843 -10.21035 0 1792000 -10.210887 -10.210887 -0.43786509 0.40547182 -0.021160723 -1.6979064 -10.210887 0 1792100 -10.210894 -10.210894 -0.0082290075 -0.022081703 -0.012758012 0.010152692 -10.210894 0 1792200 -10.210894 -10.210894 -0.013141706 0.03275673 0.0038115113 -0.075993359 -10.210894 0 1792300 -10.210894 -10.210894 0.020366348 0.032513102 0.010955093 0.017630848 -10.210894 0 1792400 -10.210894 -10.210894 0.0013884008 -0.0020533818 0.0042325746 0.0019860095 -10.210894 0 1792500 -10.210894 -10.210894 0.00055147886 0.00020645064 3.1551481e-05 0.0014164344 -10.210894 0 1792600 -10.210894 -10.210894 -3.572215e-05 -6.1230368e-05 -1.3953931e-05 -3.1982151e-05 -10.210894 0 1792640 -10.210894 -10.210894 1.0959102e-06 -3.2845716e-06 1.9249743e-06 4.647328e-06 -10.210894 0 Loop time of 10.693 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2103504795 -10.2108937605 -10.2108937605 Force two-norm initial, final = 0.0982707 4.43697e-08 Force max component initial, final = 0.0961281 1.2186e-08 Final line search alpha, max atom move = 0.5 6.093e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 97.52 Neigh | 0.039915 | 0.039915 | 0.039915 | 0.0 | 0.37 Comm | 0.059661 | 0.059661 | 0.059661 | 0.0 | 0.56 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1648 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138938 ave 138938 max 138938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138938 Ave neighs/atom = 1197.74 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792640 -10.206202 -10.206202 9.5978496 -1.9624407 0.086672738 30.669317 -10.206202 0 1792700 -10.206573 -10.206573 -0.4142433 -0.81048088 -0.16659504 -0.26565397 -10.206573 0 1792800 -10.20658 -10.20658 -0.052453336 0.22696462 -0.29415516 -0.090169459 -10.20658 0 1792900 -10.206582 -10.206582 0.010342951 0.24067947 -0.13549614 -0.074154487 -10.206582 0 1793000 -10.206585 -10.206585 0.30515338 0.25557109 0.94355625 -0.2836672 -10.206585 0 1793100 -10.206587 -10.206587 -0.024486052 -0.016515678 -0.031568832 -0.025373647 -10.206587 0 1793200 -10.206587 -10.206587 -0.00080416211 0.0038236342 -0.0029456271 -0.0032904934 -10.206587 0 1793300 -10.206587 -10.206587 0.00059843027 -1.870705e-05 0.00030402131 0.0015099765 -10.206587 0 1793384 -10.206587 -10.206587 -1.62511e-06 -5.9562285e-05 6.1848266e-05 -7.1613111e-06 -10.206587 0 Loop time of 11.0505 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2062020326 -10.206587109 -10.206587109 Force two-norm initial, final = 0.0822791 5.95528e-07 Force max component initial, final = 0.0804577 1.62311e-07 Final line search alpha, max atom move = 0.5 8.11553e-08 Iterations, force evaluations = 744 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.793 | 10.793 | 10.793 | 0.0 | 97.67 Neigh | 0.02525 | 0.02525 | 0.02525 | 0.0 | 0.23 Comm | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.55 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.1709 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138866 ave 138866 max 138866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138866 Ave neighs/atom = 1197.12 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 : 1793384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793384 -10.202862 -10.202862 7.7324137 -1.803768 0.10945889 24.89155 -10.202862 0 1793400 -10.203078 -10.203078 -0.77217854 -2.3887992 0.54289524 -0.47063162 -10.203078 0 1793500 -10.203118 -10.203118 -0.09389204 -0.15450193 0.065987158 -0.19316134 -10.203118 0 1793600 -10.203118 -10.203118 -0.022721272 0.033788964 -0.0184604 -0.08349238 -10.203118 0 1793700 -10.203118 -10.203118 0.0079995608 0.026167141 0.016665257 -0.018833716 -10.203118 0 1793800 -10.203118 -10.203118 -0.0010979457 -0.02031138 -0.0081444685 0.025162011 -10.203118 0 1793900 -10.203118 -10.203118 -0.0012486715 -0.0058852796 0.0047252086 -0.0025859433 -10.203118 0 1794000 -10.203118 -10.203118 -0.00066684332 0.0010517099 0.0013285035 -0.0043807433 -10.203118 0 1794100 -10.203118 -10.203118 0.0016085766 -0.0078164229 0.016165859 -0.003523706 -10.203118 0 1794200 -10.203118 -10.203118 0.0025459617 0.0036877637 0.0030936937 0.00085642764 -10.203118 0 1794300 -10.203118 -10.203118 0.00042693306 -0.0016432401 -0.00062233294 0.0035463722 -10.203118 0 1794400 -10.203118 -10.203118 -0.00025872242 -0.00021801243 -0.00028877014 -0.00026938469 -10.203118 0 1794461 -10.203118 -10.203118 8.2908625e-06 7.0204306e-06 5.5504239e-06 1.2301733e-05 -10.203118 0 Loop time of 15.9973 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2028618132 -10.2031181493 -10.2031181493 Force two-norm initial, final = 0.066814 1.53688e-07 Force max component initial, final = 0.0653266 3.35324e-08 Final line search alpha, max atom move = 0.5 1.67662e-08 Iterations, force evaluations = 1077 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 97.72 Neigh | 0.028891 | 0.028891 | 0.028891 | 0.0 | 0.18 Comm | 0.087418 | 0.087418 | 0.087418 | 0.0 | 0.55 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.2476 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138807 ave 138807 max 138807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138807 Ave neighs/atom = 1196.61 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 : 1794461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794461 -10.200286 -10.200286 5.9151403 -1.5470762 0.10009163 19.192406 -10.200286 0 1794500 -10.200432 -10.200432 -0.34714976 -1.2562143 0.54580361 -0.33103859 -10.200432 0 1794600 -10.200441 -10.200441 0.091799762 0.11489557 0.089026363 0.07147735 -10.200441 0 1794700 -10.200441 -10.200441 -0.013398844 0.0027954496 0.041915221 -0.084907204 -10.200441 0 1794800 -10.200441 -10.200441 -0.022075056 -0.033958642 -0.0056439459 -0.026622581 -10.200441 0 1794900 -10.200441 -10.200441 0.0029049398 0.0042298591 0.0020248736 0.0024600868 -10.200441 0 1795000 -10.200441 -10.200441 -0.0014561131 -0.0013000611 -0.00073611087 -0.0023321674 -10.200441 0 1795100 -10.200441 -10.200441 0.000230363 0.00042278135 -0.00054041205 0.0008087197 -10.200441 0 1795167 -10.200441 -10.200441 -2.3202979e-06 -3.0260881e-06 -2.8152184e-06 -1.1195872e-06 -10.200441 0 Loop time of 10.5384 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2002858741 -10.200441336 -10.200441336 Force two-norm initial, final = 0.0515561 5.26251e-07 Force max component initial, final = 0.0503864 1.25843e-07 Final line search alpha, max atom move = 0.5 6.29217e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 97.73 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.17 Comm | 0.057806 | 0.057806 | 0.057806 | 0.0 | 0.55 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1623 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138739 ave 138739 max 138739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138739 Ave neighs/atom = 1196.03 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 : 1795167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795167 -10.198434 -10.198434 4.22532 -1.1778173 0.078038881 13.775738 -10.198434 0 1795200 -10.198511 -10.198511 0.087924049 -0.042617591 0.10133473 0.20505501 -10.198511 0 1795300 -10.198516 -10.198516 0.095800584 0.19112703 0.022011672 0.074263049 -10.198516 0 1795400 -10.198516 -10.198516 0.02875448 0.015898122 0.034317582 0.036047737 -10.198516 0 1795500 -10.198516 -10.198516 0.016034439 0.0079212765 0.021023509 0.01915853 -10.198516 0 1795600 -10.198516 -10.198516 0.00015932531 0.00011035264 0.0026228769 -0.0022552536 -10.198516 0 1795700 -10.198516 -10.198516 0.002090648 0.00044049975 0.0054682563 0.000363188 -10.198516 0 1795725 -10.198516 -10.198516 -4.7025741e-05 0.00021762542 -0.00087893024 0.00052022759 -10.198516 0 Loop time of 8.30147 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1984344177 -10.1985161319 -10.1985161319 Force two-norm initial, final = 0.0370244 2.82796e-06 Force max component initial, final = 0.0361753 2.30849e-06 Final line search alpha, max atom move = 1 2.30849e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1159 | 8.1159 | 8.1159 | 0.0 | 97.76 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 0.13 Comm | 0.045516 | 0.045516 | 0.045516 | 0.0 | 0.55 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.1285 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138795 ave 138795 max 138795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138795 Ave neighs/atom = 1196.51 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 : 1795725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795725 -10.19728 -10.19728 2.6245234 -0.74329375 0.044735433 8.5721285 -10.19728 0 1795800 -10.197312 -10.197312 -0.177581 -0.19404874 -0.21876169 -0.11993258 -10.197312 0 1795900 -10.197312 -10.197312 0.041526823 0.043771175 0.0056316739 0.075177621 -10.197312 0 1796000 -10.197312 -10.197312 0.048431122 -0.0035731294 0.05111352 0.097752976 -10.197312 0 1796100 -10.197312 -10.197312 0.041189504 0.07148816 0.0065676011 0.045512751 -10.197312 0 1796200 -10.197312 -10.197312 -0.0071929245 -0.0079559972 0.0092614093 -0.022884185 -10.197312 0 1796300 -10.197312 -10.197312 0.0018878021 -0.0032194685 0.0063560009 0.0025268738 -10.197312 0 1796400 -10.197312 -10.197312 -0.002540242 -0.0049944695 0.0022953147 -0.0049215711 -10.197312 0 1796500 -10.197312 -10.197312 -0.00061331922 -0.00098039801 0.0010450111 -0.0019045707 -10.197312 0 1796600 -10.197312 -10.197312 1.2916035e-05 1.0838856e-05 2.4885843e-06 2.5420664e-05 -10.197312 0 1796700 -10.197312 -10.197312 -1.4436082e-05 -6.5094824e-06 -1.8757743e-05 -1.8041021e-05 -10.197312 0 1796800 -10.197312 -10.197312 4.1317976e-07 6.7554953e-07 6.0481946e-08 5.0350782e-07 -10.197312 0 1796827 -10.197312 -10.197312 -6.7747515e-09 6.1781467e-09 -1.7111529e-08 -9.3908718e-09 -10.197312 0 Loop time of 16.3883 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1972798605 -10.1973124825 -10.1973124825 Force two-norm initial, final = 0.0230484 9.57828e-11 Force max component initial, final = 0.0225149 4.49488e-11 Final line search alpha, max atom move = 0.5 2.24744e-11 Iterations, force evaluations = 1102 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 97.84 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.07 Comm | 0.08885 | 0.08885 | 0.08885 | 0.0 | 0.54 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.2524 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138781 ave 138781 max 138781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138781 Ave neighs/atom = 1196.39 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 : 1796827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796827 -10.196804 -10.196804 1.0781714 -0.30760216 0.0084478872 3.5336684 -10.196804 0 1796900 -10.19681 -10.19681 -0.038568385 -0.04903443 -0.040068097 -0.026602627 -10.19681 0 1797000 -10.196811 -10.196811 0.086079928 0.079702774 0.052936181 0.12560083 -10.196811 0 1797100 -10.196811 -10.196811 -0.00088461941 -0.0022512952 0.0042311333 -0.0046336963 -10.196811 0 1797200 -10.196811 -10.196811 0.00019657121 0.00045821892 0.00051010254 -0.00037860784 -10.196811 0 1797300 -10.196811 -10.196811 -8.7303526e-05 -0.00010672994 -4.618362e-05 -0.00010899702 -10.196811 0 1797400 -10.196811 -10.196811 -9.866347e-08 -2.0938193e-06 -2.588171e-06 4.3859998e-06 -10.196811 0 1797401 -10.196811 -10.196811 -8.922227e-07 -1.1019867e-06 -1.5028355e-07 -1.4243978e-06 -10.196811 0 Loop time of 8.57069 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1968041747 -10.19681053 -10.19681053 Force two-norm initial, final = 0.00952516 6.88506e-09 Force max component initial, final = 0.0092824 3.74168e-09 Final line search alpha, max atom move = 1 3.74168e-09 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3837 | 8.3837 | 8.3837 | 0.0 | 97.82 Neigh | 0.0071113 | 0.0071113 | 0.0071113 | 0.0 | 0.08 Comm | 0.046706 | 0.046706 | 0.046706 | 0.0 | 0.54 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.01 Other | | 0.1324 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 1196.93 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797401 -10.197 -10.197 -0.39965929 0.13267748 -0.018578577 -1.3130768 -10.197 0 1797500 -10.197002 -10.197002 0.0294443 -0.022447543 -0.027373773 0.13815422 -10.197002 0 1797600 -10.197002 -10.197002 0.0028091022 0.0020717288 0.010359398 -0.0040038199 -10.197002 0 1797700 -10.197002 -10.197002 -0.0025005958 -0.0033023246 -0.0021677182 -0.0020317445 -10.197002 0 1797800 -10.197002 -10.197002 3.2447355e-07 0.00030943601 -0.00034782773 3.9365141e-05 -10.197002 0 1797900 -10.197002 -10.197002 -0.00016454039 -0.00011996436 -0.00019175512 -0.00018190168 -10.197002 0 1798000 -10.197002 -10.197002 -2.4046585e-06 -7.9406832e-06 -1.8267246e-05 1.8993954e-05 -10.197002 0 1798100 -10.197002 -10.197002 5.1695471e-05 0.00010227421 7.8541141e-07 5.2026788e-05 -10.197002 0 1798117 -10.197002 -10.197002 3.286183e-07 7.1826234e-07 7.2852511e-08 1.9474007e-07 -10.197002 0 Loop time of 10.6297 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1970002988 -10.197001911 -10.197001911 Force two-norm initial, final = 0.00360395 7.77388e-09 Force max component initial, final = 0.00344942 1.88682e-09 Final line search alpha, max atom move = 0.5 9.4341e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057741 | 0.057741 | 0.057741 | 0.0 | 0.54 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138803 ave 138803 max 138803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138803 Ave neighs/atom = 1196.58 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798117 -10.197872 -10.197872 -1.858879 0.55098059 -0.059944561 -6.0676729 -10.197872 0 1798200 -10.197889 -10.197889 0.0018347954 0.044853586 0.059525774 -0.098874974 -10.197889 0 1798300 -10.19789 -10.19789 -0.0067809561 0.017792668 -0.077506461 0.039370924 -10.19789 0 1798400 -10.19789 -10.19789 0.0050965941 -0.012508036 0.026396667 0.0014011516 -10.19789 0 1798500 -10.19789 -10.19789 0.023365729 0.049725639 0.019369945 0.0010016021 -10.19789 0 1798600 -10.19789 -10.19789 0.00059645499 0.0013911542 0.00035274123 4.5469568e-05 -10.19789 0 1798700 -10.19789 -10.19789 0.00020968651 0.000278565 8.4163413e-05 0.00026633111 -10.19789 0 1798800 -10.19789 -10.19789 2.4111487e-06 -2.9706472e-05 6.7458357e-05 -3.0518439e-05 -10.19789 0 1798900 -10.19789 -10.19789 -3.559213e-05 -0.00010612659 -8.5647378e-05 8.4997576e-05 -10.19789 0 1799000 -10.19789 -10.19789 -8.7519495e-08 -3.762547e-07 -2.7979365e-07 3.9348986e-07 -10.19789 0 1799100 -10.19789 -10.19789 -1.0598555e-08 -1.6180742e-08 -2.0513466e-08 4.8985418e-09 -10.19789 0 1799200 -10.19789 -10.19789 -7.0734906e-10 1.1040185e-09 -6.1851443e-09 2.9590786e-09 -10.19789 0 1799288 -10.19789 -10.19789 -3.6856573e-11 2.6692102e-10 3.1805708e-10 -6.9554782e-10 -10.19789 0 Loop time of 17.506 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1978721932 -10.1978898614 -10.1978898614 Force two-norm initial, final = 0.0163274 2.26948e-12 Force max component initial, final = 0.0159393 1.82715e-12 Final line search alpha, max atom move = 1 1.82715e-12 Iterations, force evaluations = 1171 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.132 | 17.132 | 17.132 | 0.0 | 97.86 Neigh | 0.0071969 | 0.0071969 | 0.0071969 | 0.0 | 0.04 Comm | 0.095397 | 0.095397 | 0.095397 | 0.0 | 0.54 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.2703 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138810 ave 138810 max 138810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138810 Ave neighs/atom = 1196.64 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799288 -10.199434 -10.199434 -3.2864555 0.9403126 -0.071011128 -10.728668 -10.199434 0 1799300 -10.199477 -10.199477 -0.4366503 0.2166155 -0.36147235 -1.165094 -10.199477 0 1799400 -10.199488 -10.199488 0.13306709 0.25292669 0.082691851 0.063582733 -10.199488 0 1799500 -10.199488 -10.199488 -0.014497531 -0.019639357 -0.038016579 0.014163342 -10.199488 0 1799600 -10.199489 -10.199489 -0.0045567518 0.030063329 -0.01389281 -0.029840775 -10.199489 0 1799700 -10.199489 -10.199489 -0.0074803125 -0.0036969931 0.0020579064 -0.020801851 -10.199489 0 1799800 -10.199489 -10.199489 0.0023189993 0.012396015 0.0070785839 -0.012517601 -10.199489 0 1799900 -10.199489 -10.199489 0.0034415875 0.0041379117 0.0051303349 0.001056516 -10.199489 0 1799994 -10.199489 -10.199489 -2.522795e-07 -3.6823273e-06 2.7521445e-06 1.7334433e-07 -10.199489 0 Loop time of 10.5251 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1994341052 -10.1994885094 -10.1994885094 Force two-norm initial, final = 0.0288418 1.49152e-07 Force max component initial, final = 0.0281809 3.05356e-08 Final line search alpha, max atom move = 0.5 1.52678e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.62 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 0.10 Comm | 0.057453 | 0.057453 | 0.057453 | 0.0 | 0.55 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1811 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799994 -10.201712 -10.201712 -4.7192022 1.2688861 -0.121987 -15.304506 -10.201712 0 1800000 -10.201787 -10.201787 0.49832495 0.82857714 1.2748135 -0.60841581 -10.201787 0 1800100 -10.201823 -10.201823 0.13105014 -0.039423942 0.30124137 0.13133299 -10.201823 0 1800200 -10.201824 -10.201824 0.051136904 0.10163475 -0.088568272 0.14034423 -10.201824 0 1800300 -10.201824 -10.201824 -0.031842303 -0.030182373 0.016282043 -0.081626579 -10.201824 0 1800400 -10.201824 -10.201824 -0.0031645793 -0.0073282953 -0.007263731 0.0050982883 -10.201824 0 1800500 -10.201824 -10.201824 0.0033584762 0.012539715 -0.0078875063 0.0054232204 -10.201824 0 1800600 -10.201824 -10.201824 -0.00082060101 -0.00058107328 0.0023419771 -0.0042227069 -10.201824 0 1800679 -10.201824 -10.201824 -0.0012133783 -0.003236274 7.23315e-05 -0.00047619232 -10.201824 0 Loop time of 10.2057 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2017118978 -10.2018240601 -10.2018240601 Force two-norm initial, final = 0.0411216 8.63904e-06 Force max component initial, final = 0.0401937 8.4972e-06 Final line search alpha, max atom move = 1 8.4972e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9726 | 9.9726 | 9.9726 | 0.0 | 97.72 Neigh | 0.018184 | 0.018184 | 0.018184 | 0.0 | 0.18 Comm | 0.055841 | 0.055841 | 0.055841 | 0.0 | 0.55 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1581 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800679 -10.204741 -10.204741 -6.1642732 1.4868943 -0.14514699 -19.834567 -10.204741 0 1800700 -10.204909 -10.204909 0.037151573 0.06741295 1.3669779 -1.3229361 -10.204909 0 1800800 -10.204931 -10.204931 -0.17427421 -0.3722196 -0.11460065 -0.036002381 -10.204931 0 1800900 -10.204932 -10.204932 0.048076572 -0.087346302 0.12437311 0.10720291 -10.204932 0 1801000 -10.204932 -10.204932 -0.0089057484 -0.030475161 0.0089785792 -0.0052206635 -10.204932 0 1801100 -10.204932 -10.204932 -0.0018919095 -0.0013436089 -0.0040933298 -0.00023878972 -10.204932 0 1801200 -10.204932 -10.204932 6.5046013e-05 8.4493365e-05 4.9814034e-05 6.0830641e-05 -10.204932 0 1801300 -10.204932 -10.204932 3.8537185e-08 1.2067238e-05 5.3942388e-06 -1.7345866e-05 -10.204932 0 1801385 -10.204932 -10.204932 4.6645304e-10 3.3195902e-09 -1.3591657e-09 -5.6106536e-10 -10.204932 0 Loop time of 10.5005 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2047406657 -10.2049323842 -10.2049323842 Force two-norm initial, final = 0.0532566 2.89896e-10 Force max component initial, final = 0.0520788 7.2682e-11 Final line search alpha, max atom move = 0.5 3.6341e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 97.70 Neigh | 0.020013 | 0.020013 | 0.020013 | 0.0 | 0.19 Comm | 0.05792 | 0.05792 | 0.05792 | 0.0 | 0.55 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138854 ave 138854 max 138854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138854 Ave neighs/atom = 1197.02 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801385 -10.208564 -10.208564 -7.6306293 1.5662048 -0.13183629 -24.326257 -10.208564 0 1801400 -10.208813 -10.208813 0.15217447 -1.4796439 0.33553106 1.6006362 -10.208813 0 1801500 -10.208853 -10.208853 0.57268088 0.20441955 0.13750779 1.3761153 -10.208853 0 1801600 -10.208857 -10.208857 0.23281983 0.44608022 0.41456838 -0.1621891 -10.208857 0 1801700 -10.208857 -10.208857 -0.2103402 -0.17464315 -0.1802673 -0.27611015 -10.208857 0 1801800 -10.208857 -10.208857 0.0041664014 0.0109433 0.026394338 -0.024838434 -10.208857 0 1801900 -10.208857 -10.208857 0.0093418842 0.0077309564 0.020520807 -0.0002261114 -10.208857 0 1802000 -10.208857 -10.208857 -0.00066894374 -0.0011123293 -0.00056205182 -0.00033245014 -10.208857 0 1802100 -10.208857 -10.208857 -0.00020747157 -0.00069666514 0.00024720279 -0.00017295236 -10.208857 0 1802200 -10.208857 -10.208857 -3.4006013e-05 -4.4180473e-05 -3.1091257e-05 -2.6746308e-05 -10.208857 0 1802300 -10.208857 -10.208857 -6.6138073e-05 -3.4102982e-05 -0.00012351468 -4.0796557e-05 -10.208857 0 1802389 -10.208857 -10.208857 2.9907134e-05 4.9531066e-05 7.021088e-06 3.3169248e-05 -10.208857 0 Loop time of 14.9557 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2085635146 -10.2088573011 -10.2088573011 Force two-norm initial, final = 0.0652639 1.58436e-07 Force max component initial, final = 0.0638532 1.29959e-07 Final line search alpha, max atom move = 1 1.29959e-07 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 97.71 Neigh | 0.028597 | 0.028597 | 0.028597 | 0.0 | 0.19 Comm | 0.082 | 0.082 | 0.082 | 0.0 | 0.55 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.2313 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138859 ave 138859 max 138859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138859 Ave neighs/atom = 1197.06 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 : 1802389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802389 -10.213226 -10.213226 -9.0827569 1.5552581 -0.10108808 -28.702441 -10.213226 0 1802400 -10.21356 -10.21356 -1.8306213 -1.8640285 -2.5898146 -1.038021 -10.21356 0 1802500 -10.213616 -10.213616 0.30568267 0.41776196 -0.11969061 0.61897666 -10.213616 0 1802600 -10.213629 -10.213629 0.22932379 0.44608297 0.31132178 -0.069433373 -10.213629 0 1802700 -10.213634 -10.213634 0.56840875 0.054330469 0.41648649 1.2344093 -10.213634 0 1802800 -10.213644 -10.213644 -0.11660554 -0.63209433 -0.0095436198 0.29182134 -10.213644 0 1802900 -10.213644 -10.213644 0.00019342581 0.0035767184 0.001148463 -0.004144904 -10.213644 0 1802993 -10.213644 -10.213644 1.7694339e-05 -0.00020702378 -1.7161196e-05 0.000277268 -10.213644 0 Loop time of 9.04083 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2132261174 -10.2136441782 -10.2136441782 Force two-norm initial, final = 0.0769566 1.93731e-06 Force max component initial, final = 0.075312 7.27521e-07 Final line search alpha, max atom move = 1 7.27521e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8102 | 8.8102 | 8.8102 | 0.0 | 97.45 Neigh | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.44 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 0.56 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Other | | 0.1391 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 1196.7 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 : 1802993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802993 -10.21877 -10.21877 -10.548225 1.2996899 -0.016593925 -32.927771 -10.21877 0 1803000 -10.219142 -10.219142 -1.1713607 -1.4683102 -1.4705901 -0.57518182 -10.219142 0 1803100 -10.21933 -10.21933 0.83409792 0.79199488 1.5198653 0.19043365 -10.21933 0 1803200 -10.219332 -10.219332 -0.0090849094 0.004476479 -0.022372333 -0.0093588745 -10.219332 0 1803300 -10.219332 -10.219332 -0.0016325965 -0.0055013392 -0.0057913057 0.0063948554 -10.219332 0 1803348 -10.219332 -10.219332 5.3563015e-07 5.6821275e-06 -6.8652159e-07 -3.3887155e-06 -10.219332 0 Loop time of 5.34217 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2187695692 -10.2193319678 -10.2193319678 Force two-norm initial, final = 0.0882228 7.32159e-07 Force max component initial, final = 0.0863608 1.54877e-07 Final line search alpha, max atom move = 0.5 7.74387e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1888 | 5.1888 | 5.1888 | 0.0 | 97.13 Neigh | 0.0399 | 0.0399 | 0.0399 | 0.0 | 0.75 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 0.58 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Other | | 0.08196 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138856 ave 138856 max 138856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138856 Ave neighs/atom = 1197.03 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 : 1803348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803348 -10.225212 -10.225212 -11.9538 0.82260219 0.12366515 -36.807668 -10.225212 0 1803400 -10.225909 -10.225909 0.20963069 -0.73120789 0.18048145 1.1796185 -10.225909 0 1803500 -10.225931 -10.225931 -0.0088448732 -0.014157917 0.0088941611 -0.021270864 -10.225931 0 1803600 -10.225932 -10.225932 0.09683789 0.069152867 0.10443334 0.11692746 -10.225932 0 1803700 -10.225932 -10.225932 -0.00017046039 -0.001124338 -0.0011208908 0.0017338476 -10.225932 0 1803800 -10.225932 -10.225932 8.1829444e-05 0.00024487962 0.00024271691 -0.00024210819 -10.225932 0 1803900 -10.225932 -10.225932 -0.0001526159 4.8001492e-05 -0.00045020539 -5.5643814e-05 -10.225932 0 1804000 -10.225932 -10.225932 -0.00014938901 -0.0001731119 -1.1088291e-06 -0.0002739463 -10.225932 0 1804054 -10.225932 -10.225932 -3.2275336e-07 -3.1507249e-06 -1.5168438e-06 3.6993087e-06 -10.225932 0 Loop time of 10.5686 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2252117756 -10.2259316968 -10.2259316968 Force two-norm initial, final = 0.0985688 2.4687e-07 Force max component initial, final = 0.096488 6.3639e-08 Final line search alpha, max atom move = 0.5 3.18195e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.31 Neigh | 0.061099 | 0.061099 | 0.061099 | 0.0 | 0.58 Comm | 0.05994 | 0.05994 | 0.05994 | 0.0 | 0.57 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 1197.76 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 : 1804054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804054 -10.232522 -10.232522 -13.21446 0.021391863 0.38876066 -40.053532 -10.232522 0 1804100 -10.233339 -10.233339 -0.29131604 -0.061513329 -0.16587296 -0.64656182 -10.233339 0 1804200 -10.233396 -10.233396 -0.17891716 -0.39894816 0.14379424 -0.28159757 -10.233396 0 1804300 -10.233397 -10.233397 0.03231033 0.056844015 0.0049858134 0.035101161 -10.233397 0 1804400 -10.233397 -10.233397 0.085005651 0.03505541 0.078662615 0.14129893 -10.233397 0 1804500 -10.233397 -10.233397 0.0004774222 0.0016207518 -1.4137175e-05 -0.00017434806 -10.233397 0 1804600 -10.233397 -10.233397 0.00069802873 -0.00019150263 0.00096529711 0.0013202917 -10.233397 0 1804700 -10.233397 -10.233397 0.00099592831 0.0012876584 0.0011031104 0.00059701616 -10.233397 0 1804760 -10.233397 -10.233397 -1.1753572e-06 -1.4152652e-06 -6.779002e-07 -1.4329064e-06 -10.233397 0 Loop time of 10.569 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.232522132 -10.2333968646 -10.2333968646 Force two-norm initial, final = 0.107247 1.22643e-07 Force max component initial, final = 0.104938 2.00144e-08 Final line search alpha, max atom move = 0.5 1.00072e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.24 Neigh | 0.068422 | 0.068422 | 0.068422 | 0.0 | 0.65 Comm | 0.060688 | 0.060688 | 0.060688 | 0.0 | 0.57 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Other | | 0.1615 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 1198.05 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 : 1804760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804760 -10.240571 -10.240571 -14.211313 -1.2035552 0.87768114 -42.308066 -10.240571 0 1804800 -10.241517 -10.241517 3.1871147 3.6084985 2.2816192 3.6712263 -10.241517 0 1804900 -10.241565 -10.241565 -0.30031672 -0.59907337 -0.28921856 -0.012658238 -10.241565 0 1805000 -10.241568 -10.241568 -0.13512831 -0.27347027 -0.10723714 -0.024677513 -10.241568 0 1805100 -10.241569 -10.241569 0.039366077 -0.091111918 0.11994006 0.089270084 -10.241569 0 1805200 -10.241569 -10.241569 -0.059975221 0.014219017 -0.026678921 -0.16746576 -10.241569 0 1805300 -10.241569 -10.241569 -4.3614952e-05 -0.00015098162 -0.00045995044 0.0004800872 -10.241569 0 1805400 -10.241569 -10.241569 0.00011828668 8.9694301e-05 0.00029840459 -3.323886e-05 -10.241569 0 1805466 -10.241569 -10.241569 -1.6747617e-08 -3.3772325e-07 5.7080567e-07 -2.8332526e-07 -10.241569 0 Loop time of 10.5972 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2405706817 -10.2415688298 -10.2415688298 Force two-norm initial, final = 0.113349 4.75264e-08 Force max component initial, final = 0.110778 8.60636e-09 Final line search alpha, max atom move = 0.5 4.30318e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 97.16 Neigh | 0.075882 | 0.075882 | 0.075882 | 0.0 | 0.72 Comm | 0.061157 | 0.061157 | 0.061157 | 0.0 | 0.58 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.01 Other | | 0.1631 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139015 ave 139015 max 139015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139015 Ave neighs/atom = 1198.41 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 : 1805466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805466 -10.24906 -10.24906 -14.615546 -2.8083475 1.6703086 -42.708598 -10.24906 0 1805500 -10.250011 -10.250011 -0.96082825 2.2264391 -5.5841852 0.47526136 -10.250011 0 1805600 -10.250096 -10.250096 0.23632637 1.0483225 -0.48952337 0.15017998 -10.250096 0 1805700 -10.250098 -10.250098 -0.29868257 -0.16686737 -0.3203685 -0.40881185 -10.250098 0 1805800 -10.2501 -10.2501 0.08003198 -0.2573326 0.27811094 0.21931761 -10.2501 0 1805900 -10.250101 -10.250101 0.019408922 -0.0083250182 0.01064313 0.055908655 -10.250101 0 1806000 -10.250101 -10.250101 0.020880823 0.0132419 0.010890608 0.03850996 -10.250101 0 1806100 -10.250101 -10.250101 0.0064744117 -0.002783955 0.01289364 0.0093135496 -10.250101 0 1806200 -10.250101 -10.250101 -0.0017207411 -0.0019937367 -0.0017766131 -0.0013918735 -10.250101 0 1806300 -10.250101 -10.250101 -0.00060596304 -0.00048729339 -0.00061698962 -0.00071360611 -10.250101 0 1806400 -10.250101 -10.250101 -0.0004636779 -0.00040477596 -0.00028196303 -0.00070429471 -10.250101 0 1806500 -10.250101 -10.250101 -5.0490412e-05 -2.9213621e-05 -2.0476689e-05 -0.00010178093 -10.250101 0 1806523 -10.250101 -10.250101 -1.2057885e-08 4.7546813e-07 -5.9156728e-07 7.9925494e-08 -10.250101 0 Loop time of 15.8408 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.249059721 -10.2501012524 -10.2501012524 Force two-norm initial, final = 0.114695 3.40421e-08 Force max component initial, final = 0.111756 9.34274e-09 Final line search alpha, max atom move = 0.5 4.67137e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.44 | 15.44 | 15.44 | 0.0 | 97.47 Neigh | 0.06821 | 0.06821 | 0.06821 | 0.0 | 0.43 Comm | 0.088609 | 0.088609 | 0.088609 | 0.0 | 0.56 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.2426 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139212 ave 139212 max 139212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139212 Ave neighs/atom = 1200.1 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 : 1806523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806523 -10.257435 -10.257435 -14.167218 -4.8561271 2.8582581 -40.503784 -10.257435 0 1806600 -10.258343 -10.258343 -0.92242903 -1.3890357 -1.6956355 0.31738404 -10.258343 0 1806700 -10.258371 -10.258371 -0.15549389 0.91824894 0.48946592 -1.8741965 -10.258371 0 1806800 -10.258378 -10.258378 0.46771159 -0.20084441 0.52921597 1.0747632 -10.258378 0 1806900 -10.258384 -10.258384 -0.013584254 -0.24699966 -0.20489466 0.41114155 -10.258384 0 1807000 -10.258385 -10.258385 0.0024078701 0.0094397663 -0.016285654 0.014069498 -10.258385 0 1807100 -10.258385 -10.258385 -0.0046173161 0.0055762089 -0.011840757 -0.0075874008 -10.258385 0 1807200 -10.258385 -10.258385 0.0039948636 0.0066507376 0.0055657619 -0.00023190855 -10.258385 0 1807300 -10.258385 -10.258385 -0.0041775191 -0.0010503324 -0.0024614509 -0.0090207741 -10.258385 0 1807400 -10.258385 -10.258385 -4.1219284e-05 -3.4656409e-05 -1.0466686e-05 -7.8534758e-05 -10.258385 0 1807482 -10.258385 -10.258385 -0.00014736621 -0.00015587351 -8.7609325e-05 -0.0001986158 -10.258385 0 Loop time of 14.3022 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2574345148 -10.25838462 -10.25838462 Force two-norm initial, final = 0.109483 6.99487e-07 Force max component initial, final = 0.105921 5.19455e-07 Final line search alpha, max atom move = 1 5.19455e-07 Iterations, force evaluations = 959 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 97.44 Neigh | 0.06506 | 0.06506 | 0.06506 | 0.0 | 0.45 Comm | 0.080604 | 0.080604 | 0.080604 | 0.0 | 0.56 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.2199 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139300 ave 139300 max 139300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139300 Ave neighs/atom = 1200.86 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 : 1807482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807482 -10.264842 -10.264842 -12.301961 -6.9890796 4.5879888 -34.504793 -10.264842 0 1807500 -10.265446 -10.265446 -0.78760409 -2.2147601 -1.2557279 1.1076757 -10.265446 0 1807600 -10.265518 -10.265518 0.076437821 1.0785311 -1.5708025 0.72158478 -10.265518 0 1807700 -10.265537 -10.265537 0.14547758 0.90482978 -0.12261659 -0.34578043 -10.265537 0 1807800 -10.265539 -10.265539 0.058898689 -0.10380959 0.33431889 -0.053813231 -10.265539 0 1807900 -10.26554 -10.26554 0.00039121213 -0.030294956 0.0053377852 0.026130808 -10.26554 0 1808000 -10.26554 -10.26554 0.006426101 0.066221208 -0.042140321 -0.0048025834 -10.26554 0 1808100 -10.26554 -10.26554 -0.0085337157 -0.019379707 0.0015701043 -0.0077915443 -10.26554 0 1808200 -10.26554 -10.26554 0.013185515 0.05301332 0.053092152 -0.066548925 -10.26554 0 1808300 -10.26554 -10.26554 -0.01024768 0.005185004 -0.0036868864 -0.032241157 -10.26554 0 1808400 -10.26554 -10.26554 -0.0068860246 -0.008718397 -0.0080097637 -0.0039299133 -10.26554 0 1808500 -10.26554 -10.26554 0.00032948818 -7.1753833e-05 -0.00015276136 0.0012129797 -10.26554 0 1808600 -10.26554 -10.26554 6.1076922e-05 8.0621633e-05 0.00010939601 -6.7868785e-06 -10.26554 0 1808700 -10.26554 -10.26554 6.88738e-07 -1.4695726e-07 1.4428857e-06 7.7028556e-07 -10.26554 0 1808800 -10.26554 -10.26554 -4.5053906e-09 -8.427722e-09 -1.9811283e-09 -3.1073214e-09 -10.26554 0 1808863 -10.26554 -10.26554 4.4759641e-10 -6.4938356e-10 1.1380723e-09 8.541005e-10 -10.26554 0 Loop time of 20.705 on 1 procs for 1381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.264841816 -10.265539716 -10.265539716 Force two-norm initial, final = 0.0950021 6.08725e-12 Force max component initial, final = 0.0901815 2.97276e-12 Final line search alpha, max atom move = 1 2.97276e-12 Iterations, force evaluations = 1381 2759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.201 | 20.201 | 20.201 | 0.0 | 97.57 Neigh | 0.070098 | 0.070098 | 0.070098 | 0.0 | 0.34 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.55 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.3174 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139428 ave 139428 max 139428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139428 Ave neighs/atom = 1201.97 Neighbor list builds = 39 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 : 1808863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808863 -10.270258 -10.270258 -8.917894 -8.9735393 6.73702 -24.517163 -10.270258 0 1808900 -10.270596 -10.270596 -0.31530076 -1.0821103 -0.24569755 0.38190553 -10.270596 0 1809000 -10.270614 -10.270614 0.042424988 0.14725495 0.035200751 -0.05518074 -10.270614 0 1809100 -10.270615 -10.270615 0.0039026584 0.027084414 -0.025775938 0.010399499 -10.270615 0 1809200 -10.270615 -10.270615 0.0041081 0.0067692804 -0.0095697202 0.01512474 -10.270615 0 1809300 -10.270615 -10.270615 0.00034216214 -0.00055613908 0.00085349282 0.00072913268 -10.270615 0 1809400 -10.270615 -10.270615 2.4171989e-05 4.8894204e-05 5.1531779e-06 1.8468585e-05 -10.270615 0 1809500 -10.270615 -10.270615 3.2365576e-08 -3.6812043e-08 8.5123642e-08 4.8785131e-08 -10.270615 0 1809600 -10.270615 -10.270615 -9.7052188e-09 -8.4001458e-09 -1.2491539e-08 -8.2239713e-09 -10.270615 0 1809680 -10.270615 -10.270615 -1.05599e-10 -2.4407478e-10 -8.89945e-11 1.6272292e-11 -10.270615 0 Loop time of 12.216 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 = -10.270258402 -10.2706146631 -10.2706146631 Force two-norm initial, final = 0.0719736 8.30604e-13 Force max component initial, final = 0.0640481 6.37474e-13 Final line search alpha, max atom move = 1 6.37474e-13 Iterations, force evaluations = 817 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 97.57 Neigh | 0.039782 | 0.039782 | 0.039782 | 0.0 | 0.33 Comm | 0.067742 | 0.067742 | 0.067742 | 0.0 | 0.55 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01 Other | | 0.188 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139548 ave 139548 max 139548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139548 Ave neighs/atom = 1203 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 : 1809680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809680 -10.272902 -10.272902 -4.3206483 -10.254546 8.9134494 -11.620849 -10.272902 0 1809700 -10.272981 -10.272981 -0.90375644 -0.12846687 -1.2855618 -1.2972407 -10.272981 0 1809800 -10.272992 -10.272992 -0.019107064 0.047376677 -0.056513765 -0.048184104 -10.272992 0 1809900 -10.272992 -10.272992 0.013206817 0.09905426 0.038563653 -0.097997463 -10.272992 0 1810000 -10.272992 -10.272992 0.064096461 0.12038165 0.01992099 0.051986745 -10.272992 0 1810100 -10.272993 -10.272993 -0.025815987 -0.042201125 -0.013531073 -0.021715763 -10.272993 0 1810200 -10.272993 -10.272993 -0.0004301241 -0.0007839299 0.0012361057 -0.0017425481 -10.272993 0 1810285 -10.272993 -10.272993 -0.00022013515 -0.00053189912 -6.0324055e-05 -6.8182284e-05 -10.272993 0 Loop time of 9.04559 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 = -10.2729024624 -10.2729925275 -10.2729925275 Force two-norm initial, final = 0.0472725 1.44083e-06 Force max component initial, final = 0.0303484 1.38916e-06 Final line search alpha, max atom move = 1 1.38916e-06 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8347 | 8.8347 | 8.8347 | 0.0 | 97.67 Neigh | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.24 Comm | 0.049695 | 0.049695 | 0.049695 | 0.0 | 0.55 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Other | | 0.1389 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139401 ave 139401 max 139401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139401 Ave neighs/atom = 1201.73 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 : 1810285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810285 -10.272723 -10.272723 0.47580193 -10.510426 10.536604 1.4012275 -10.272723 0 1810300 -10.272736 -10.272736 -0.29542365 -0.46521295 -1.0195096 0.59845158 -10.272736 0 1810400 -10.272737 -10.272737 0.10902707 0.078916938 0.21345661 0.034707656 -10.272737 0 1810500 -10.272738 -10.272738 0.027516912 -0.005092743 0.032286757 0.055356722 -10.272738 0 1810600 -10.272738 -10.272738 -0.00077288564 -0.0099351673 -0.010599701 0.018216212 -10.272738 0 1810700 -10.272738 -10.272738 -0.0085929837 -0.044403161 0.0078967931 0.010727417 -10.272738 0 1810800 -10.272738 -10.272738 -0.0012718937 -0.0011303075 -0.00067892704 -0.0020064465 -10.272738 0 1810900 -10.272738 -10.272738 0.0013442361 -0.0012748521 0.005364247 -5.6686412e-05 -10.272738 0 1811000 -10.272738 -10.272738 -0.00012495577 0.00084658109 -0.00026367899 -0.0009577694 -10.272738 0 1811100 -10.272738 -10.272738 -0.00057673447 -0.0012675967 0.00050350704 -0.0009661137 -10.272738 0 1811200 -10.272738 -10.272738 -1.4960142e-05 -8.1428065e-06 -1.6051688e-05 -2.0685933e-05 -10.272738 0 1811300 -10.272738 -10.272738 -6.6854265e-07 -1.0774545e-06 -1.3937079e-06 4.6553447e-07 -10.272738 0 1811400 -10.272738 -10.272738 -2.8375746e-08 -4.6179113e-08 -5.9563552e-08 2.0615427e-08 -10.272738 0 1811500 -10.272738 -10.272738 -1.6679998e-08 -1.626519e-08 -1.5867066e-08 -1.7907738e-08 -10.272738 0 1811522 -10.272738 -10.272738 3.8460579e-10 1.9837642e-10 -3.1558325e-09 4.1112734e-09 -10.272738 0 Loop time of 18.5386 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2727230614 -10.2727375626 -10.2727375626 Force two-norm initial, final = 0.0390977 1.35625e-11 Force max component initial, final = 0.0275129 1.07351e-11 Final line search alpha, max atom move = 1 1.07351e-11 Iterations, force evaluations = 1237 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.15 | 18.15 | 18.15 | 0.0 | 97.90 Neigh | 0.0035682 | 0.0035682 | 0.0035682 | 0.0 | 0.02 Comm | 0.099609 | 0.099609 | 0.099609 | 0.0 | 0.54 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.2844 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139608 ave 139608 max 139608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139608 Ave neighs/atom = 1203.52 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 : 1811522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811522 -10.274043 -10.274043 -2.4316274 -0.43265559 -0.28510108 -6.5771255 -10.274043 0 1811600 -10.274067 -10.274067 0.023781946 0.10625776 -0.076555133 0.04164321 -10.274067 0 1811700 -10.274068 -10.274068 0.00033554412 0.00087124325 0.00042661365 -0.00029122453 -10.274068 0 1811800 -10.274068 -10.274068 -0.00035317792 -0.00013191742 7.3513704e-05 -0.00100113 -10.274068 0 1811838 -10.274068 -10.274068 -0.00010914711 0.00057572913 -0.0005565288 -0.00034664167 -10.274068 0 Loop time of 4.72855 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2740432473 -10.2740675297 -10.2740675297 Force two-norm initial, final = 0.0176882 2.28116e-06 Force max component initial, final = 0.0171742 1.50322e-06 Final line search alpha, max atom move = 1 1.50322e-06 Iterations, force evaluations = 316 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6261 | 4.6261 | 4.6261 | 0.0 | 97.83 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.08 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 0.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Other | | 0.07274 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139584 ave 139584 max 139584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139584 Ave neighs/atom = 1203.31 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 : 1811838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811838 -10.272034 -10.272034 3.8391699 -10.190137 11.525379 10.182268 -10.272034 0 1811900 -10.272097 -10.272097 -0.1498761 0.21705789 -0.28281707 -0.38386912 -10.272097 0 1812000 -10.272098 -10.272098 -0.061945772 0.085384699 -0.17781791 -0.093404106 -10.272098 0 1812100 -10.272098 -10.272098 -0.04403518 -0.078443443 0.031854655 -0.085516753 -10.272098 0 1812200 -10.272098 -10.272098 -0.0047961362 -0.034609614 -0.030738798 0.050960004 -10.272098 0 1812300 -10.272098 -10.272098 -0.0050186045 -0.0046110327 -0.006408742 -0.0040360389 -10.272098 0 1812400 -10.272098 -10.272098 0.00011072176 0.00025871754 0.00023518116 -0.00016173341 -10.272098 0 1812500 -10.272098 -10.272098 2.3745763e-06 -1.8731014e-06 6.9071101e-07 8.3061193e-06 -10.272098 0 1812544 -10.272098 -10.272098 4.1284678e-10 -3.3798063e-07 3.2528426e-07 1.393491e-08 -10.272098 0 Loop time of 10.6064 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2720343245 -10.2720982188 -10.2720982188 Force two-norm initial, final = 0.0485874 5.83868e-09 Force max component initial, final = 0.0300928 1.17239e-09 Final line search alpha, max atom move = 0.5 5.86194e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 97.78 Neigh | 0.014693 | 0.014693 | 0.014693 | 0.0 | 0.14 Comm | 0.057548 | 0.057548 | 0.057548 | 0.0 | 0.54 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Other | | 0.1624 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139846 ave 139846 max 139846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139846 Ave neighs/atom = 1205.57 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 : 1812544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812544 -10.268829 -10.268829 6.2006737 -8.8642972 11.087893 16.378425 -10.268829 0 1812600 -10.268968 -10.268968 0.33130893 0.14506548 0.051165633 0.79769567 -10.268968 0 1812700 -10.26897 -10.26897 0.055991005 0.084399757 -0.12341436 0.20698761 -10.26897 0 1812800 -10.26897 -10.26897 -0.17065355 -0.072316698 -0.17124484 -0.26839912 -10.26897 0 1812900 -10.268971 -10.268971 0.012957709 0.28310546 -0.096031505 -0.14820083 -10.268971 0 1813000 -10.268971 -10.268971 -0.00067527756 -0.0073019864 0.0076519147 -0.002375761 -10.268971 0 1813100 -10.268971 -10.268971 -0.00044956593 -0.00048842849 -0.00082991092 -3.0358395e-05 -10.268971 0 1813200 -10.268971 -10.268971 -1.6931722e-05 0.00036255925 -3.6007153e-05 -0.00037734726 -10.268971 0 1813250 -10.268971 -10.268971 -7.1269388e-07 -7.3451125e-07 -5.3166646e-07 -8.7190394e-07 -10.268971 0 Loop time of 10.6294 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2688288922 -10.2689711105 -10.2689711105 Force two-norm initial, final = 0.0574678 6.30111e-08 Force max component initial, final = 0.0427691 1.49285e-08 Final line search alpha, max atom move = 0.5 7.46425e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.75 Neigh | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.17 Comm | 0.057661 | 0.057661 | 0.057661 | 0.0 | 0.54 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Other | | 0.1624 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139814 ave 139814 max 139814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139814 Ave neighs/atom = 1205.29 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 : 1813250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813250 -10.265312 -10.265312 6.9980725 -7.3085957 9.8243681 18.478445 -10.265312 0 1813300 -10.265483 -10.265483 -0.087269464 -0.083326594 -0.085424102 -0.093057695 -10.265483 0 1813400 -10.265485 -10.265485 -0.18438325 -0.027366507 -0.30080814 -0.22497511 -10.265485 0 1813500 -10.265485 -10.265485 0.095984039 0.13228977 0.033475654 0.12218669 -10.265485 0 1813600 -10.265486 -10.265486 0.0027109443 -0.044115606 0.018033277 0.034215162 -10.265486 0 1813700 -10.265486 -10.265486 -0.011218319 -0.015705342 0.00016937542 -0.018118989 -10.265486 0 1813800 -10.265486 -10.265486 0.0011654708 0.00047297356 0.0023590945 0.00066434432 -10.265486 0 1813900 -10.265486 -10.265486 -0.00081892162 -0.003393819 0.0011427219 -0.00020566771 -10.265486 0 1814000 -10.265486 -10.265486 -3.0362155e-05 0.0010108991 -0.0013919235 0.00028993794 -10.265486 0 1814100 -10.265486 -10.265486 2.9180349e-05 3.2408106e-05 1.7297635e-05 3.7835306e-05 -10.265486 0 1814200 -10.265486 -10.265486 5.5977041e-07 4.1005151e-07 6.7399294e-07 5.9526678e-07 -10.265486 0 1814300 -10.265486 -10.265486 -5.3465229e-09 -5.1613786e-07 7.7231366e-07 -2.7221537e-07 -10.265486 0 1814307 -10.265486 -10.265486 4.0423272e-11 2.2882961e-09 1.1817892e-09 -3.3488155e-09 -10.265486 0 Loop time of 15.836 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2653122466 -10.2654859437 -10.2654859437 Force two-norm initial, final = 0.0589575 1.81945e-10 Force max component initial, final = 0.0482623 3.69709e-11 Final line search alpha, max atom move = 0.5 1.84855e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 97.83 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 0.09 Comm | 0.085389 | 0.085389 | 0.085389 | 0.0 | 0.54 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.01 Other | | 0.243 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139802 ave 139802 max 139802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139802 Ave neighs/atom = 1205.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814307 -10.262058 -10.262058 6.618562 -5.7119917 8.0912376 17.47644 -10.262058 0 1814400 -10.262209 -10.262209 -0.20242115 -0.16991609 -0.41359182 -0.023755538 -10.262209 0 1814500 -10.262211 -10.262211 -0.10838928 -0.0042670732 -0.13451791 -0.18638287 -10.262211 0 1814600 -10.262211 -10.262211 -0.048680076 -0.031169491 -0.038181671 -0.076689066 -10.262211 0 1814700 -10.262211 -10.262211 -0.0043152956 0.0090598055 -0.038959028 0.016953336 -10.262211 0 1814800 -10.262211 -10.262211 -0.0029710282 -0.0046072709 -0.0011020838 -0.0032037299 -10.262211 0 1814900 -10.262211 -10.262211 0.00048099903 0.001339734 -0.00040648241 0.0005097455 -10.262211 0 1815000 -10.262211 -10.262211 0.00011286911 8.8995768e-05 0.00013238225 0.00011722931 -10.262211 0 1815023 -10.262211 -10.262211 1.2272216e-05 -7.96158e-07 8.5360886e-06 2.9076717e-05 -10.262211 0 Loop time of 10.7276 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620576954 -10.2622109389 -10.2622109389 Force two-norm initial, final = 0.0535108 1.7414e-07 Force max component initial, final = 0.0456553 7.59564e-08 Final line search alpha, max atom move = 0.5 3.79782e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 97.77 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 0.13 Comm | 0.059255 | 0.059255 | 0.059255 | 0.0 | 0.55 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.01 Other | | 0.1646 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139760 ave 139760 max 139760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139760 Ave neighs/atom = 1204.83 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 : 1815023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815023 -10.259391 -10.259391 5.4976597 -4.1910185 6.1718712 14.512127 -10.259391 0 1815100 -10.259489 -10.259489 -0.85040426 -0.99828048 -0.93982529 -0.61310701 -10.259489 0 1815200 -10.259494 -10.259494 0.13595024 0.39514878 0.39613574 -0.3834338 -10.259494 0 1815300 -10.259496 -10.259496 0.051539569 0.18545175 0.15602057 -0.18685361 -10.259496 0 1815400 -10.259496 -10.259496 -0.0610273 -0.039937828 -0.056598321 -0.086545751 -10.259496 0 1815500 -10.259496 -10.259496 -0.014750046 -0.056302544 -0.03315933 0.045211737 -10.259496 0 1815600 -10.259496 -10.259496 -0.0053682628 2.4559287e-06 -0.0050265851 -0.011080659 -10.259496 0 1815700 -10.259496 -10.259496 -0.00022822928 0.00011330152 -1.753856e-05 -0.00078045079 -10.259496 0 1815800 -10.259496 -10.259496 -9.2569019e-05 -0.00025613856 -0.00022730772 0.00020573922 -10.259496 0 1815900 -10.259496 -10.259496 -0.00043286489 -0.00030607396 -0.00033269056 -0.00065983014 -10.259496 0 1816000 -10.259496 -10.259496 1.713413e-06 3.4023959e-06 3.0895271e-06 -1.3516839e-06 -10.259496 0 1816051 -10.259496 -10.259496 1.5429004e-07 -5.6892757e-07 -4.3841574e-07 1.4702134e-06 -10.259496 0 Loop time of 15.4293 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2593905043 -10.2594961846 -10.2594961846 Force two-norm initial, final = 0.0435059 4.67301e-09 Force max component initial, final = 0.0379195 3.84147e-09 Final line search alpha, max atom move = 1 3.84147e-09 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.089 | 15.089 | 15.089 | 0.0 | 97.79 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.12 Comm | 0.083423 | 0.083423 | 0.083423 | 0.0 | 0.54 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.2372 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139712 ave 139712 max 139712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139712 Ave neighs/atom = 1204.41 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 : 1816051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816051 -10.257483 -10.257483 3.967828 -2.8027573 4.2156725 10.490569 -10.257483 0 1816100 -10.257537 -10.257537 -0.040997412 -0.021978859 0.041234688 -0.14224807 -10.257537 0 1816200 -10.257539 -10.257539 0.070075179 -0.026951652 0.16337583 0.07380136 -10.257539 0 1816300 -10.257539 -10.257539 -0.053211461 -0.027821466 -0.079935638 -0.051877279 -10.257539 0 1816400 -10.257539 -10.257539 -0.00038753185 0.022108788 -0.014580422 -0.0086909607 -10.257539 0 1816500 -10.257539 -10.257539 -0.0089263196 -0.013696394 -0.0030518816 -0.010030683 -10.257539 0 1816600 -10.257539 -10.257539 -0.0032360349 -0.0031810349 -0.0035810977 -0.002945972 -10.257539 0 1816695 -10.257539 -10.257539 4.1036287e-06 -4.7787935e-06 2.4645853e-05 -7.5561737e-06 -10.257539 0 Loop time of 9.68335 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2574833087 -10.2575388295 -10.2575388295 Force two-norm initial, final = 0.0310715 7.70409e-08 Force max component initial, final = 0.0274163 6.44172e-08 Final line search alpha, max atom move = 1 6.44172e-08 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4711 | 9.4711 | 9.4711 | 0.0 | 97.81 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.11 Comm | 0.052029 | 0.052029 | 0.052029 | 0.0 | 0.54 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.01 Other | | 0.1485 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139691 ave 139691 max 139691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139691 Ave neighs/atom = 1204.23 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816695 -10.256422 -10.256422 2.1997858 -1.5063795 2.2814059 5.8243309 -10.256422 0 1816700 -10.256433 -10.256433 -4.4368265 -5.5039106 -0.66389705 -7.142672 -10.256433 0 1816800 -10.25644 -10.25644 -0.006067851 -0.0033305087 0.057979961 -0.072853005 -10.25644 0 1816900 -10.25644 -10.25644 -0.010094128 -0.031559855 -0.019377818 0.020655291 -10.25644 0 1817000 -10.25644 -10.25644 0.00075708285 0.0048699026 0.0011228994 -0.0037215534 -10.25644 0 1817100 -10.25644 -10.25644 0.00066837053 0.00069606042 0.00077989616 0.000529155 -10.25644 0 1817200 -10.25644 -10.25644 -2.7492043e-06 1.735286e-06 3.140797e-06 -1.3123696e-05 -10.25644 0 1817258 -10.25644 -10.25644 -7.2077055e-07 2.9923835e-07 3.7031241e-07 -2.8318624e-06 -10.25644 0 Loop time of 8.44049 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2564220995 -10.2564401872 -10.2564401872 Force two-norm initial, final = 0.0171836 9.3998e-09 Force max component initial, final = 0.0152235 7.40177e-09 Final line search alpha, max atom move = 1 7.40177e-09 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2575 | 8.2575 | 8.2575 | 0.0 | 97.83 Neigh | 0.007324 | 0.007324 | 0.007324 | 0.0 | 0.09 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 0.54 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.01 Other | | 0.1294 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139614 ave 139614 max 139614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139614 Ave neighs/atom = 1203.57 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817258 -10.256243 -10.256243 0.41347756 -0.241675 0.43160356 1.0505041 -10.256243 0 1817300 -10.256244 -10.256244 -0.011190412 -0.00505981 -0.007757829 -0.020753598 -10.256244 0 1817400 -10.256244 -10.256244 0.0044704241 0.037209991 -0.060131706 0.036332987 -10.256244 0 1817500 -10.256244 -10.256244 0.00040536442 0.00063122224 -0.0013536204 0.0019384914 -10.256244 0 1817600 -10.256244 -10.256244 6.0407111e-05 2.4771214e-05 -8.9366835e-06 0.0001653868 -10.256244 0 1817623 -10.256244 -10.256244 6.8577042e-07 9.3253833e-07 -5.7892483e-07 1.7036978e-06 -10.256244 0 Loop time of 5.46521 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2562428343 -10.2562443287 -10.2562443287 Force two-norm initial, final = 0.00319792 7.10741e-08 Force max component initial, final = 0.00274599 1.70713e-08 Final line search alpha, max atom move = 0.5 8.53564e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3517 | 5.3517 | 5.3517 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029339 | 0.029339 | 0.029339 | 0.0 | 0.54 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Other | | 0.08372 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139598 ave 139598 max 139598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139598 Ave neighs/atom = 1203.43 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817623 -10.25695 -10.25695 -1.3672069 0.96261308 -1.3916155 -3.6726182 -10.25695 0 1817700 -10.256958 -10.256958 -0.0041529572 -0.052063156 0.029187055 0.01041723 -10.256958 0 1817800 -10.256958 -10.256958 0.0008379551 -0.032756212 0.0057069062 0.029563171 -10.256958 0 1817900 -10.256958 -10.256958 0.00098850758 0.00075117006 -0.016280748 0.0184951 -10.256958 0 1818000 -10.256958 -10.256958 0.0019637022 0.00087848324 0.0017519008 0.0032607225 -10.256958 0 1818100 -10.256958 -10.256958 0.00019144049 0.00054750917 0.00033332847 -0.00030651617 -10.256958 0 1818200 -10.256958 -10.256958 1.3559129e-05 8.6595203e-06 1.172805e-05 2.0289817e-05 -10.256958 0 1818300 -10.256958 -10.256958 5.578014e-06 6.7185095e-07 3.6238219e-06 1.2438369e-05 -10.256958 0 1818329 -10.256958 -10.256958 -5.8652118e-09 -2.5721281e-08 2.6480335e-08 -1.8354689e-08 -10.256958 0 Loop time of 10.5729 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2569504489 -10.2569584147 -10.2569584147 Force two-norm initial, final = 0.0108167 7.47433e-09 Force max component initial, final = 0.00960027 1.73992e-09 Final line search alpha, max atom move = 0.5 8.69958e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 97.87 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.04 Comm | 0.056934 | 0.056934 | 0.056934 | 0.0 | 0.54 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.1634 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139600 ave 139600 max 139600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139600 Ave neighs/atom = 1203.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818329 -10.25852 -10.25852 -3.0488728 2.1765611 -3.1771263 -8.1460532 -10.25852 0 1818400 -10.258555 -10.258555 0.074710439 0.34094226 -0.1488347 0.032023757 -10.258555 0 1818500 -10.258556 -10.258556 -0.0068188258 0.005274948 -0.0082782805 -0.017453145 -10.258556 0 1818600 -10.258556 -10.258556 -0.01883882 -0.041871445 -0.0093520141 -0.0052929995 -10.258556 0 1818700 -10.258556 -10.258556 -0.00032071952 0.0022422653 -0.0031937042 -1.0719729e-05 -10.258556 0 1818800 -10.258556 -10.258556 9.0974603e-06 1.0516217e-05 7.8127012e-06 8.9634631e-06 -10.258556 0 1818805 -10.258556 -10.258556 -1.8477975e-07 1.8674399e-06 -5.2589384e-06 2.8371592e-06 -10.258556 0 Loop time of 7.14935 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2585196779 -10.2585556521 -10.2585556521 Force two-norm initial, final = 0.0240453 1.75272e-08 Force max component initial, final = 0.0212929 1.3745e-08 Final line search alpha, max atom move = 1 1.3745e-08 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9813 | 6.9813 | 6.9813 | 0.0 | 97.65 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 0.26 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 0.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Other | | 0.11 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139646 ave 139646 max 139646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139646 Ave neighs/atom = 1203.84 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 : 1818805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818805 -10.260884 -10.260884 -4.5330969 3.4027331 -4.9199531 -12.082071 -10.260884 0 1818900 -10.260963 -10.260963 -0.023842507 0.023904624 0.40075826 -0.4961904 -10.260963 0 1819000 -10.260964 -10.260964 0.022532943 0.04167113 0.024326808 0.0016008905 -10.260964 0 1819100 -10.260964 -10.260964 0.059258254 0.084540211 0.033884928 0.059349622 -10.260964 0 1819200 -10.260964 -10.260964 0.0017576551 0.0014361261 0.0022968097 0.0015400295 -10.260964 0 1819300 -10.260964 -10.260964 -0.00020223112 -0.00067674182 -0.00024749433 0.00031754279 -10.260964 0 1819400 -10.260964 -10.260964 -0.00015200106 -5.0151103e-05 0.00019559487 -0.00060144694 -10.260964 0 1819500 -10.260964 -10.260964 7.3669306e-06 9.337965e-06 2.3356816e-06 1.0427145e-05 -10.260964 0 1819524 -10.260964 -10.260964 2.3769309e-07 1.1697681e-09 2.1933923e-08 6.8997558e-07 -10.260964 0 Loop time of 10.7699 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2608843082 -10.2609638753 -10.2609638753 Force two-norm initial, final = 0.0359566 2.5707e-09 Force max component initial, final = 0.0315777 1.80337e-09 Final line search alpha, max atom move = 0.5 9.01687e-10 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.79 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 0.12 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 0.54 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1656 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139172 ave 139172 max 139172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139172 Ave neighs/atom = 1199.76 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819524 -10.263906 -10.263906 -5.7106707 4.6701764 -6.6243053 -15.177883 -10.263906 0 1819600 -10.264031 -10.264031 -0.19010264 -1.1607874 0.45246811 0.13801135 -10.264031 0 1819700 -10.264034 -10.264034 -0.019239883 -0.047997156 0.089275298 -0.09899779 -10.264034 0 1819800 -10.264034 -10.264034 -0.0055423478 -0.0064061403 -0.020880579 0.010659676 -10.264034 0 1819900 -10.264034 -10.264034 -0.0075713539 -0.0048224389 0.019240165 -0.037131788 -10.264034 0 1820000 -10.264034 -10.264034 -0.0011199283 -0.0012448767 -0.00098050274 -0.0011344054 -10.264034 0 1820100 -10.264034 -10.264034 -8.8477505e-05 -0.00028127862 0.00031462668 -0.00029878058 -10.264034 0 1820200 -10.264034 -10.264034 -1.0084918e-05 -0.00018590464 0.0003185448 -0.00016289491 -10.264034 0 1820245 -10.264034 -10.264034 6.8993412e-07 1.2217547e-05 -1.0216953e-05 6.9208197e-08 -10.264034 0 Loop time of 10.7799 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2639064363 -10.2640337573 -10.2640337573 Force two-norm initial, final = 0.0458571 5.43385e-08 Force max component initial, final = 0.0396626 3.19171e-08 Final line search alpha, max atom move = 0.5 1.59585e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 97.71 Neigh | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.20 Comm | 0.058916 | 0.058916 | 0.058916 | 0.0 | 0.55 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.01 Other | | 0.1657 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139609 ave 139609 max 139609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139609 Ave neighs/atom = 1203.53 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 : 1820245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820245 -10.267331 -10.267331 -6.368889 6.0123763 -8.2334229 -16.88562 -10.267331 0 1820300 -10.267487 -10.267487 0.23153609 0.36211275 0.10491278 0.22758273 -10.267487 0 1820400 -10.267491 -10.267491 -0.055101734 -0.019133223 -0.019785259 -0.12638672 -10.267491 0 1820500 -10.267491 -10.267491 0.06458717 0.10485116 0.060232341 0.028678005 -10.267491 0 1820600 -10.267491 -10.267491 0.001072584 0.01148058 -0.017989698 0.0097268695 -10.267491 0 1820700 -10.267491 -10.267491 0.0061211421 0.0064468165 0.0074353112 0.0044812986 -10.267491 0 1820800 -10.267491 -10.267491 0.0038746425 0.0053755649 0.0048109175 0.001437445 -10.267491 0 1820900 -10.267491 -10.267491 0.00050565294 0.00084074994 0.00073539767 -5.9188792e-05 -10.267491 0 1820953 -10.267491 -10.267491 -7.850017e-05 -0.00028729633 -4.7366472e-05 9.9162289e-05 -10.267491 0 Loop time of 10.6214 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2673305918 -10.2674908008 -10.2674908008 Force two-norm initial, final = 0.0525062 8.07915e-07 Force max component initial, final = 0.0441163 7.5033e-07 Final line search alpha, max atom move = 1 7.5033e-07 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 97.63 Neigh | 0.029218 | 0.029218 | 0.029218 | 0.0 | 0.28 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 0.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.1628 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139614 ave 139614 max 139614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139614 Ave neighs/atom = 1203.57 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 : 1820953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820953 -10.270714 -10.270714 -6.1567359 7.488546 -9.642329 -16.316425 -10.270714 0 1821000 -10.270856 -10.270856 0.15841 0.29448229 1.1256215 -0.94487378 -10.270856 0 1821100 -10.270863 -10.270863 -0.067642666 0.32150637 0.069852515 -0.59428688 -10.270863 0 1821200 -10.270865 -10.270865 -0.2459865 -0.35194256 -0.21065986 -0.17535708 -10.270865 0 1821300 -10.270866 -10.270866 -0.078621473 -0.058778011 0.10356754 -0.28065395 -10.270866 0 1821400 -10.270868 -10.270868 -0.0060691429 -0.018699698 0.0075867802 -0.0070945113 -10.270868 0 1821500 -10.270868 -10.270868 -0.0069519401 0.0029378204 -0.02665791 0.0028642688 -10.270868 0 1821600 -10.270868 -10.270868 -0.0072735287 -0.00073668618 0.0031876853 -0.024271585 -10.270868 0 1821700 -10.270868 -10.270868 0.0006518874 0.0011076314 0.0007176215 0.00013040928 -10.270868 0 1821800 -10.270868 -10.270868 -0.00071255952 0.00029989282 -0.0016155768 -0.00082199456 -10.270868 0 1821900 -10.270868 -10.270868 5.204131e-05 8.0117059e-05 -8.3188364e-05 0.00015919524 -10.270868 0 1822000 -10.270868 -10.270868 -3.444867e-06 -1.0626663e-05 -8.4132673e-06 8.7053295e-06 -10.270868 0 1822015 -10.270868 -10.270868 6.1504308e-09 -2.6437962e-06 1.0555942e-06 1.6066534e-06 -10.270868 0 Loop time of 15.9456 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2707139126 -10.270867706 -10.270867706 Force two-norm initial, final = 0.0541279 1.36027e-08 Force max component initial, final = 0.0426197 6.90294e-09 Final line search alpha, max atom move = 0.5 3.45147e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.595 | 15.595 | 15.595 | 0.0 | 97.80 Neigh | 0.018238 | 0.018238 | 0.018238 | 0.0 | 0.11 Comm | 0.086186 | 0.086186 | 0.086186 | 0.0 | 0.54 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.01 Other | | 0.2451 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139643 ave 139643 max 139643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139643 Ave neighs/atom = 1203.82 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 : 1822015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822015 -10.273363 -10.273363 -4.7467178 9.0099085 -10.646016 -12.604046 -10.273363 0 1822100 -10.273457 -10.273457 -0.034441544 -0.6429831 -0.016666202 0.55632467 -10.273457 0 1822200 -10.273459 -10.273459 -0.015828727 -0.14492064 -0.03518708 0.13262154 -10.273459 0 1822300 -10.273459 -10.273459 0.091183455 0.075808914 0.10143387 0.096307582 -10.273459 0 1822400 -10.27346 -10.27346 0.017686763 -0.073767592 0.058254033 0.068573848 -10.27346 0 1822500 -10.27346 -10.27346 -1.8609751e-05 -4.5510747e-05 -7.0351153e-05 6.0032645e-05 -10.27346 0 1822600 -10.27346 -10.27346 -8.2644581e-05 -2.8151473e-05 -0.00027473825 5.495598e-05 -10.27346 0 1822700 -10.27346 -10.27346 -1.3375508e-07 -1.7698523e-07 -6.4903179e-08 -1.5937683e-07 -10.27346 0 1822721 -10.27346 -10.27346 -4.6466012e-11 -2.2362216e-09 1.7345611e-09 3.6226247e-10 -10.27346 0 Loop time of 10.5933 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2733633248 -10.2734595578 -10.2734595578 Force two-norm initial, final = 0.0496861 7.43544e-11 Force max component initial, final = 0.0329158 1.76337e-11 Final line search alpha, max atom move = 0.5 8.81685e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 97.70 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.17 Comm | 0.057586 | 0.057586 | 0.057586 | 0.0 | 0.54 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.01 Other | | 0.1668 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139596 ave 139596 max 139596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139596 Ave neighs/atom = 1203.41 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 : 1822721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822721 -10.274357 -10.274357 -1.7021703 10.403997 -10.980941 -4.5295672 -10.274357 0 1822800 -10.27438 -10.27438 -0.30265271 -0.20025788 -0.42096584 -0.28673441 -10.27438 0 1822900 -10.27438 -10.27438 -0.01255778 0.023282266 0.03884481 -0.099800415 -10.27438 0 1823000 -10.274381 -10.274381 0.13590863 0.096705874 0.23116175 0.07985828 -10.274381 0 1823100 -10.274381 -10.274381 0.00091259789 -0.0011543273 0.00037441522 0.0035177057 -10.274381 0 1823200 -10.274381 -10.274381 1.7432673e-05 -5.0823284e-05 0.00015980701 -5.6685704e-05 -10.274381 0 1823300 -10.274381 -10.274381 9.642775e-09 2.2333523e-07 -4.0394016e-08 -1.5401289e-07 -10.274381 0 1823396 -10.274381 -10.274381 -7.7876031e-10 -5.3493449e-09 -4.8254717e-08 5.1267781e-08 -10.274381 0 Loop time of 10.117 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2743569507 -10.2743806698 -10.2743806698 Force two-norm initial, final = 0.0413607 2.32095e-10 Force max component initial, final = 0.0286725 1.33869e-10 Final line search alpha, max atom move = 1 1.33869e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.894 | 9.894 | 9.894 | 0.0 | 97.80 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 0.11 Comm | 0.055227 | 0.055227 | 0.055227 | 0.0 | 0.55 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.01 Other | | 0.1558 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139424 ave 139424 max 139424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139424 Ave neighs/atom = 1201.93 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823396 -10.272782 -10.272782 2.9968954 11.323146 -10.358475 8.0260151 -10.272782 0 1823400 -10.27281 -10.27281 9.4473952 2.42329 10.78215 15.136746 -10.27281 0 1823500 -10.272831 -10.272831 -0.14932987 -0.21579311 -0.11490613 -0.11729035 -10.272831 0 1823600 -10.272831 -10.272831 0.088678825 0.076805252 0.092951725 0.096279497 -10.272831 0 1823700 -10.272831 -10.272831 0.040275629 0.042388931 0.061374268 0.017063687 -10.272831 0 1823800 -10.272831 -10.272831 0.0040319196 0.014558382 -0.0035167226 0.0010540994 -10.272831 0 1823900 -10.272831 -10.272831 -0.0019592929 -0.0096467616 0.0049773842 -0.0012085015 -10.272831 0 1824000 -10.272831 -10.272831 -0.0045094486 -0.00098820916 -0.0084227244 -0.0041174122 -10.272831 0 1824100 -10.272831 -10.272831 -0.0042710884 -0.010930498 -0.0014823421 -0.00040042542 -10.272831 0 1824200 -10.272831 -10.272831 0.0008286218 -0.00026343819 0.0013459637 0.0014033399 -10.272831 0 1824300 -10.272831 -10.272831 -0.000641344 -0.0012439235 0.00059813436 -0.0012782428 -10.272831 0 1824400 -10.272831 -10.272831 0.00023192306 -0.00046856889 0.00051297642 0.00065136167 -10.272831 0 1824428 -10.272831 -10.272831 -0.00029472083 -7.2874866e-05 -0.00017222117 -0.00063906647 -10.272831 0 Loop time of 15.453 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2727816618 -10.2728312535 -10.2728312535 Force two-norm initial, final = 0.04555 1.76113e-06 Force max component initial, final = 0.0295644 1.66853e-06 Final line search alpha, max atom move = 1 1.66853e-06 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.119 | 15.119 | 15.119 | 0.0 | 97.84 Neigh | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.07 Comm | 0.083279 | 0.083279 | 0.083279 | 0.0 | 0.54 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.01 Other | | 0.2381 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139348 ave 139348 max 139348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139348 Ave neighs/atom = 1201.28 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824428 -10.268226 -10.268226 8.624935 11.246405 -8.8091568 23.437557 -10.268226 0 1824500 -10.268505 -10.268505 1.2496268 1.0462051 -0.91170618 3.6143814 -10.268505 0 1824600 -10.268511 -10.268511 0.19096201 0.095822382 0.19486889 0.28219476 -10.268511 0 1824700 -10.268512 -10.268512 0.057734967 0.051624118 0.087185971 0.034394811 -10.268512 0 1824800 -10.268512 -10.268512 -0.038412746 -0.049792292 -0.00062633074 -0.064819616 -10.268512 0 1824900 -10.268512 -10.268512 0.0023845185 0.0026569124 0.001951806 0.0025448372 -10.268512 0 1824963 -10.268512 -10.268512 0.00093928696 0.00095916653 0.0010952351 0.0007634593 -10.268512 0 Loop time of 8.04057 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2682258677 -10.2685120041 -10.2685120041 Force two-norm initial, final = 0.0731147 5.22511e-06 Force max component initial, final = 0.0612005 2.86131e-06 Final line search alpha, max atom move = 1 2.86131e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8461 | 7.8461 | 7.8461 | 0.0 | 97.58 Neigh | 0.026265 | 0.026265 | 0.026265 | 0.0 | 0.33 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 0.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Other | | 0.123 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 1824963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824963 -10.26115 -10.26115 13.766709 9.8731177 -6.713339 38.14035 -10.26115 0 1825000 -10.261788 -10.261788 0.64940953 0.75793911 0.7767073 0.41358218 -10.261788 0 1825100 -10.261832 -10.261832 0.36278089 0.12462823 0.33393484 0.6297796 -10.261832 0 1825200 -10.261833 -10.261833 0.21050803 0.10185244 0.2251901 0.30448155 -10.261833 0 1825300 -10.261834 -10.261834 0.075174344 0.16240022 0.038726047 0.024396762 -10.261834 0 1825400 -10.261837 -10.261837 -0.0010226111 -0.0030979524 -0.0026506153 0.0026807344 -10.261837 0 1825500 -10.261837 -10.261837 -6.5118694e-05 -0.00073634946 0.00016823996 0.00037275342 -10.261837 0 1825600 -10.261837 -10.261837 1.6459367e-05 1.3639567e-05 4.5126486e-05 -9.3879514e-06 -10.261837 0 1825669 -10.261837 -10.261837 2.5268322e-08 -4.949465e-07 8.563889e-07 -2.8563744e-07 -10.261837 0 Loop time of 10.6146 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611495373 -10.2618365421 -10.2618365421 Force two-norm initial, final = 0.1069 8.79041e-08 Force max component initial, final = 0.099619 2.11107e-08 Final line search alpha, max atom move = 0.5 1.05553e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 97.56 Neigh | 0.036349 | 0.036349 | 0.036349 | 0.0 | 0.34 Comm | 0.058547 | 0.058547 | 0.058547 | 0.0 | 0.55 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.1628 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139314 ave 139314 max 139314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139314 Ave neighs/atom = 1200.98 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 : 1825669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825669 -10.252642 -10.252642 17.315516 7.5602281 -4.6001205 48.986439 -10.252642 0 1825700 -10.253643 -10.253643 -0.33926606 -0.52200362 -0.23563402 -0.26016053 -10.253643 0 1825800 -10.253698 -10.253698 -0.083175752 -0.034314234 -0.023093473 -0.19211955 -10.253698 0 1825900 -10.253699 -10.253699 -0.05007619 0.12659074 -0.033953981 -0.24286533 -10.253699 0 1826000 -10.2537 -10.2537 0.039117122 0.011104459 0.018280944 0.087965962 -10.2537 0 1826100 -10.2537 -10.2537 0.013610188 0.035872822 0.020029224 -0.015071482 -10.2537 0 1826200 -10.2537 -10.2537 -0.012150985 -0.0082751687 0.017226729 -0.045404516 -10.2537 0 1826300 -10.2537 -10.2537 -0.018962082 -0.015671239 -0.02290333 -0.018311676 -10.2537 0 1826400 -10.2537 -10.2537 0.0032069384 0.0088091171 -0.0021936135 0.0030053116 -10.2537 0 1826500 -10.2537 -10.2537 0.00029263192 -0.0021580949 -0.003801106 0.0068370967 -10.2537 0 1826600 -10.2537 -10.2537 -8.3092257e-05 -0.00022744644 5.9532546e-05 -8.1362881e-05 -10.2537 0 1826700 -10.2537 -10.2537 1.9786906e-05 2.5643088e-05 1.3187983e-05 2.0529648e-05 -10.2537 0 1826731 -10.2537 -10.2537 -1.6075178e-07 -4.3957875e-06 3.9721224e-06 -5.8590304e-08 -10.2537 0 Loop time of 15.8954 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2526422577 -10.2537004941 -10.2537004941 Force two-norm initial, final = 0.133284 2.44186e-08 Force max component initial, final = 0.128002 1.14933e-08 Final line search alpha, max atom move = 0.5 5.74664e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.515 | 15.515 | 15.515 | 0.0 | 97.61 Neigh | 0.047379 | 0.047379 | 0.047379 | 0.0 | 0.30 Comm | 0.087793 | 0.087793 | 0.087793 | 0.0 | 0.55 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.2434 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139204 ave 139204 max 139204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139204 Ave neighs/atom = 1200.03 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 : 1826731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826731 -10.243798 -10.243798 18.812748 4.9291532 -2.8986146 54.407706 -10.243798 0 1826800 -10.245012 -10.245012 -1.6105467 -2.1019295 -0.77084278 -1.9588679 -10.245012 0 1826900 -10.245045 -10.245045 0.013914292 -0.002569645 -0.02708225 0.07139477 -10.245045 0 1827000 -10.245046 -10.245046 0.036642105 -0.10446698 0.12902856 0.085364737 -10.245046 0 1827100 -10.245046 -10.245046 -0.010331677 -0.028618077 0.0023615459 -0.0047385002 -10.245046 0 1827200 -10.245046 -10.245046 -0.003080353 -0.0086566557 -0.0024111903 0.001826787 -10.245046 0 1827300 -10.245046 -10.245046 -0.0063477375 -0.0079972358 -0.011886346 0.00084036913 -10.245046 0 1827400 -10.245046 -10.245046 -0.0012542793 0.00250839 -0.0041735248 -0.0020977032 -10.245046 0 1827500 -10.245046 -10.245046 -6.6804455e-05 -0.00010051598 -8.2455153e-05 -1.7442231e-05 -10.245046 0 1827600 -10.245046 -10.245046 -0.00015305851 -0.00021054828 -0.00012888484 -0.0001197424 -10.245046 0 1827700 -10.245046 -10.245046 -3.371323e-05 2.2174373e-05 -7.0364403e-05 -5.294966e-05 -10.245046 0 1827800 -10.245046 -10.245046 8.9076896e-08 7.0564831e-07 4.2811389e-07 -8.6653151e-07 -10.245046 0 1827801 -10.245046 -10.245046 3.2245433e-07 2.4269171e-07 3.4515642e-07 3.7951486e-07 -10.245046 0 Loop time of 15.9799 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2437975225 -10.2450457193 -10.2450457193 Force two-norm initial, final = 0.146514 1.51131e-09 Force max component initial, final = 0.142246 9.92118e-10 Final line search alpha, max atom move = 1 9.92118e-10 Iterations, force evaluations = 1070 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.578 | 15.578 | 15.578 | 0.0 | 97.48 Neigh | 0.065415 | 0.065415 | 0.065415 | 0.0 | 0.41 Comm | 0.089334 | 0.089334 | 0.089334 | 0.0 | 0.56 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.01 Other | | 0.246 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139125 ave 139125 max 139125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139125 Ave neighs/atom = 1199.35 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 : 1827801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827801 -10.235338 -10.235338 18.651168 2.4974285 -1.6698217 55.125898 -10.235338 0 1827900 -10.236577 -10.236577 -0.13321085 -0.074987506 -0.17946143 -0.14518361 -10.236577 0 1828000 -10.23658 -10.23658 0.035230851 -0.69794943 0.63514631 0.16849567 -10.23658 0 1828100 -10.236582 -10.236582 0.075691381 0.084895807 0.063428746 0.07874959 -10.236582 0 1828200 -10.236583 -10.236583 0.0030888727 0.0034540621 0.0036468622 0.0021656938 -10.236583 0 1828300 -10.236583 -10.236583 -0.0078407813 -0.0057263648 -0.0078507568 -0.0099452222 -10.236583 0 1828400 -10.236583 -10.236583 0.00040092145 0.00015155412 0.00032219821 0.00072901202 -10.236583 0 1828435 -10.236583 -10.236583 -0.00017180797 -0.00023388761 -0.0002030136 -7.8522704e-05 -10.236583 0 Loop time of 9.5476 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2353375731 -10.2365825524 -10.2365825524 Force two-norm initial, final = 0.14785 8.79117e-07 Force max component initial, final = 0.144212 6.12323e-07 Final line search alpha, max atom move = 1 6.12323e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2878 | 9.2878 | 9.2878 | 0.0 | 97.28 Neigh | 0.058583 | 0.058583 | 0.058583 | 0.0 | 0.61 Comm | 0.054433 | 0.054433 | 0.054433 | 0.0 | 0.57 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.01 Other | | 0.146 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139117 ave 139117 max 139117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139117 Ave neighs/atom = 1199.28 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 : 1828435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828435 -10.227628 -10.227628 17.440899 0.62764168 -0.87365222 52.568709 -10.227628 0 1828500 -10.228712 -10.228712 -0.26187527 -0.045337771 -0.33076181 -0.40952624 -10.228712 0 1828600 -10.228742 -10.228742 0.016400631 -0.020337577 0.032914333 0.036625138 -10.228742 0 1828700 -10.228742 -10.228742 0.0067986621 0.010930939 0.0021696789 0.0072953681 -10.228742 0 1828800 -10.228742 -10.228742 -0.0015939979 -0.0026861034 -0.00047604102 -0.0016198492 -10.228742 0 1828900 -10.228742 -10.228742 -1.6317849e-05 0.0001029546 -4.937764e-05 -0.00010253051 -10.228742 0 1829000 -10.228742 -10.228742 -0.00014374664 -0.00013093953 -1.6716559e-05 -0.00028358385 -10.228742 0 1829100 -10.228742 -10.228742 7.0761237e-07 -1.7316486e-07 4.9859752e-07 1.7974045e-06 -10.228742 0 1829141 -10.228742 -10.228742 1.6089865e-09 -2.1628439e-08 2.0286571e-08 6.168827e-09 -10.228742 0 Loop time of 10.5339 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2276281298 -10.2287423335 -10.2287423335 Force two-norm initial, final = 0.140796 7.17244e-10 Force max component initial, final = 0.13761 1.48883e-10 Final line search alpha, max atom move = 0.5 7.44416e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.271 | 10.271 | 10.271 | 0.0 | 97.50 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 0.38 Comm | 0.059062 | 0.059062 | 0.059062 | 0.0 | 0.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Other | | 0.1629 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139065 ave 139065 max 139065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139065 Ave neighs/atom = 1198.84 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 : 1829141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829141 -10.220813 -10.220813 15.640846 -0.65678855 -0.42061428 47.999939 -10.220813 0 1829200 -10.221715 -10.221715 0.035299498 2.8509781 -2.4413176 -0.30376194 -10.221715 0 1829300 -10.221738 -10.221738 -0.071010026 -0.091688825 -0.017984765 -0.10335649 -10.221738 0 1829400 -10.221738 -10.221738 -0.018394357 -0.017461209 -0.030673016 -0.0070488466 -10.221738 0 1829500 -10.221738 -10.221738 0.069192276 0.10375327 0.011332904 0.092490654 -10.221738 0 1829600 -10.221738 -10.221738 0.00082472764 -0.0013052199 0.0024030875 0.0013763153 -10.221738 0 1829700 -10.221738 -10.221738 0.00053682192 0.00062005196 0.0020875939 -0.0010971801 -10.221738 0 1829800 -10.221738 -10.221738 6.572185e-05 0.00024724224 -4.5444763e-05 -4.6319211e-06 -10.221738 0 1829847 -10.221738 -10.221738 -1.8709441e-07 -6.4360747e-08 -1.9982024e-07 -2.9710225e-07 -10.221738 0 Loop time of 10.5798 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2208132058 -10.2217383263 -10.2217383263 Force two-norm initial, final = 0.128542 7.39987e-08 Force max component initial, final = 0.125728 1.71716e-08 Final line search alpha, max atom move = 0.5 8.58578e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 97.42 Neigh | 0.047713 | 0.047713 | 0.047713 | 0.0 | 0.45 Comm | 0.062247 | 0.062247 | 0.062247 | 0.0 | 0.59 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.01 Other | | 0.1623 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138907 ave 138907 max 138907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138907 Ave neighs/atom = 1197.47 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 : 1829847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829847 -10.214922 -10.214922 13.593681 -1.4904019 -0.17881154 42.450255 -10.214922 0 1829900 -10.21562 -10.21562 -1.9031154 -1.7023346 -2.9024383 -1.1045735 -10.21562 0 1830000 -10.215648 -10.215648 0.018445165 0.057900687 0.0032510577 -0.005816249 -10.215648 0 1830100 -10.215648 -10.215648 0.018099229 -0.011862945 0.016470542 0.049690091 -10.215648 0 1830200 -10.215648 -10.215648 0.0076940088 0.079601463 0.037277277 -0.093796713 -10.215648 0 1830300 -10.215648 -10.215648 0.016589524 0.011692158 0.021247476 0.016828939 -10.215648 0 1830400 -10.215648 -10.215648 -0.0016241857 0.00094722812 -0.013469547 0.0076497617 -10.215648 0 1830500 -10.215648 -10.215648 -0.00013580203 -0.00089764324 -0.0011190811 0.0016093183 -10.215648 0 1830600 -10.215648 -10.215648 0.00021009984 0.00025360687 0.00020483674 0.00017185589 -10.215648 0 1830700 -10.215648 -10.215648 -1.8873253e-06 2.8086676e-06 -3.8058779e-07 -8.0900557e-06 -10.215648 0 1830800 -10.215648 -10.215648 -5.7583098e-08 -5.9417369e-08 -9.3454615e-08 -1.987731e-08 -10.215648 0 1830900 -10.215648 -10.215648 1.3441762e-10 3.2814552e-10 1.3506604e-10 -5.99587e-11 -10.215648 0 1830929 -10.215648 -10.215648 4.7178086e-11 1.1138585e-10 1.5865124e-10 -1.2850283e-10 -10.215648 0 Loop time of 16.1705 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2149223549 -10.21564783 -10.21564783 Force two-norm initial, final = 0.113731 6.74627e-13 Force max component initial, final = 0.111257 4.16e-13 Final line search alpha, max atom move = 1 4.16e-13 Iterations, force evaluations = 1082 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 97.70 Neigh | 0.032923 | 0.032923 | 0.032923 | 0.0 | 0.20 Comm | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.55 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.2485 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 1196.8 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 : 1830929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830929 -10.209932 -10.209932 11.587285 -1.8341517 -0.036882961 36.632891 -10.209932 0 1831000 -10.210465 -10.210465 -0.13428309 1.4862744 -1.372902 -0.51622171 -10.210465 0 1831100 -10.210472 -10.210472 0.069014283 0.31430635 -0.065231363 -0.042032139 -10.210472 0 1831200 -10.210473 -10.210473 0.31709931 0.24706863 0.28445504 0.41977425 -10.210473 0 1831300 -10.210474 -10.210474 -0.058846873 -0.0014642862 -0.17765022 0.0025738875 -10.210474 0 1831400 -10.210474 -10.210474 0.0024932049 0.058325516 -0.020647213 -0.030198688 -10.210474 0 1831500 -10.210474 -10.210474 -0.0031896419 -0.02484165 0.007579003 0.0076937216 -10.210474 0 1831600 -10.210474 -10.210474 -0.017331191 -0.020966295 -0.0079583292 -0.023068948 -10.210474 0 1831700 -10.210474 -10.210474 -0.0015339131 -9.1984609e-05 -0.0077241687 0.0032144141 -10.210474 0 1831800 -10.210474 -10.210474 -4.9658203e-05 0.00057346081 4.3586238e-05 -0.00076602166 -10.210474 0 1831900 -10.210474 -10.210474 3.4900864e-05 -1.076424e-05 5.3507416e-06 0.00011011609 -10.210474 0 1831994 -10.210474 -10.210474 7.8966257e-09 -9.8483e-07 8.6285776e-07 1.4566211e-07 -10.210474 0 Loop time of 15.8933 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2099324846 -10.2104744787 -10.2104744787 Force two-norm initial, final = 0.0981948 1.81128e-08 Force max component initial, final = 0.0960611 4.00893e-09 Final line search alpha, max atom move = 0.5 2.00447e-09 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.531 | 15.531 | 15.531 | 0.0 | 97.72 Neigh | 0.029293 | 0.029293 | 0.029293 | 0.0 | 0.18 Comm | 0.086994 | 0.086994 | 0.086994 | 0.0 | 0.55 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Other | | 0.245 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138894 ave 138894 max 138894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138894 Ave neighs/atom = 1197.36 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 : 1831994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831994 -10.205801 -10.205801 9.5528711 -1.9598931 0.032076998 30.586429 -10.205801 0 1832000 -10.206053 -10.206053 -6.0406732 -7.7567391 -6.5898644 -3.7754161 -10.206053 0 1832100 -10.206179 -10.206179 -0.27194777 0.15180116 -0.52754362 -0.44010083 -10.206179 0 1832200 -10.206182 -10.206182 0.28942811 0.11814318 0.13136709 0.61877408 -10.206182 0 1832300 -10.206183 -10.206183 -0.14909738 -0.23672191 -0.22199309 0.011422875 -10.206183 0 1832400 -10.206184 -10.206184 -0.043993208 0.013703311 0.043761486 -0.18944442 -10.206184 0 1832500 -10.206184 -10.206184 4.2057503e-05 0.0012427342 0.001434206 -0.0025507676 -10.206184 0 1832600 -10.206184 -10.206184 -0.00021707436 8.8744867e-06 6.9630213e-05 -0.00072972778 -10.206184 0 1832700 -10.206184 -10.206184 1.1483825e-06 4.593441e-09 2.2587334e-06 1.1818207e-06 -10.206184 0 1832706 -10.206184 -10.206184 -2.525227e-07 -2.9248918e-07 -2.3253468e-07 -2.3254423e-07 -10.206184 0 Loop time of 10.6553 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2058006315 -10.2061839305 -10.2061839305 Force two-norm initial, final = 0.0820596 2.05077e-08 Force max component initial, final = 0.0802434 4.90026e-09 Final line search alpha, max atom move = 0.5 2.45013e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 97.66 Neigh | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.24 Comm | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.55 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Other | | 0.1641 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138826 ave 138826 max 138826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138826 Ave neighs/atom = 1196.78 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 : 1832706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832706 -10.202476 -10.202476 7.7129769 -1.7789773 0.061340563 24.856567 -10.202476 0 1832800 -10.20273 -10.20273 0.022685659 0.025652335 0.057515666 -0.015111026 -10.20273 0 1832900 -10.202731 -10.202731 1.0083848e-05 -0.014924322 0.0051440439 0.0098105293 -10.202731 0 1833000 -10.202731 -10.202731 -3.8056091e-05 0.00094789251 -0.00097216294 -8.9897839e-05 -10.202731 0 1833068 -10.202731 -10.202731 4.3762056e-06 -5.8926638e-05 -5.5958169e-05 0.00012801342 -10.202731 0 Loop time of 5.4248 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.202475965 -10.2027308966 -10.2027308966 Force two-norm initial, final = 0.0667127 5.11382e-07 Force max component initial, final = 0.0652373 3.35979e-07 Final line search alpha, max atom move = 0.5 1.6799e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2959 | 5.2959 | 5.2959 | 0.0 | 97.62 Neigh | 0.014554 | 0.014554 | 0.014554 | 0.0 | 0.27 Comm | 0.030211 | 0.030211 | 0.030211 | 0.0 | 0.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.08374 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138719 ave 138719 max 138719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138719 Ave neighs/atom = 1195.85 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 : 1833068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833068 -10.199914 -10.199914 5.881383 -1.5501672 0.072671049 19.121645 -10.199914 0 1833100 -10.200056 -10.200056 -0.8214509 -3.1336861 -1.493302 2.1626353 -10.200056 0 1833200 -10.200068 -10.200068 -0.023356651 -0.027527122 -0.011355823 -0.031187007 -10.200068 0 1833300 -10.200068 -10.200068 0.0043535722 0.004778685 0.0045486377 0.0037333939 -10.200068 0 1833363 -10.200068 -10.200068 -0.00077179745 -0.0018597674 -0.0010504494 0.0005948244 -10.200068 0 Loop time of 4.42337 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1999140605 -10.2000683398 -10.2000683398 Force two-norm initial, final = 0.0513679 5.95071e-06 Force max component initial, final = 0.0502025 4.88407e-06 Final line search alpha, max atom move = 1 4.88407e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3122 | 4.3122 | 4.3122 | 0.0 | 97.49 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.41 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 0.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Other | | 0.06787 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138763 ave 138763 max 138763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138763 Ave neighs/atom = 1196.23 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 : 1833363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833363 -10.198075 -10.198075 4.2058905 -1.1651633 0.064897003 13.717938 -10.198075 0 1833400 -10.198152 -10.198152 -0.49886767 0.052685758 0.22090377 -1.7701925 -10.198152 0 1833500 -10.198155 -10.198155 -0.010297957 -0.05379225 0.029073358 -0.0061749788 -10.198155 0 1833600 -10.198156 -10.198156 0.073328043 0.12397533 0.02266193 0.073346867 -10.198156 0 1833700 -10.198156 -10.198156 -0.0067248813 -0.039280875 0.0025121839 0.016594047 -10.198156 0 1833800 -10.198156 -10.198156 0.0021130088 -0.0014485019 0.0068291335 0.00095839494 -10.198156 0 1833900 -10.198156 -10.198156 0.00040759478 -0.00077006251 0.0018702419 0.00012260492 -10.198156 0 1834000 -10.198156 -10.198156 -0.00011575246 0.0007676752 -0.00079008517 -0.00032484741 -10.198156 0 1834070 -10.198156 -10.198156 -1.862425e-07 2.381217e-07 4.3480613e-09 -8.0119727e-07 -10.198156 0 Loop time of 10.5647 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1980747071 -10.1981556508 -10.1981556508 Force two-norm initial, final = 0.0368669 4.15517e-08 Force max component initial, final = 0.0360249 9.63842e-09 Final line search alpha, max atom move = 0.5 4.81921e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 97.77 Neigh | 0.015023 | 0.015023 | 0.015023 | 0.0 | 0.14 Comm | 0.05753 | 0.05753 | 0.05753 | 0.0 | 0.54 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138779 ave 138779 max 138779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138779 Ave neighs/atom = 1196.37 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834070 -10.19693 -10.19693 2.6075364 -0.73464045 0.04490744 8.5123422 -10.19693 0 1834100 -10.19696 -10.19696 -0.089661873 -0.14381026 -0.1036786 -0.02149676 -10.19696 0 1834200 -10.196962 -10.196962 -0.074898485 -0.078533206 -0.11968653 -0.02647572 -10.196962 0 1834300 -10.196962 -10.196962 0.012916254 0.033461953 0.0041206543 0.001166154 -10.196962 0 1834400 -10.196962 -10.196962 -0.00025406028 0.00037681564 -0.0017564903 0.00061749377 -10.196962 0 1834425 -10.196962 -10.196962 1.4203238e-06 -2.0400283e-06 1.4817133e-06 4.8192864e-06 -10.196962 0 Loop time of 5.29162 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.196930125 -10.1969623124 -10.1969623124 Force two-norm initial, final = 0.0228872 1.00451e-06 Force max component initial, final = 0.0223587 2.79936e-07 Final line search alpha, max atom move = 0.5 1.39968e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1659 | 5.1659 | 5.1659 | 0.0 | 97.62 Neigh | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.28 Comm | 0.029286 | 0.029286 | 0.029286 | 0.0 | 0.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Other | | 0.08139 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138765 ave 138765 max 138765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138765 Ave neighs/atom = 1196.25 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834425 -10.196462 -10.196462 1.0628536 -0.31422794 0.0084400787 3.4943488 -10.196462 0 1834500 -10.196468 -10.196468 0.27421496 0.14614953 0.48536728 0.19112809 -10.196468 0 1834600 -10.196468 -10.196468 -0.0069047574 0.0046595134 -0.03623654 0.010862755 -10.196468 0 1834700 -10.196468 -10.196468 -0.00026855772 0.0014740867 -0.0012744691 -0.0010052908 -10.196468 0 1834794 -10.196468 -10.196468 -3.0059461e-06 -2.8810417e-05 8.8005047e-06 1.0992074e-05 -10.196468 0 Loop time of 5.52523 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1964622635 -10.1964684659 -10.1964684659 Force two-norm initial, final = 0.00942067 2.39981e-07 Force max component initial, final = 0.00917944 7.56872e-08 Final line search alpha, max atom move = 0.5 3.78436e-08 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4025 | 5.4025 | 5.4025 | 0.0 | 97.78 Neigh | 0.0071709 | 0.0071709 | 0.0071709 | 0.0 | 0.13 Comm | 0.030233 | 0.030233 | 0.030233 | 0.0 | 0.55 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.00 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Other | | 0.08487 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138816 ave 138816 max 138816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138816 Ave neighs/atom = 1196.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834794 -10.196665 -10.196665 -0.41207862 0.13706293 -0.019036494 -1.3542623 -10.196665 0 1834800 -10.196666 -10.196666 -0.043741155 -0.04681864 -0.068460098 -0.015944727 -10.196666 0 1834900 -10.196666 -10.196666 0.00039343847 0.0044464101 0.0056255088 -0.0088916036 -10.196666 0 1835000 -10.196666 -10.196666 -0.00088401311 -5.8094588e-05 -8.2445357e-05 -0.0025114994 -10.196666 0 1835100 -10.196666 -10.196666 -0.0025500569 -0.00047046822 -0.0013498366 -0.0058298659 -10.196666 0 1835200 -10.196666 -10.196666 4.8496441e-05 9.1850208e-05 2.5267611e-05 2.8371505e-05 -10.196666 0 1835300 -10.196666 -10.196666 -4.8964396e-07 1.1174626e-07 -3.8526124e-05 3.6945446e-05 -10.196666 0 1835400 -10.196666 -10.196666 -3.2293624e-06 -3.0376556e-06 -2.9280546e-06 -3.722377e-06 -10.196666 0 1835500 -10.196666 -10.196666 -1.1580586e-07 -1.2026322e-07 -1.2475865e-07 -1.023957e-07 -10.196666 0 1835510 -10.196666 -10.196666 3.4237422e-09 9.9093994e-09 -5.6454284e-09 6.0072556e-09 -10.196666 0 Loop time of 10.7078 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1966645128 -10.1966661781 -10.1966661781 Force two-norm initial, final = 0.00371317 9.18265e-11 Force max component initial, final = 0.00355774 2.60321e-11 Final line search alpha, max atom move = 0.5 1.30161e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057371 | 0.057371 | 0.057371 | 0.0 | 0.54 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Other | | 0.1653 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138767 ave 138767 max 138767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138767 Ave neighs/atom = 1196.27 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835510 -10.197541 -10.197541 -1.8669819 0.55507773 -0.044983692 -6.1110397 -10.197541 0 1835600 -10.197559 -10.197559 0.039284506 -0.016254802 -0.00040127321 0.13450959 -10.197559 0 1835700 -10.197559 -10.197559 -0.038974751 -0.02068548 -0.045841306 -0.050397466 -10.197559 0 1835800 -10.197559 -10.197559 0.0015187454 0.0029565682 0.001663148 -6.3480121e-05 -10.197559 0 1835897 -10.197559 -10.197559 -1.3192714e-05 2.6104748e-05 -0.00010612924 4.0446354e-05 -10.197559 0 Loop time of 5.76758 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1975408014 -10.1975586951 -10.1975586951 Force two-norm initial, final = 0.0164433 3.87349e-07 Force max component initial, final = 0.0160538 2.78781e-07 Final line search alpha, max atom move = 0.5 1.3939e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6392 | 5.6392 | 5.6392 | 0.0 | 97.77 Neigh | 0.0072572 | 0.0072572 | 0.0072572 | 0.0 | 0.13 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 0.54 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Other | | 0.0893 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138782 ave 138782 max 138782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138782 Ave neighs/atom = 1196.4 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835897 -10.199106 -10.199106 -3.3142806 0.92073738 -0.084374811 -10.779205 -10.199106 0 1835900 -10.19911 -10.19911 1.5871866 -2.2803429 -0.42424115 7.4661439 -10.19911 0 1836000 -10.199159 -10.199159 0.25583666 0.082107939 0.50668266 0.17871938 -10.199159 0 1836100 -10.19916 -10.19916 0.025629988 -0.042435068 0.1587804 -0.039455372 -10.19916 0 1836200 -10.19916 -10.19916 0.071400742 0.019822551 0.091530596 0.10284908 -10.19916 0 1836300 -10.19916 -10.19916 0.0075337425 -0.036751071 0.057106462 0.0022458367 -10.19916 0 1836400 -10.19916 -10.19916 -0.00052968555 0.0010568877 -0.0027102063 6.4262022e-05 -10.19916 0 1836500 -10.19916 -10.19916 0.00037669071 0.00034857409 0.00068432144 9.7176611e-05 -10.19916 0 1836600 -10.19916 -10.19916 1.2194265e-05 -9.1690843e-05 4.8802167e-05 7.9471471e-05 -10.19916 0 1836603 -10.19916 -10.19916 -2.6205683e-08 3.6125017e-07 -1.3529035e-06 9.1303627e-07 -10.19916 0 Loop time of 10.5525 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1991055111 -10.1991603211 -10.1991603211 Force two-norm initial, final = 0.0289714 1.12532e-07 Force max component initial, final = 0.0283146 2.08123e-08 Final line search alpha, max atom move = 0.5 1.04062e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 97.80 Neigh | 0.010702 | 0.010702 | 0.010702 | 0.0 | 0.10 Comm | 0.057563 | 0.057563 | 0.057563 | 0.0 | 0.55 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Other | | 0.1633 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 1197.28 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836603 -10.201385 -10.201385 -4.7060708 1.2862094 -0.088778215 -15.315644 -10.201385 0 1836700 -10.201495 -10.201495 0.28555186 -0.76737523 0.58776279 1.036268 -10.201495 0 1836800 -10.201497 -10.201497 0.013643325 -0.032184804 0.057450541 0.015664237 -10.201497 0 1836900 -10.201497 -10.201497 0.017907662 -0.038427819 0.096535048 -0.004384244 -10.201497 0 1837000 -10.201498 -10.201498 0.0036052672 0.010104594 0.0051955202 -0.0044843131 -10.201498 0 1837100 -10.201498 -10.201498 0.0080671457 0.0039155837 -0.0040601995 0.024346053 -10.201498 0 1837200 -10.201498 -10.201498 -0.00069229737 -0.00092475811 -0.00041829481 -0.00073383918 -10.201498 0 1837300 -10.201498 -10.201498 7.888065e-06 -2.186164e-05 5.2236332e-05 -6.7104973e-06 -10.201498 0 1837309 -10.201498 -10.201498 -2.8147839e-08 -9.276771e-08 -3.151337e-08 3.9837563e-08 -10.201498 0 Loop time of 10.5424 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2013849325 -10.2014975266 -10.2014975266 Force two-norm initial, final = 0.0411568 3.95194e-08 Force max component initial, final = 0.0402243 9.05123e-09 Final line search alpha, max atom move = 0.5 4.52562e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.73 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.17 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 0.55 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138862 ave 138862 max 138862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138862 Ave neighs/atom = 1197.09 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 : 1837309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837309 -10.204414 -10.204414 -6.1523774 1.4959243 -0.09684318 -19.856213 -10.204414 0 1837400 -10.204605 -10.204605 0.15570212 -0.15246553 -0.206359 0.82593088 -10.204605 0 1837500 -10.204606 -10.204606 0.0088366665 0.05992445 0.19321839 -0.22663284 -10.204606 0 1837600 -10.204607 -10.204607 -0.037348162 -0.052152268 -0.072817929 0.012925712 -10.204607 0 1837700 -10.204607 -10.204607 -0.018622303 -0.015289079 -0.0014676111 -0.039110218 -10.204607 0 1837800 -10.204607 -10.204607 0.00063782711 0.0026091943 0.0022129749 -0.0029086879 -10.204607 0 1837900 -10.204607 -10.204607 0.0093113125 0.010626395 0.010343537 0.0069640057 -10.204607 0 1837963 -10.204607 -10.204607 0.00017766849 0.00019773352 0.00010978727 0.00022548468 -10.204607 0 Loop time of 9.75699 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2044144399 -10.2046066942 -10.2046066942 Force two-norm initial, final = 0.0533165 8.6445e-07 Force max component initial, final = 0.0521373 5.92062e-07 Final line search alpha, max atom move = 1 5.92062e-07 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5256 | 9.5256 | 9.5256 | 0.0 | 97.63 Neigh | 0.025843 | 0.025843 | 0.025843 | 0.0 | 0.26 Comm | 0.054276 | 0.054276 | 0.054276 | 0.0 | 0.56 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.1504 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138892 ave 138892 max 138892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138892 Ave neighs/atom = 1197.34 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 : 1837963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837963 -10.208238 -10.208238 -7.6517345 1.5430205 -0.11213368 -24.38609 -10.208238 0 1838000 -10.208517 -10.208517 -0.23513266 1.7089291 -1.540578 -0.87374908 -10.208517 0 1838100 -10.208532 -10.208532 0.093770898 0.15718381 -0.0042102865 0.12833917 -10.208532 0 1838200 -10.208532 -10.208532 0.072569014 0.040549993 0.10341346 0.073743585 -10.208532 0 1838300 -10.208532 -10.208532 0.0053497589 0.012633179 -0.0065287112 0.0099448094 -10.208532 0 1838400 -10.208532 -10.208532 0.0010584313 0.00021958032 0.0015886085 0.0013671049 -10.208532 0 1838500 -10.208532 -10.208532 0.00027518173 -0.00026875628 -9.0235821e-06 0.0011033251 -10.208532 0 1838600 -10.208532 -10.208532 5.2808514e-05 0.00016392557 -0.00017995069 0.00017445066 -10.208532 0 1838700 -10.208532 -10.208532 -2.3569757e-06 2.0406135e-06 -7.8486439e-06 -1.2628968e-06 -10.208532 0 1838719 -10.208532 -10.208532 -6.694818e-06 2.2676147e-06 7.6745914e-06 -3.002666e-05 -10.208532 0 Loop time of 11.3149 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2082375046 -10.2085322999 -10.2085322999 Force two-norm initial, final = 0.0654178 1.08658e-07 Force max component initial, final = 0.0640123 7.88182e-08 Final line search alpha, max atom move = 0.5 3.94091e-08 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 97.66 Neigh | 0.02714 | 0.02714 | 0.02714 | 0.0 | 0.24 Comm | 0.062114 | 0.062114 | 0.062114 | 0.0 | 0.55 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.01 Other | | 0.1744 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 1198.09 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 : 1838719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838719 -10.212902 -10.212902 -9.0918364 1.5465617 -0.064769518 -28.757301 -10.212902 0 1838800 -10.213309 -10.213309 0.2312318 0.24783099 0.25747331 0.18839109 -10.213309 0 1838900 -10.213321 -10.213321 0.057552014 -0.031135177 0.06471223 0.13907899 -10.213321 0 1839000 -10.213321 -10.213321 0.012668398 -0.011598519 -0.10389389 0.15349761 -10.213321 0 1839100 -10.213321 -10.213321 -0.0030165909 -0.0072070993 -0.0070322988 0.0051896255 -10.213321 0 1839200 -10.213321 -10.213321 0.00032398817 0.00058636823 0.00039281432 -7.2180358e-06 -10.213321 0 1839300 -10.213321 -10.213321 -6.5214797e-06 -8.4406864e-07 2.7279048e-06 -2.1448275e-05 -10.213321 0 1839400 -10.213321 -10.213321 -2.2823623e-06 -3.5473735e-06 -2.4923159e-06 -8.0739759e-07 -10.213321 0 1839435 -10.213321 -10.213321 -2.933376e-09 -1.8522025e-07 1.5588201e-07 2.0538112e-08 -10.213321 0 Loop time of 10.7132 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2129020183 -10.2133213855 -10.2133213855 Force two-norm initial, final = 0.0771012 2.0731e-09 Force max component initial, final = 0.0754583 4.85773e-10 Final line search alpha, max atom move = 0.5 2.42887e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 97.35 Neigh | 0.05737 | 0.05737 | 0.05737 | 0.0 | 0.54 Comm | 0.061261 | 0.061261 | 0.061261 | 0.0 | 0.57 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.1645 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138808 ave 138808 max 138808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138808 Ave neighs/atom = 1196.62 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 : 1839435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839435 -10.21845 -10.21845 -10.578422 1.2586342 0.0082594132 -33.00216 -10.21845 0 1839500 -10.219002 -10.219002 -0.61503028 -1.4826828 -0.26935328 -0.093054714 -10.219002 0 1839600 -10.219015 -10.219015 -0.14003364 -0.12553656 -0.21638167 -0.078182687 -10.219015 0 1839700 -10.219015 -10.219015 0.043631144 0.07437536 0.13025291 -0.073734835 -10.219015 0 1839800 -10.219015 -10.219015 0.00056578686 0.00077101293 0.00027709458 0.00064925307 -10.219015 0 1839900 -10.219015 -10.219015 5.1681739e-06 -1.0221772e-06 1.9125514e-05 -2.598815e-06 -10.219015 0 1839994 -10.219015 -10.219015 -3.2649711e-07 3.7918441e-07 -4.9162068e-07 -8.6705506e-07 -10.219015 0 Loop time of 8.41014 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2184502873 -10.2190150948 -10.2190150948 Force two-norm initial, final = 0.0884175 3.13348e-09 Force max component initial, final = 0.0865584 2.27414e-09 Final line search alpha, max atom move = 0.5 1.13707e-09 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1888 | 8.1888 | 8.1888 | 0.0 | 97.37 Neigh | 0.04332 | 0.04332 | 0.04332 | 0.0 | 0.52 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 0.57 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Other | | 0.1294 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138860 ave 138860 max 138860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138860 Ave neighs/atom = 1197.07 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 : 1839994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839994 -10.224905 -10.224905 -11.99323 0.78742121 0.16892679 -36.936039 -10.224905 0 1840000 -10.225386 -10.225386 1.0183353 0.92520584 1.1503412 0.97945883 -10.225386 0 1840100 -10.225625 -10.225625 -0.31167802 -0.19267251 -0.44345361 -0.29890794 -10.225625 0 1840200 -10.225629 -10.225629 0.055293702 0.047281385 0.069301996 0.049297727 -10.225629 0 1840300 -10.225629 -10.225629 -0.056473226 -0.10770691 -0.028842646 -0.032870125 -10.225629 0 1840400 -10.225629 -10.225629 -0.012759643 -0.011841159 -0.00046337545 -0.025974394 -10.225629 0 1840500 -10.225629 -10.225629 -0.00011894449 0.00027651458 -0.00038800916 -0.00024533888 -10.225629 0 1840600 -10.225629 -10.225629 -5.0214049e-06 -1.8089112e-05 1.4193744e-05 -1.1168846e-05 -10.225629 0 1840700 -10.225629 -10.225629 -2.4191903e-09 -2.0969458e-09 -8.642686e-09 3.4820609e-09 -10.225629 0 Loop time of 10.5673 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2249049503 -10.2256292444 -10.2256292444 Force two-norm initial, final = 0.0989089 4.60468e-09 Force max component initial, final = 0.0968271 9.88659e-10 Final line search alpha, max atom move = 0.5 4.9433e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.306 | 10.306 | 10.306 | 0.0 | 97.52 Neigh | 0.039389 | 0.039389 | 0.039389 | 0.0 | 0.37 Comm | 0.059076 | 0.059076 | 0.059076 | 0.0 | 0.56 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138840 ave 138840 max 138840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138840 Ave neighs/atom = 1196.9 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 : 1840700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840700 -10.232241 -10.232241 -13.266726 -0.016648879 0.44592408 -40.229453 -10.232241 0 1840800 -10.233108 -10.233108 0.63957821 -0.24292236 0.34106005 1.8205969 -10.233108 0 1840900 -10.233115 -10.233115 -0.17176129 0.03270471 -0.054408968 -0.49357963 -10.233115 0 1841000 -10.233119 -10.233119 -0.063329384 0.0846753 -0.26063811 -0.014025345 -10.233119 0 1841100 -10.233123 -10.233123 -0.17209628 -0.23456321 -0.11754607 -0.16417955 -10.233123 0 1841200 -10.233124 -10.233124 -0.0088853061 -0.24620448 -0.036601675 0.25615024 -10.233124 0 1841300 -10.233124 -10.233124 -0.078908954 -0.071364007 -0.11960744 -0.045755416 -10.233124 0 1841400 -10.233124 -10.233124 0.0073374388 0.0077316621 0.060415646 -0.046134992 -10.233124 0 1841500 -10.233124 -10.233124 -0.0020792663 -0.002211985 -1.6202643e-05 -0.0040096112 -10.233124 0 1841588 -10.233124 -10.233124 0.00024698288 0.0018932718 -0.00066553277 -0.00048679039 -10.233124 0 Loop time of 13.2946 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2322413928 -10.2331242364 -10.2331242364 Force two-norm initial, final = 0.107719 5.43575e-06 Force max component initial, final = 0.105401 4.95685e-06 Final line search alpha, max atom move = 1 4.95685e-06 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.964 | 12.964 | 12.964 | 0.0 | 97.51 Neigh | 0.050353 | 0.050353 | 0.050353 | 0.0 | 0.38 Comm | 0.074327 | 0.074327 | 0.074327 | 0.0 | 0.56 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.2046 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138950 ave 138950 max 138950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138950 Ave neighs/atom = 1197.84 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841588 -10.240342 -10.240342 -14.317878 -1.2648732 0.93043249 -42.619193 -10.240342 0 1841600 -10.241149 -10.241149 1.3155509 0.63380488 0.81048579 2.5023621 -10.241149 0 1841700 -10.241352 -10.241352 -0.13124669 0.94753346 -1.3681677 0.026894145 -10.241352 0 1841800 -10.241354 -10.241354 0.0082471136 0.016315766 0.11898319 -0.11055762 -10.241354 0 1841900 -10.241354 -10.241354 0.03462627 0.032468794 0.045677304 0.025732711 -10.241354 0 1842000 -10.241355 -10.241355 -0.0010148536 0.13256987 -0.14723774 0.011623306 -10.241355 0 1842100 -10.241355 -10.241355 0.027201954 0.084596079 0.0032262758 -0.0062164942 -10.241355 0 1842200 -10.241355 -10.241355 0.0089303595 0.018304051 0.0056781146 0.0028089133 -10.241355 0 1842300 -10.241355 -10.241355 -3.9939533e-06 -0.00040930194 0.0012550241 -0.00085770398 -10.241355 0 1842400 -10.241355 -10.241355 -0.0010501267 -5.979515e-05 -0.0016340478 -0.0014565372 -10.241355 0 1842500 -10.241355 -10.241355 5.8658605e-05 -0.00039175916 -1.3741506e-05 0.00058147649 -10.241355 0 1842600 -10.241355 -10.241355 1.4095115e-05 2.5933577e-06 2.5661845e-05 1.4030142e-05 -10.241355 0 1842645 -10.241355 -10.241355 4.0593982e-09 3.1106623e-08 -6.7855317e-08 4.8926888e-08 -10.241355 0 Loop time of 15.8654 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2403417699 -10.2413547312 -10.2413547312 Force two-norm initial, final = 0.114187 1.07677e-08 Force max component initial, final = 0.111595 2.43878e-09 Final line search alpha, max atom move = 0.5 1.21939e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.459 | 15.459 | 15.459 | 0.0 | 97.44 Neigh | 0.072042 | 0.072042 | 0.072042 | 0.0 | 0.45 Comm | 0.089218 | 0.089218 | 0.089218 | 0.0 | 0.56 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.2438 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139023 ave 139023 max 139023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139023 Ave neighs/atom = 1198.47 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 : 1842645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842645 -10.248926 -10.248926 -14.794665 -2.8913075 1.716608 -43.209295 -10.248926 0 1842700 -10.249954 -10.249954 -0.61397243 -2.2519669 0.65176144 -0.24171178 -10.249954 0 1842800 -10.249991 -10.249991 0.00056558204 -0.0039019654 0.023997477 -0.018398766 -10.249991 0 1842900 -10.249992 -10.249992 0.011778145 -0.032705351 0.0082836772 0.059756109 -10.249992 0 1843000 -10.249992 -10.249992 -0.0013855201 -0.0016026205 -0.0026399913 8.6051504e-05 -10.249992 0 1843100 -10.249992 -10.249992 -0.0020957072 -0.0021480539 -0.00084479952 -0.0032942682 -10.249992 0 1843200 -10.249992 -10.249992 -0.00022630602 -0.00020191029 0.00014950243 -0.00062651019 -10.249992 0 1843300 -10.249992 -10.249992 -2.4107996e-05 -2.522096e-05 -1.0241994e-05 -3.6861034e-05 -10.249992 0 1843356 -10.249992 -10.249992 2.1523582e-08 2.4622113e-07 1.4570013e-05 -1.4751663e-05 -10.249992 0 Loop time of 10.6693 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2489256036 -10.2499920037 -10.2499920037 Force two-norm initial, final = 0.116048 5.9852e-08 Force max component initial, final = 0.113068 3.86048e-08 Final line search alpha, max atom move = 0.5 1.93024e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.26 Neigh | 0.067061 | 0.067061 | 0.067061 | 0.0 | 0.63 Comm | 0.060676 | 0.060676 | 0.060676 | 0.0 | 0.57 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.01 Other | | 0.1639 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139168 ave 139168 max 139168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139168 Ave neighs/atom = 1199.72 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 : 1843356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843356 -10.257461 -10.257461 -14.423261 -4.9618077 2.9441723 -41.252149 -10.257461 0 1843400 -10.258323 -10.258323 -0.95005321 0.56611104 -2.7688917 -0.64737898 -10.258323 0 1843500 -10.258445 -10.258445 1.1844452 1.2679313 0.75135172 1.5340526 -10.258445 0 1843600 -10.258449 -10.258449 -0.018665486 0.14293588 -0.029211554 -0.16972078 -10.258449 0 1843700 -10.258449 -10.258449 -0.045598241 -0.04542491 0.010445029 -0.10181484 -10.258449 0 1843800 -10.258449 -10.258449 0.0025958353 0.015490206 -0.02367805 0.01597535 -10.258449 0 1843900 -10.258449 -10.258449 -0.027547197 0.00011845965 -0.018241741 -0.06451831 -10.258449 0 1844000 -10.258449 -10.258449 0.0005206197 -0.0091273802 0.010084087 0.00060515273 -10.258449 0 1844100 -10.258449 -10.258449 -0.0021446847 -0.0023803418 -0.0019288934 -0.002124819 -10.258449 0 1844200 -10.258449 -10.258449 0.00026741288 0.00044295548 0.00013767887 0.0002216043 -10.258449 0 1844300 -10.258449 -10.258449 -1.3362181e-06 -1.8265778e-06 -1.6908511e-06 -4.9122527e-07 -10.258449 0 1844400 -10.258449 -10.258449 4.5116508e-08 5.3336688e-09 1.0965725e-07 2.0358602e-08 -10.258449 0 1844411 -10.258449 -10.258449 -2.735732e-09 -2.4008184e-08 1.4799391e-08 1.0015966e-09 -10.258449 0 Loop time of 15.8941 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574609026 -10.2584490639 -10.2584490639 Force two-norm initial, final = 0.111517 1.12637e-10 Force max component initial, final = 0.107878 6.27417e-11 Final line search alpha, max atom move = 0.5 3.13709e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 97.52 Neigh | 0.061508 | 0.061508 | 0.061508 | 0.0 | 0.39 Comm | 0.088978 | 0.088978 | 0.088978 | 0.0 | 0.56 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.243 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139324 ave 139324 max 139324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139324 Ave neighs/atom = 1201.07 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 : 1844411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844411 -10.265116 -10.265116 -12.689838 -7.151391 4.680213 -35.598335 -10.265116 0 1844500 -10.265844 -10.265844 -0.82943417 -0.90717753 -0.53626879 -1.0448562 -10.265844 0 1844600 -10.265861 -10.265861 -0.22113912 -0.18225391 -0.21017781 -0.27098564 -10.265861 0 1844700 -10.265862 -10.265862 0.13180544 0.26603285 0.090690036 0.038693433 -10.265862 0 1844800 -10.265862 -10.265862 -0.10080127 -0.18685972 -0.076165754 -0.039378353 -10.265862 0 1844900 -10.265862 -10.265862 -0.0021303171 0.006440715 -0.0045626948 -0.0082689716 -10.265862 0 1845000 -10.265862 -10.265862 0.0015616545 0.0018252577 0.0010895092 0.0017701966 -10.265862 0 1845100 -10.265862 -10.265862 -4.835624e-06 -3.2088498e-05 -7.1238528e-06 2.4705478e-05 -10.265862 0 1845120 -10.265862 -10.265862 3.0835406e-08 -4.9217627e-06 -4.077442e-06 9.0917109e-06 -10.265862 0 Loop time of 10.68 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2651162302 -10.2658622008 -10.2658622008 Force two-norm initial, final = 0.097967 4.02337e-08 Force max component initial, final = 0.093039 2.37649e-08 Final line search alpha, max atom move = 0.5 1.18824e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.31 Neigh | 0.062758 | 0.062758 | 0.062758 | 0.0 | 0.59 Comm | 0.060589 | 0.060589 | 0.060589 | 0.0 | 0.57 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Other | | 0.1633 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139492 ave 139492 max 139492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139492 Ave neighs/atom = 1202.52 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845120 -10.270867 -10.270867 -9.4560397 -9.2283619 6.8516301 -25.991387 -10.270867 0 1845200 -10.271265 -10.271265 0.21034069 0.45085352 0.23423095 -0.054062408 -10.271265 0 1845300 -10.271266 -10.271266 0.075741534 0.0072134132 0.0039523562 0.21605883 -10.271266 0 1845400 -10.271267 -10.271267 0.061267814 0.20944037 0.015174938 -0.040811863 -10.271267 0 1845500 -10.271268 -10.271268 -0.016414591 -0.0061236947 -0.016003605 -0.027116473 -10.271268 0 1845600 -10.271268 -10.271268 0.0022182091 0.0028484917 0.030990554 -0.027184418 -10.271268 0 1845700 -10.271268 -10.271268 0.00030896808 0.0045271373 0.001667086 -0.005267319 -10.271268 0 1845800 -10.271268 -10.271268 0.00018094869 0.0071885055 -0.00076525011 -0.0058804093 -10.271268 0 1845900 -10.271268 -10.271268 0.00030353196 0.00066498893 0.00035689819 -0.00011129123 -10.271268 0 1846000 -10.271268 -10.271268 -0.0001300777 2.1044058e-05 9.4802556e-05 -0.00050607972 -10.271268 0 1846100 -10.271268 -10.271268 1.3270261e-05 -2.2928643e-05 0.0001765169 -0.00011377747 -10.271268 0 1846177 -10.271268 -10.271268 -2.9053509e-07 -3.0573845e-07 -2.2106878e-07 -3.4479802e-07 -10.271268 0 Loop time of 15.865 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2708669362 -10.2712682916 -10.2712682916 Force two-norm initial, final = 0.0758755 3.93397e-08 Force max component initial, final = 0.0678978 7.96852e-09 Final line search alpha, max atom move = 0.5 3.98426e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 97.68 Neigh | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.22 Comm | 0.086855 | 0.086855 | 0.086855 | 0.0 | 0.55 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.01 Other | | 0.244 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139480 ave 139480 max 139480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139480 Ave neighs/atom = 1202.41 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 : 1846177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846177 -10.273886 -10.273886 -4.9191777 -10.574342 9.1231852 -13.306376 -10.273886 0 1846200 -10.273979 -10.273979 -0.14117773 1.9575355 -1.2062848 -1.1747839 -10.273979 0 1846300 -10.273998 -10.273998 -0.0030229298 -0.73650142 0.27190197 0.45553066 -10.273998 0 1846400 -10.274 -10.274 0.015379624 -0.11983945 0.28827151 -0.12229318 -10.274 0 1846500 -10.274 -10.274 -0.090475797 -0.044059208 -0.27835719 0.050989011 -10.274 0 1846600 -10.274 -10.274 -0.082810234 -0.10444218 -0.077649048 -0.066339471 -10.274 0 1846700 -10.274 -10.274 -0.016149056 0.0012014916 -0.088904659 0.039255999 -10.274 0 1846800 -10.274 -10.274 0.002915849 -0.0055963762 -0.0094197214 0.023763645 -10.274 0 1846900 -10.274 -10.274 0.00075345659 0.0021860622 -3.0020659e-06 7.7309601e-05 -10.274 0 1847000 -10.274 -10.274 0.0022117232 0.0061043925 -0.00026281066 0.00079358776 -10.274 0 1847100 -10.274 -10.274 7.5052471e-05 0.00012959557 3.3494272e-05 6.2067568e-05 -10.274 0 1847177 -10.274 -10.274 -0.00010783455 -0.00027263686 -1.7845171e-05 -3.3021613e-05 -10.274 0 Loop time of 14.9566 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2738855167 -10.2740002871 -10.2740002871 Force two-norm initial, final = 0.0510651 8.58454e-07 Force max component initial, final = 0.0347489 7.12004e-07 Final line search alpha, max atom move = 1 7.12004e-07 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 97.77 Neigh | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.15 Comm | 0.081586 | 0.081586 | 0.081586 | 0.0 | 0.55 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.01 Other | | 0.2295 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139584 ave 139584 max 139584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139584 Ave neighs/atom = 1203.31 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 : 1847177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847177 -10.274042 -10.274042 -0.080422239 -10.887714 10.850384 -0.20393656 -10.274042 0 1847200 -10.274056 -10.274056 0.17594568 -0.26410155 0.35335255 0.43858605 -10.274056 0 1847300 -10.274056 -10.274056 0.052625949 0.128444 -0.0015177862 0.030951631 -10.274056 0 1847400 -10.274056 -10.274056 0.030217019 0.15881618 -0.0091139253 -0.0590512 -10.274056 0 1847500 -10.274056 -10.274056 0.020524694 0.086086045 0.034106884 -0.058618847 -10.274056 0 1847600 -10.274057 -10.274057 0.0050266302 0.0014053427 0.0010769253 0.012597623 -10.274057 0 1847700 -10.274057 -10.274057 0.0014974142 0.0045520947 0.0027539841 -0.0028138363 -10.274057 0 1847800 -10.274057 -10.274057 -0.002832186 -0.0031981461 -0.002560164 -0.002738248 -10.274057 0 1847900 -10.274057 -10.274057 -0.00062609424 0.0014062962 -0.0041593591 0.00087478026 -10.274057 0 1848000 -10.274057 -10.274057 -0.0020939825 -0.0023243343 0.00066353016 -0.0046211433 -10.274057 0 1848100 -10.274057 -10.274057 0.0011589306 0.0021172033 0.00033493454 0.001024654 -10.274057 0 1848200 -10.274057 -10.274057 -8.6360986e-05 -0.00042382514 0.00019355366 -2.8811476e-05 -10.274057 0 1848237 -10.274057 -10.274057 -2.6748861e-07 -2.0268352e-05 -1.8146574e-05 3.761246e-05 -10.274057 0 Loop time of 15.8929 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2740422572 -10.2740565631 -10.2740565631 Force two-norm initial, final = 0.0401942 3.57893e-07 Force max component initial, final = 0.028428 9.82065e-08 Final line search alpha, max atom move = 0.5 4.91033e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.558 | 15.558 | 15.558 | 0.0 | 97.89 Neigh | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 0.02 Comm | 0.085102 | 0.085102 | 0.085102 | 0.0 | 0.54 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.01 Other | | 0.2446 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 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 : 1848237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848237 -10.274497 -10.274497 -0.8135405 -0.1399543 -0.10127484 -2.1993923 -10.274497 0 1848300 -10.2745 -10.2745 -0.028855563 -0.013108995 -0.14130901 0.067851316 -10.2745 0 1848400 -10.2745 -10.2745 -0.010366761 -0.01387406 -0.0080180456 -0.0092081786 -10.2745 0 1848500 -10.2745 -10.2745 0.0063864463 0.0063337269 0.0061489047 0.0066767073 -10.2745 0 1848600 -10.2745 -10.2745 0.0057720163 0.010850657 0.0098941543 -0.0034287621 -10.2745 0 1848700 -10.2745 -10.2745 0.00097952062 0.00025391466 0.0024147657 0.0002698815 -10.2745 0 1848773 -10.2745 -10.2745 -0.00025962455 -0.00010141216 -9.2249177e-05 -0.00058521232 -10.2745 0 Loop time of 8.01862 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2744970443 -10.2744997522 -10.2744997522 Force two-norm initial, final = 0.0059165 1.58333e-06 Force max component initial, final = 0.00574262 1.52801e-06 Final line search alpha, max atom move = 1 1.52801e-06 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8473 | 7.8473 | 7.8473 | 0.0 | 97.86 Neigh | 0.00368 | 0.00368 | 0.00368 | 0.0 | 0.05 Comm | 0.04309 | 0.04309 | 0.04309 | 0.0 | 0.54 Output | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.01 Other | | 0.1233 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139629 ave 139629 max 139629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139629 Ave neighs/atom = 1203.7 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848773 -10.272538 -10.272538 3.6932778 -10.332927 11.646277 9.7664839 -10.272538 0 1848800 -10.272593 -10.272593 0.13413009 0.253064 0.060876644 0.088449614 -10.272593 0 1848900 -10.272595 -10.272595 0.24831274 0.19714495 0.55391608 -0.0061227962 -10.272595 0 1849000 -10.272596 -10.272596 0.11038885 0.17145508 0.12055296 0.039158516 -10.272596 0 1849100 -10.272597 -10.272597 0.1088934 0.091768444 0.10507026 0.12984148 -10.272597 0 1849200 -10.272598 -10.272598 -0.0060878555 0.00098973577 -0.0094728851 -0.0097804171 -10.272598 0 1849300 -10.272598 -10.272598 -7.2801879e-05 -0.00017061224 2.7180164e-05 -7.4973558e-05 -10.272598 0 1849400 -10.272598 -10.272598 5.102784e-06 1.2881507e-05 2.0198263e-07 2.2248621e-06 -10.272598 0 1849489 -10.272598 -10.272598 1.442725e-09 9.5792946e-09 -4.3386832e-09 -9.124364e-10 -10.272598 0 Loop time of 10.7528 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2725376012 -10.2725977575 -10.2725977575 Force two-norm initial, final = 0.0483771 7.7764e-10 Force max component initial, final = 0.0304077 1.73984e-10 Final line search alpha, max atom move = 0.5 8.6992e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.79 Neigh | 0.014449 | 0.014449 | 0.014449 | 0.0 | 0.13 Comm | 0.058064 | 0.058064 | 0.058064 | 0.0 | 0.54 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Other | | 0.1644 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139839 ave 139839 max 139839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139839 Ave neighs/atom = 1205.51 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 : 1849489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849489 -10.269377 -10.269377 6.1106738 -8.9669034 11.227605 16.07132 -10.269377 0 1849500 -10.269483 -10.269483 2.1798257 -6.4244053 6.8962066 6.067676 -10.269483 0 1849600 -10.269515 -10.269515 0.032811884 -0.091216744 -0.036272496 0.22592489 -10.269515 0 1849700 -10.269515 -10.269515 -0.0052524197 -0.010948233 0.013500257 -0.018309283 -10.269515 0 1849800 -10.269515 -10.269515 -0.01463064 0.015036623 -0.020042409 -0.038886134 -10.269515 0 1849900 -10.269515 -10.269515 -0.00071824765 -0.00040206379 -0.001679635 -7.3044194e-05 -10.269515 0 1850000 -10.269515 -10.269515 -0.00010226806 3.1236397e-05 -0.00012815902 -0.00020988154 -10.269515 0 1850100 -10.269515 -10.269515 -8.8766655e-07 2.2856631e-06 -2.549159e-06 -2.3995037e-06 -10.269515 0 1850199 -10.269515 -10.269515 -9.6956796e-10 3.1371898e-08 -1.2030714e-08 -2.2249888e-08 -10.269515 0 Loop time of 10.6798 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2693772446 -10.2695151318 -10.2695151318 Force two-norm initial, final = 0.0571382 1.22337e-10 Force max component initial, final = 0.0419659 8.19536e-11 Final line search alpha, max atom move = 0.5 4.09768e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 97.67 Neigh | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.24 Comm | 0.0583 | 0.0583 | 0.0583 | 0.0 | 0.55 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.01 Other | | 0.1641 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139875 ave 139875 max 139875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139875 Ave neighs/atom = 1205.82 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 : 1850199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850199 -10.265887 -10.265887 6.925026 -7.4018504 9.9530318 18.223896 -10.265887 0 1850200 -10.265898 -10.265898 -4.9643804 -7.6476389 -3.0763745 -4.1691277 -10.265898 0 1850300 -10.266057 -10.266057 -0.060245326 -0.21257915 -0.21946986 0.25131303 -10.266057 0 1850400 -10.266057 -10.266057 -0.027235721 0.012441251 0.019238567 -0.11338698 -10.266057 0 1850500 -10.266057 -10.266057 0.058345647 0.032472238 0.024016582 0.11854812 -10.266057 0 1850600 -10.266057 -10.266057 -0.026238428 -0.0782458 -0.01179026 0.011320776 -10.266057 0 1850700 -10.266057 -10.266057 0.0015508783 0.004815667 0.0024533918 -0.002616424 -10.266057 0 1850800 -10.266057 -10.266057 -3.4729575e-05 0.001510254 -0.00066238928 -0.00095205342 -10.266057 0 1850851 -10.266057 -10.266057 0.00062887806 0.001061123 0.00081391034 1.1600821e-05 -10.266057 0 Loop time of 9.81118 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2658868428 -10.2660571664 -10.2660571664 Force two-norm initial, final = 0.0586185 3.79501e-06 Force max component initial, final = 0.0475959 2.77245e-06 Final line search alpha, max atom move = 1 2.77245e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5967 | 9.5967 | 9.5967 | 0.0 | 97.81 Neigh | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.11 Comm | 0.052723 | 0.052723 | 0.052723 | 0.0 | 0.54 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1499 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139831 ave 139831 max 139831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139831 Ave neighs/atom = 1205.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850851 -10.262647 -10.262647 6.585199 -5.768756 8.202295 17.322058 -10.262647 0 1850900 -10.262794 -10.262794 0.11190186 0.14451145 0.085713093 0.10548104 -10.262794 0 1851000 -10.262798 -10.262798 -0.033520128 -0.090996286 -0.081153416 0.071589318 -10.262798 0 1851100 -10.262799 -10.262799 0.02191894 0.034354826 0.045762041 -0.014360046 -10.262799 0 1851200 -10.262799 -10.262799 -0.015714463 -0.016289473 -0.030209179 -0.00064473506 -10.262799 0 1851300 -10.262799 -10.262799 0.0023050678 0.012821788 -0.01361781 0.0077112253 -10.262799 0 1851400 -10.262799 -10.262799 -0.0008901136 -0.0016002534 -0.00010492862 -0.00096515874 -10.262799 0 1851500 -10.262799 -10.262799 0.00019879398 0.00026882977 0.00010252583 0.00022502635 -10.262799 0 1851600 -10.262799 -10.262799 1.5999638e-05 7.6456184e-05 -8.942357e-06 -1.9514911e-05 -10.262799 0 1851700 -10.262799 -10.262799 1.2849899e-05 4.1438251e-06 2.0909775e-05 1.3496096e-05 -10.262799 0 1851800 -10.262799 -10.262799 1.9474195e-06 3.0576349e-06 -4.4105031e-06 7.1951268e-06 -10.262799 0 1851900 -10.262799 -10.262799 3.7317316e-07 2.5983124e-07 4.4525451e-07 4.1443373e-07 -10.262799 0 1851930 -10.262799 -10.262799 -2.9394532e-07 -1.1829465e-06 8.4143119e-07 -5.4032065e-07 -10.262799 0 Loop time of 16.1913 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 = -10.2626474445 -10.2627985536 -10.2627985536 Force two-norm initial, final = 0.0533072 4.23866e-09 Force max component initial, final = 0.0452504 3.09123e-09 Final line search alpha, max atom move = 1 3.09123e-09 Iterations, force evaluations = 1079 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 97.81 Neigh | 0.018931 | 0.018931 | 0.018931 | 0.0 | 0.12 Comm | 0.087756 | 0.087756 | 0.087756 | 0.0 | 0.54 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.2471 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139801 ave 139801 max 139801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139801 Ave neighs/atom = 1205.18 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 : 1851930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851930 -10.25999 -10.25999 5.478303 -4.2157154 6.2509508 14.399673 -10.25999 0 1852000 -10.260094 -10.260094 -0.058519297 -0.12457433 -0.068220884 0.017237324 -10.260094 0 1852100 -10.260094 -10.260094 -0.0083993634 -0.032746108 0.005059434 0.0024885841 -10.260094 0 1852200 -10.260094 -10.260094 -0.0047716115 -0.018434073 0.013195525 -0.0090762865 -10.260094 0 1852300 -10.260095 -10.260095 0.016076238 0.028042096 -0.0023626119 0.022549229 -10.260095 0 1852400 -10.260095 -10.260095 0.0026323003 0.0019808192 0.0050491452 0.00086693658 -10.260095 0 1852491 -10.260095 -10.260095 -0.00048219578 -0.00038897645 -0.0002706764 -0.00078693449 -10.260095 0 Loop time of 8.47254 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2599901945 -10.2600945826 -10.2600945826 Force two-norm initial, final = 0.0433311 2.88125e-06 Force max component initial, final = 0.0376242 2.05608e-06 Final line search alpha, max atom move = 1 2.05608e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2744 | 8.2744 | 8.2744 | 0.0 | 97.66 Neigh | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.26 Comm | 0.046337 | 0.046337 | 0.046337 | 0.0 | 0.55 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.01 Other | | 0.1292 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139745 ave 139745 max 139745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139745 Ave neighs/atom = 1204.7 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 : 1852491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852491 -10.258091 -10.258091 3.9637636 -2.8037622 4.2773999 10.417653 -10.258091 0 1852500 -10.258129 -10.258129 0.43718206 1.8247723 1.4763522 -1.9895783 -10.258129 0 1852600 -10.258146 -10.258146 0.092971274 0.054083557 0.1267139 0.09811637 -10.258146 0 1852700 -10.258146 -10.258146 0.017330399 -0.100938 0.087689979 0.06523922 -10.258146 0 1852800 -10.258146 -10.258146 -0.055953158 -0.04956169 -0.082663092 -0.035634691 -10.258146 0 1852900 -10.258146 -10.258146 -0.023710524 -0.021326462 -0.011513506 -0.038291605 -10.258146 0 1853000 -10.258146 -10.258146 0.00031339516 0.00020391814 0.0015642707 -0.00082800338 -10.258146 0 1853100 -10.258146 -10.258146 1.6160439e-06 5.5428788e-07 1.5805815e-06 2.7132624e-06 -10.258146 0 1853197 -10.258146 -10.258146 -3.5376186e-09 -5.2418799e-09 -3.1129796e-09 -2.2579964e-09 -10.258146 0 Loop time of 10.6222 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2580910868 -10.2581459119 -10.2581459119 Force two-norm initial, final = 0.0309524 7.97321e-10 Force max component initial, final = 0.0272247 1.73773e-10 Final line search alpha, max atom move = 0.5 8.68866e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 97.81 Neigh | 0.010899 | 0.010899 | 0.010899 | 0.0 | 0.10 Comm | 0.057292 | 0.057292 | 0.057292 | 0.0 | 0.54 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.01 Other | | 0.1634 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139652 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 1203.9 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853197 -10.257038 -10.257038 2.1875667 -1.5066572 2.3077621 5.7615953 -10.257038 0 1853200 -10.257039 -10.257039 1.4167169 0.8865345 0.56025335 2.8033628 -10.257039 0 1853300 -10.257055 -10.257055 0.011118285 -0.15605195 0.27813502 -0.088728212 -10.257055 0 1853400 -10.257056 -10.257056 -0.014177935 -0.078569354 0.045536733 -0.0095011846 -10.257056 0 1853500 -10.257056 -10.257056 -0.024752829 -0.073373473 -0.0017069955 0.00082198063 -10.257056 0 1853600 -10.257056 -10.257056 1.0615181e-05 0.0002936515 -0.00017490805 -8.6897903e-05 -10.257056 0 1853700 -10.257056 -10.257056 -9.7073232e-06 -4.3877093e-05 -1.7873141e-05 3.2628265e-05 -10.257056 0 1853800 -10.257056 -10.257056 -1.4359011e-05 -3.5842328e-06 -8.8525976e-07 -3.8607542e-05 -10.257056 0 1853900 -10.257056 -10.257056 -5.989841e-07 -1.9821287e-06 -5.3712075e-06 5.5563839e-06 -10.257056 0 1853908 -10.257056 -10.257056 9.9640183e-09 5.9589395e-07 2.3526891e-06 -2.918691e-06 -10.257056 0 Loop time of 10.6403 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2570378551 -10.2570556122 -10.2570556122 Force two-norm initial, final = 0.0170553 1.23696e-08 Force max component initial, final = 0.0150589 7.62842e-09 Final line search alpha, max atom move = 0.5 3.81421e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 97.85 Neigh | 0.0072801 | 0.0072801 | 0.0072801 | 0.0 | 0.07 Comm | 0.057295 | 0.057295 | 0.057295 | 0.0 | 0.54 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Other | | 0.1634 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139643 ave 139643 max 139643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139643 Ave neighs/atom = 1203.82 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853908 -10.256867 -10.256867 0.38934237 -0.23905393 0.40832084 0.99876019 -10.256867 0 1854000 -10.256869 -10.256869 -0.005117044 -0.016188412 0.00032467853 0.00051260184 -10.256869 0 1854100 -10.256869 -10.256869 -0.0045963318 -0.0047726391 -0.0041949816 -0.0048213745 -10.256869 0 1854200 -10.256869 -10.256869 -0.0010264348 -0.00133764 -0.00044767357 -0.0012939908 -10.256869 0 1854300 -10.256869 -10.256869 -0.00022984328 -9.293682e-05 -0.00014429462 -0.00045229841 -10.256869 0 1854400 -10.256869 -10.256869 -1.6271246e-05 -0.00014712908 -0.00016727532 0.00026559067 -10.256869 0 1854500 -10.256869 -10.256869 0.00011213232 0.00012855628 0.00016922164 3.8619035e-05 -10.256869 0 1854600 -10.256869 -10.256869 -5.9616297e-05 -9.0497172e-06 -5.1072822e-05 -0.00011872635 -10.256869 0 1854614 -10.256869 -10.256869 8.539018e-09 -9.025516e-07 1.1431234e-06 -2.1495471e-07 -10.256869 0 Loop time of 10.5801 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568672877 -10.2568687276 -10.2568687276 Force two-norm initial, final = 0.00305314 5.93803e-08 Force max component initial, final = 0.00261063 1.21586e-08 Final line search alpha, max atom move = 0.5 6.07928e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05672 | 0.05672 | 0.05672 | 0.0 | 0.54 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.162 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139569 ave 139569 max 139569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139569 Ave neighs/atom = 1203.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854614 -10.257584 -10.257584 -1.3937178 0.97731101 -1.4443729 -3.7140915 -10.257584 0 1854700 -10.257593 -10.257593 -0.0033889494 0.022018326 -0.0018055554 -0.030379619 -10.257593 0 1854800 -10.257593 -10.257593 -0.0097879494 -0.031378274 -0.02318519 0.025199616 -10.257593 0 1854900 -10.257593 -10.257593 -0.014543187 -0.0089155877 -0.010756824 -0.02395715 -10.257593 0 1855000 -10.257593 -10.257593 0.0024779369 0.0063568078 -0.0009584839 0.0020354866 -10.257593 0 1855099 -10.257593 -10.257593 -1.0223235e-06 -1.962162e-06 3.1464854e-06 -4.2512941e-06 -10.257593 0 Loop time of 7.26519 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2575844585 -10.2575925852 -10.2575925852 Force two-norm initial, final = 0.0109728 2.57428e-08 Force max component initial, final = 0.00970828 1.11126e-08 Final line search alpha, max atom move = 1 1.11126e-08 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1095 | 7.1095 | 7.1095 | 0.0 | 97.86 Neigh | 0.003665 | 0.003665 | 0.003665 | 0.0 | 0.05 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.54 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.01 Other | | 0.1121 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855099 -10.259162 -10.259162 -3.0513974 2.2354829 -3.2371454 -8.1525296 -10.259162 0 1855100 -10.259164 -10.259164 1.3429601 2.9252735 0.87226756 0.23133926 -10.259164 0 1855200 -10.259198 -10.259198 -0.17527852 -0.40320282 -0.34528867 0.22265594 -10.259198 0 1855300 -10.259198 -10.259198 -0.023928292 0.12631048 -0.066248623 -0.13184673 -10.259198 0 1855400 -10.259199 -10.259199 -0.01965361 -0.045157109 -0.0034147285 -0.010388992 -10.259199 0 1855500 -10.259199 -10.259199 -0.0018748734 0.017753252 -0.010399889 -0.012977983 -10.259199 0 1855600 -10.259199 -10.259199 0.00041906069 0.00064658385 -0.00010575109 0.00071634931 -10.259199 0 1855700 -10.259199 -10.259199 -0.00048256731 -0.00031161901 -0.00041165713 -0.00072442579 -10.259199 0 1855800 -10.259199 -10.259199 0.00018555589 0.00015259614 0.0003340252 7.0046315e-05 -10.259199 0 1855805 -10.259199 -10.259199 -8.7454454e-07 -1.2497758e-06 -7.2081386e-07 -6.5304396e-07 -10.259199 0 Loop time of 10.6086 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2591623955 -10.2591985655 -10.2591985655 Force two-norm initial, final = 0.0241536 1.09437e-07 Force max component initial, final = 0.0213089 2.28359e-08 Final line search alpha, max atom move = 0.5 1.14179e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 97.73 Neigh | 0.018238 | 0.018238 | 0.018238 | 0.0 | 0.17 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 0.54 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Other | | 0.1637 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139653 ave 139653 max 139653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139653 Ave neighs/atom = 1203.91 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 : 1855805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855805 -10.261533 -10.261533 -4.5421144 3.4595345 -5.0139164 -12.071961 -10.261533 0 1855900 -10.261611 -10.261611 0.067685263 -0.0019693212 0.065684944 0.13934017 -10.261611 0 1856000 -10.261612 -10.261612 0.0069144033 -0.01921964 0.009003153 0.030959697 -10.261612 0 1856100 -10.261612 -10.261612 -0.067155827 -0.046745713 -0.094062755 -0.060659013 -10.261612 0 1856200 -10.261612 -10.261612 -0.0015909137 -0.012516805 -0.0055867124 0.013330776 -10.261612 0 1856300 -10.261612 -10.261612 0.0038957985 0.0039762792 0.0043338224 0.0033772939 -10.261612 0 1856400 -10.261612 -10.261612 -0.00048915502 -0.0012595358 -0.00053591668 0.0003279874 -10.261612 0 1856500 -10.261612 -10.261612 0.00014923539 0.00013358613 8.6739211e-05 0.00022738083 -10.261612 0 1856511 -10.261612 -10.261612 -2.9101425e-07 -5.4334226e-07 -9.0026301e-08 -2.396742e-07 -10.261612 0 Loop time of 10.6108 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2615327551 -10.2616124121 -10.2616124121 Force two-norm initial, final = 0.0360575 1.38225e-07 Force max component initial, final = 0.03155 2.70057e-08 Final line search alpha, max atom move = 0.5 1.35029e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 97.77 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 0.14 Comm | 0.057826 | 0.057826 | 0.057826 | 0.0 | 0.54 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.1626 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139631 ave 139631 max 139631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139631 Ave neighs/atom = 1203.72 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 : 1856511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856511 -10.264553 -10.264553 -5.6994718 4.7503004 -6.7504413 -15.098275 -10.264553 0 1856600 -10.26468 -10.26468 -0.15300179 -0.054571987 -0.41626391 0.011830515 -10.26468 0 1856700 -10.26468 -10.26468 -0.028829663 -0.03335662 -0.097762745 0.044630376 -10.26468 0 1856800 -10.26468 -10.26468 -4.6234827e-05 0.0020917503 0.0022402002 -0.004470655 -10.26468 0 1856869 -10.26468 -10.26468 -1.3403759e-06 3.4991091e-05 -3.9235437e-05 2.2321812e-07 -10.26468 0 Loop time of 5.39608 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2645534381 -10.2646800121 -10.2646800121 Force two-norm initial, final = 0.0458524 4.14589e-07 Force max component initial, final = 0.0394529 1.02511e-07 Final line search alpha, max atom move = 0.5 5.12553e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2528 | 5.2528 | 5.2528 | 0.0 | 97.34 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 0.55 Comm | 0.030472 | 0.030472 | 0.030472 | 0.0 | 0.56 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Other | | 0.08292 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139664 ave 139664 max 139664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139664 Ave neighs/atom = 1204 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 : 1856869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856869 -10.267961 -10.267961 -6.3354143 6.1254452 -8.3907432 -16.740945 -10.267961 0 1856900 -10.268102 -10.268102 0.32696509 0.1681714 0.96760555 -0.15488169 -10.268102 0 1857000 -10.268113 -10.268113 0.078441704 0.50035274 0.19937823 -0.46440586 -10.268113 0 1857100 -10.268116 -10.268116 -0.23590525 -0.12027588 -0.31810711 -0.26933277 -10.268116 0 1857200 -10.268118 -10.268118 -0.15069055 -0.1165264 -0.36258983 0.027044574 -10.268118 0 1857300 -10.268119 -10.268119 -0.066116365 -0.061005916 -0.061750411 -0.075592769 -10.268119 0 1857400 -10.268119 -10.268119 -0.0074979646 -0.023735263 0.012269942 -0.011028573 -10.268119 0 1857500 -10.268119 -10.268119 0.00096267066 -0.0013334797 0.0036257127 0.00059577895 -10.268119 0 1857600 -10.268119 -10.268119 0.0011691856 0.00021690168 0.00053134 0.002759315 -10.268119 0 1857700 -10.268119 -10.268119 0.001960748 0.0024582814 0.0025693893 0.00085457338 -10.268119 0 1857800 -10.268119 -10.268119 1.4114564e-05 0.00037160471 0.00053682024 -0.00086608125 -10.268119 0 1857852 -10.268119 -10.268119 0.00044142919 0.0001614436 0.00013742844 0.0010254155 -10.268119 0 Loop time of 14.7743 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2679609673 -10.2681190416 -10.2681190416 Force two-norm initial, final = 0.0524334 2.88402e-06 Force max component initial, final = 0.0437365 2.67909e-06 Final line search alpha, max atom move = 1 2.67909e-06 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 97.63 Neigh | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.15 Comm | 0.080277 | 0.080277 | 0.080277 | 0.0 | 0.54 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.01 Other | | 0.2463 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139673 ave 139673 max 139673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139673 Ave neighs/atom = 1204.08 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 : 1857852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857852 -10.271302 -10.271302 -6.0698441 7.6333333 -9.8042268 -16.038639 -10.271302 0 1857900 -10.271443 -10.271443 -0.3227505 -0.0090297967 -0.5086192 -0.45060252 -10.271443 0 1858000 -10.271449 -10.271449 0.35826872 0.067117185 0.53834856 0.46934041 -10.271449 0 1858100 -10.27145 -10.27145 0.027559015 0.14786107 0.12887447 -0.19405849 -10.27145 0 1858200 -10.271451 -10.271451 0.10631047 0.31379453 0.055459879 -0.050323004 -10.271451 0 1858300 -10.271451 -10.271451 0.016295855 0.028291272 -0.0011575045 0.021753797 -10.271451 0 1858400 -10.271451 -10.271451 0.010302254 0.010969476 0.0095403376 0.010396947 -10.271451 0 1858500 -10.271451 -10.271451 0.0016276507 0.0013827918 0.002515963 0.00098419739 -10.271451 0 1858568 -10.271451 -10.271451 4.921573e-05 4.3574754e-05 -3.1201599e-05 0.00013527403 -10.271451 0 Loop time of 10.7383 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.271302013 -10.2714514908 -10.2714514908 Force two-norm initial, final = 0.0538692 5.35169e-07 Force max component initial, final = 0.0418925 3.53352e-07 Final line search alpha, max atom move = 0.5 1.76676e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 97.74 Neigh | 0.018327 | 0.018327 | 0.018327 | 0.0 | 0.17 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 0.55 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.165 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139650 ave 139650 max 139650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139650 Ave neighs/atom = 1203.88 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 : 1858568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858568 -10.273871 -10.273871 -4.6146746 9.1626774 -10.809837 -12.196865 -10.273871 0 1858600 -10.273953 -10.273953 2.3581423 2.9455937 2.3353577 1.7934756 -10.273953 0 1858700 -10.27396 -10.27396 0.0488192 0.15086035 0.32625593 -0.33065867 -10.27396 0 1858800 -10.273961 -10.273961 -0.030302602 -0.031144061 -0.18717519 0.12741145 -10.273961 0 1858900 -10.273961 -10.273961 -0.047099503 -0.037297451 -0.12045592 0.01645486 -10.273961 0 1859000 -10.273961 -10.273961 -0.0085819761 -0.0065455391 -0.011974376 -0.0072260133 -10.273961 0 1859100 -10.273962 -10.273962 -0.01558973 -0.0033072356 -0.013237895 -0.030224059 -10.273962 0 1859200 -10.273962 -10.273962 -0.0042099193 -0.0015980632 0.00037466715 -0.011406362 -10.273962 0 1859300 -10.273962 -10.273962 -0.00056029379 -0.00058152582 9.7431023e-05 -0.0011967866 -10.273962 0 1859321 -10.273962 -10.273962 0.00052877921 0.0024037709 0.00068623132 -0.0015036646 -10.273962 0 Loop time of 11.3413 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2738708506 -10.273961526 -10.273961526 Force two-norm initial, final = 0.0493851 8.11111e-06 Force max component initial, final = 0.0318513 6.27471e-06 Final line search alpha, max atom move = 1 6.27471e-06 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 97.75 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.16 Comm | 0.062023 | 0.062023 | 0.062023 | 0.0 | 0.55 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.1738 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 1859321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859321 -10.274738 -10.274738 -1.4554657 10.589968 -11.099911 -3.8564538 -10.274738 0 1859400 -10.274758 -10.274758 0.054949139 0.0018961109 0.12723667 0.035714639 -10.274758 0 1859500 -10.274759 -10.274759 0.045677375 0.10950747 0.02042531 0.0070993431 -10.274759 0 1859600 -10.274759 -10.274759 -0.016149351 0.0087393845 -0.049031205 -0.0081562341 -10.274759 0 1859700 -10.274759 -10.274759 0.011131926 0.023668191 0.0043513303 0.0053762569 -10.274759 0 1859800 -10.274759 -10.274759 0.0036039933 0.0080456624 0.007860108 -0.0050937904 -10.274759 0 1859900 -10.274759 -10.274759 0.000967554 0.00040790482 0.00065741579 0.0018373414 -10.274759 0 1860000 -10.274759 -10.274759 0.0014273881 0.0019676645 0.0020869682 0.00022753165 -10.274759 0 1860100 -10.274759 -10.274759 -0.00014317759 0.00046489191 0.00013517966 -0.0010296044 -10.274759 0 1860200 -10.274759 -10.274759 7.3726443e-06 7.0994103e-05 3.5892048e-05 -8.4768219e-05 -10.274759 0 1860291 -10.274759 -10.274759 -1.1832068e-05 -2.538292e-05 -3.3325975e-05 2.3212692e-05 -10.274759 0 Loop time of 14.5504 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2747378698 -10.2747590029 -10.2747590029 Force two-norm initial, final = 0.0414105 1.38226e-07 Force max component initial, final = 0.0289822 8.70342e-08 Final line search alpha, max atom move = 1 8.70342e-08 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.24 | 14.24 | 14.24 | 0.0 | 97.87 Neigh | 0.0071414 | 0.0071414 | 0.0071414 | 0.0 | 0.05 Comm | 0.078464 | 0.078464 | 0.078464 | 0.0 | 0.54 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.2236 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139415 ave 139415 max 139415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139415 Ave neighs/atom = 1201.85 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860291 -10.273 -10.273 3.2604945 11.48028 -10.48852 8.7897236 -10.273 0 1860300 -10.273044 -10.273044 1.9770216 7.1317012 -0.63409199 -0.56654457 -10.273044 0 1860400 -10.273057 -10.273057 0.02967531 0.024127873 0.008028359 0.056869699 -10.273057 0 1860500 -10.273057 -10.273057 0.0025582919 0.016682437 0.007166369 -0.01617393 -10.273057 0 1860579 -10.273057 -10.273057 -0.00025811705 2.3143428e-05 0.00043266764 -0.0012301622 -10.273057 0 Loop time of 4.32226 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2730001942 -10.2730571144 -10.2730571144 Force two-norm initial, final = 0.0470145 4.4115e-06 Force max component initial, final = 0.029974 3.21173e-06 Final line search alpha, max atom move = 1 3.21173e-06 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2204 | 4.2204 | 4.2204 | 0.0 | 97.64 Neigh | 0.011006 | 0.011006 | 0.011006 | 0.0 | 0.25 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 0.55 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Other | | 0.06664 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139317 ave 139317 max 139317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139317 Ave neighs/atom = 1201.01 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860579 -10.26828 -10.26828 8.9329678 11.37136 -8.8866357 24.314179 -10.26828 0 1860600 -10.268542 -10.268542 -2.7074074 -6.2648056 -3.5931556 1.7357391 -10.268542 0 1860700 -10.268581 -10.268581 0.64535993 0.10054635 0.60660054 1.2289329 -10.268581 0 1860800 -10.268585 -10.268585 0.15939341 -0.13868968 0.062155809 0.55471409 -10.268585 0 1860900 -10.268586 -10.268586 0.0033500578 -0.084740237 -0.050154373 0.14494478 -10.268586 0 1861000 -10.268586 -10.268586 0.10063204 0.098203303 0.036190978 0.16750185 -10.268586 0 1861100 -10.268586 -10.268586 0.0053873381 0.011963403 -0.0011244433 0.0053230546 -10.268586 0 1861200 -10.268586 -10.268586 0.00038553085 0.0069173717 -0.010345321 0.004584542 -10.268586 0 1861300 -10.268586 -10.268586 -5.3203633e-05 -0.00061591559 0.0010134887 -0.00055718404 -10.268586 0 1861400 -10.268586 -10.268586 -0.00033106922 -8.0976451e-05 8.9897857e-05 -0.0010021291 -10.268586 0 1861500 -10.268586 -10.268586 -1.0611176e-05 3.3995765e-05 3.4831724e-05 -0.00010066102 -10.268586 0 1861600 -10.268586 -10.268586 3.0683599e-05 5.6713559e-05 5.1159855e-05 -1.5822616e-05 -10.268586 0 1861611 -10.268586 -10.268586 -8.0545101e-06 4.7553295e-05 2.6720572e-05 -9.8437397e-05 -10.268586 0 Loop time of 15.4579 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2682798304 -10.2685858694 -10.2685858694 Force two-norm initial, final = 0.0753327 2.94536e-07 Force max component initial, final = 0.0634887 2.57014e-07 Final line search alpha, max atom move = 1 2.57014e-07 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 97.72 Neigh | 0.029269 | 0.029269 | 0.029269 | 0.0 | 0.19 Comm | 0.084136 | 0.084136 | 0.084136 | 0.0 | 0.54 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.237 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139357 ave 139357 max 139357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139357 Ave neighs/atom = 1201.35 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 : 1861611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861611 -10.261076 -10.261076 14.05932 9.977088 -6.7089231 38.909795 -10.261076 0 1861700 -10.261783 -10.261783 2.1002885 1.0744447 3.0011853 2.2252356 -10.261783 0 1861800 -10.261788 -10.261788 0.0016943436 -0.042361302 0.036698122 0.010746211 -10.261788 0 1861900 -10.261788 -10.261788 -0.044680648 -0.030964936 -0.048674794 -0.054402215 -10.261788 0 1862000 -10.261788 -10.261788 -0.01490905 -0.0089434747 -0.015997668 -0.019786008 -10.261788 0 1862100 -10.261788 -10.261788 -0.00037571922 -0.00033910785 -0.0011542807 0.00036623094 -10.261788 0 1862200 -10.261788 -10.261788 7.6654918e-05 2.9857315e-06 -1.6642154e-05 0.00024362118 -10.261788 0 1862300 -10.261788 -10.261788 7.5305935e-06 6.4099974e-06 9.2137735e-06 6.9680096e-06 -10.261788 0 1862400 -10.261788 -10.261788 2.1116914e-07 2.2632892e-07 2.6872257e-07 1.3845591e-07 -10.261788 0 1862500 -10.261788 -10.261788 1.6688402e-08 2.0380576e-08 1.6026679e-08 1.3657952e-08 -10.261788 0 1862557 -10.261788 -10.261788 -4.6839134e-10 -5.3629657e-10 -8.1761903e-10 -5.1258423e-11 -10.261788 0 Loop time of 14.1621 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2610755982 -10.2617883333 -10.2617883333 Force two-norm initial, final = 0.108936 3.63081e-12 Force max component initial, final = 0.101628 2.13677e-12 Final line search alpha, max atom move = 1 2.13677e-12 Iterations, force evaluations = 946 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.833 | 13.833 | 13.833 | 0.0 | 97.67 Neigh | 0.032593 | 0.032593 | 0.032593 | 0.0 | 0.23 Comm | 0.077994 | 0.077994 | 0.077994 | 0.0 | 0.55 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.01 Other | | 0.2176 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139309 ave 139309 max 139309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139309 Ave neighs/atom = 1200.94 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 : 1862557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862557 -10.252492 -10.252492 17.479815 7.5865365 -4.6281331 49.48104 -10.252492 0 1862600 -10.253495 -10.253495 -0.24541278 0.027340522 -0.59018627 -0.1733926 -10.253495 0 1862700 -10.253571 -10.253571 0.30835155 0.23387288 0.42729479 0.26388698 -10.253571 0 1862800 -10.253571 -10.253571 0.019589781 0.039405735 0.05855804 -0.039194432 -10.253571 0 1862900 -10.253571 -10.253571 -0.0058541698 -0.00027629532 -0.001148291 -0.016137923 -10.253571 0 1863000 -10.253571 -10.253571 1.769817e-05 -1.727751e-05 9.9792994e-06 6.039272e-05 -10.253571 0 1863100 -10.253571 -10.253571 4.0701285e-06 3.433955e-06 1.9434683e-06 6.8329621e-06 -10.253571 0 1863152 -10.253571 -10.253571 9.4331614e-08 6.0649826e-08 8.1662944e-08 1.4068207e-07 -10.253571 0 Loop time of 8.93692 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2524917027 -10.2535714698 -10.2535714698 Force two-norm initial, final = 0.134613 5.08874e-10 Force max component initial, final = 0.129295 3.6756e-10 Final line search alpha, max atom move = 1 3.6756e-10 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6867 | 8.6867 | 8.6867 | 0.0 | 97.20 Neigh | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.69 Comm | 0.051125 | 0.051125 | 0.051125 | 0.0 | 0.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Other | | 0.1364 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139202 ave 139202 max 139202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139202 Ave neighs/atom = 1200.02 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 : 1863152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863152 -10.243611 -10.243611 18.950114 4.9243069 -2.893127 54.819163 -10.243611 0 1863200 -10.244822 -10.244822 -0.95301861 -3.5572204 1.0366662 -0.33850164 -10.244822 0 1863300 -10.244868 -10.244868 0.069590881 0.26145756 -0.095941777 0.043256858 -10.244868 0 1863400 -10.244869 -10.244869 0.095228302 0.0048432393 0.045381818 0.23545985 -10.244869 0 1863500 -10.24487 -10.24487 0.091562843 0.079798496 0.044026513 0.15086352 -10.24487 0 1863600 -10.244873 -10.244873 -0.037001959 -0.02529062 -0.049857217 -0.035858038 -10.244873 0 1863700 -10.244873 -10.244873 -0.026892468 -0.043279438 -0.0035582013 -0.033839765 -10.244873 0 1863800 -10.244873 -10.244873 -0.010793609 0.0093644573 -0.022698643 -0.019046642 -10.244873 0 1863900 -10.244873 -10.244873 -0.0043775643 -0.0037156901 -0.015400205 0.0059832023 -10.244873 0 1864000 -10.244873 -10.244873 -9.0181999e-06 -0.00044909121 -8.4562559e-05 0.00050659917 -10.244873 0 1864100 -10.244873 -10.244873 4.0415854e-06 -7.4690313e-05 2.0779947e-05 6.6035123e-05 -10.244873 0 1864200 -10.244873 -10.244873 8.3107511e-06 -9.875082e-07 5.9448563e-06 1.9974905e-05 -10.244873 0 1864227 -10.244873 -10.244873 -8.9385426e-08 5.3868153e-07 1.102737e-06 -1.9095748e-06 -10.244873 0 Loop time of 16.1822 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2436106311 -10.2448730381 -10.2448730381 Force two-norm initial, final = 0.1476 1.92237e-08 Force max component initial, final = 0.143323 4.992e-09 Final line search alpha, max atom move = 0.5 2.496e-09 Iterations, force evaluations = 1075 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 97.41 Neigh | 0.079851 | 0.079851 | 0.079851 | 0.0 | 0.49 Comm | 0.091028 | 0.091028 | 0.091028 | 0.0 | 0.56 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.01 Other | | 0.2467 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139164 ave 139164 max 139164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139164 Ave neighs/atom = 1199.69 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 : 1864227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864227 -10.23514 -10.23514 18.704909 2.4933305 -1.6896845 55.31108 -10.23514 0 1864300 -10.236378 -10.236378 1.8930717 4.2844344 2.1364397 -0.74165916 -10.236378 0 1864400 -10.236388 -10.236388 -0.79728569 0.016124622 -1.9026089 -0.50537283 -10.236388 0 1864500 -10.23639 -10.23639 0.090837282 0.13336108 0.070869634 0.06828113 -10.23639 0 1864600 -10.236391 -10.236391 0.029499913 0.03408651 0.033335502 0.021077726 -10.236391 0 1864700 -10.236391 -10.236391 0.027355798 -0.0015052015 0.013595244 0.06997735 -10.236391 0 1864800 -10.236391 -10.236391 0.0094008963 0.013348422 0.012293946 0.0025603212 -10.236391 0 1864900 -10.236391 -10.236391 -0.00016836767 0.00039788463 0.00015370551 -0.0010566931 -10.236391 0 1864946 -10.236391 -10.236391 -3.1036347e-05 -3.7260448e-05 -2.8662488e-05 -2.7186105e-05 -10.236391 0 Loop time of 10.7462 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2351397752 -10.2363914241 -10.2363914241 Force two-norm initial, final = 0.148345 2.50663e-07 Force max component initial, final = 0.144698 9.75502e-08 Final line search alpha, max atom move = 0.5 4.87751e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 97.56 Neigh | 0.036326 | 0.036326 | 0.036326 | 0.0 | 0.34 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.56 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.1657 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139049 ave 139049 max 139049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139049 Ave neighs/atom = 1198.7 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 : 1864946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864946 -10.227432 -10.227432 17.439251 0.61298694 -0.92169204 52.626459 -10.227432 0 1865000 -10.228513 -10.228513 -2.9211021 -4.6826761 -4.4932985 0.41266831 -10.228513 0 1865100 -10.228548 -10.228548 0.00033337823 0.023242887 0.0050377725 -0.027280525 -10.228548 0 1865200 -10.228548 -10.228548 0.0063198973 -0.069648253 0.08670254 0.0019054051 -10.228548 0 1865300 -10.228548 -10.228548 0.052884435 0.037046362 0.050894372 0.070712571 -10.228548 0 1865400 -10.228548 -10.228548 0.0063365923 0.0048284288 0.0055734269 0.0086079212 -10.228548 0 1865491 -10.228548 -10.228548 -0.00096633235 -0.00029261917 0.0015851501 -0.004191528 -10.228548 0 Loop time of 8.20149 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2274323978 -10.2285484657 -10.2285484657 Force two-norm initial, final = 0.140953 1.19971e-05 Force max component initial, final = 0.137763 1.09719e-05 Final line search alpha, max atom move = 1 1.09719e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9763 | 7.9763 | 7.9763 | 0.0 | 97.25 Neigh | 0.05127 | 0.05127 | 0.05127 | 0.0 | 0.63 Comm | 0.046909 | 0.046909 | 0.046909 | 0.0 | 0.57 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.01 Other | | 0.1263 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139089 ave 139089 max 139089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139089 Ave neighs/atom = 1199.04 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 : 1865491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865491 -10.220625 -10.220625 15.622008 -0.67240336 -0.43783455 47.976263 -10.220625 0 1865500 -10.221273 -10.221273 14.871098 18.775263 24.757907 1.080123 -10.221273 0 1865600 -10.221548 -10.221548 -0.059025572 0.26548977 -0.50226296 0.059696478 -10.221548 0 1865700 -10.221549 -10.221549 -0.041834197 0.03992941 -0.1131554 -0.052276605 -10.221549 0 1865800 -10.22155 -10.22155 0.0028820869 -0.017737471 0.05191434 -0.025530609 -10.22155 0 1865900 -10.22155 -10.22155 0.0013549292 -0.00062877473 0.0052155115 -0.00052194925 -10.22155 0 1866000 -10.22155 -10.22155 0.0024313319 0.005100174 -0.00059305544 0.0027868772 -10.22155 0 1866100 -10.22155 -10.22155 0.0057560121 0.0094111549 0.00682393 0.0010329515 -10.22155 0 1866197 -10.22155 -10.22155 -7.0555932e-07 -6.2454661e-06 1.8785033e-06 2.2502848e-06 -10.22155 0 Loop time of 10.5758 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2206253636 -10.2215501385 -10.2215501385 Force two-norm initial, final = 0.128482 6.22572e-07 Force max component initial, final = 0.125668 1.48282e-07 Final line search alpha, max atom move = 0.5 7.41408e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 97.48 Neigh | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.41 Comm | 0.05889 | 0.05889 | 0.05889 | 0.0 | 0.56 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1627 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138921 ave 138921 max 138921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138921 Ave neighs/atom = 1197.59 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 : 1866197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866197 -10.214745 -10.214745 13.589287 -1.4840053 -0.17095813 42.422825 -10.214745 0 1866200 -10.214806 -10.214806 10.166916 5.5521387 4.2117922 20.736817 -10.214806 0 1866300 -10.215464 -10.215464 0.38250875 0.81914059 0.48203122 -0.15364556 -10.215464 0 1866400 -10.215469 -10.215469 -0.12161762 -0.16406693 -0.19731364 -0.0034722755 -10.215469 0 1866500 -10.215469 -10.215469 0.00065607123 -0.012176664 -0.0065334405 0.020678318 -10.215469 0 1866600 -10.215469 -10.215469 -0.0038032373 0.020142332 -0.028631419 -0.0029206249 -10.215469 0 1866700 -10.215469 -10.215469 -0.022856832 -0.045957373 -0.0045272134 -0.018085911 -10.215469 0 1866800 -10.215469 -10.215469 -0.0095906785 -0.00075971097 -0.015330349 -0.012681976 -10.215469 0 1866900 -10.215469 -10.215469 9.358074e-05 -0.00038379649 -0.0020466866 0.0027112253 -10.215469 0 1866903 -10.215469 -10.215469 -2.6505434e-06 -4.3224976e-05 2.6039305e-05 9.2340403e-06 -10.215469 0 Loop time of 10.5593 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2147447754 -10.2154689947 -10.2154689947 Force two-norm initial, final = 0.113656 8.55223e-07 Force max component initial, final = 0.111187 1.81777e-07 Final line search alpha, max atom move = 0.5 9.08885e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.37 Neigh | 0.054434 | 0.054434 | 0.054434 | 0.0 | 0.52 Comm | 0.059937 | 0.059937 | 0.059937 | 0.0 | 0.57 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Other | | 0.1627 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 Neighbor list builds = 30 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 : 1866903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866903 -10.209766 -10.209766 11.579807 -1.8182941 -0.036040792 36.593756 -10.209766 0 1867000 -10.210305 -10.210305 0.047995295 0.059175822 -0.022920216 0.10773028 -10.210305 0 1867100 -10.210306 -10.210306 0.024359219 0.065134958 0.050506962 -0.042564262 -10.210306 0 1867200 -10.210307 -10.210307 0.001424131 0.0050377188 0.0011005009 -0.0018658266 -10.210307 0 1867300 -10.210307 -10.210307 5.9558859e-05 0.0019456768 -0.00065750104 -0.0011094992 -10.210307 0 1867400 -10.210307 -10.210307 -7.5271897e-05 -6.3037645e-05 -4.7658926e-05 -0.00011511912 -10.210307 0 1867500 -10.210307 -10.210307 -3.138471e-07 -1.1272235e-06 -4.4488714e-07 6.3056936e-07 -10.210307 0 1867600 -10.210307 -10.210307 4.9686874e-08 -5.1585735e-08 8.1934822e-08 1.1871153e-07 -10.210307 0 1867609 -10.210307 -10.210307 1.640703e-10 1.0664209e-08 -1.6036833e-08 5.8648345e-09 -10.210307 0 Loop time of 10.5584 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2097660884 -10.2103065365 -10.2103065365 Force two-norm initial, final = 0.0980869 1.87037e-10 Force max component initial, final = 0.09596 4.2071e-11 Final line search alpha, max atom move = 0.5 2.10355e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.63 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 0.27 Comm | 0.058291 | 0.058291 | 0.058291 | 0.0 | 0.55 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.01 Other | | 0.1623 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138914 ave 138914 max 138914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138914 Ave neighs/atom = 1197.53 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 : 1867609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867609 -10.205645 -10.205645 9.5439616 -1.9473647 0.019647765 30.559602 -10.205645 0 1867700 -10.206023 -10.206023 -1.1002442 -2.438235 -0.28786777 -0.57462974 -10.206023 0 1867800 -10.206027 -10.206027 -0.064910912 -0.024395992 -0.11870573 -0.051631019 -10.206027 0 1867900 -10.206027 -10.206027 -0.052955022 -0.086263658 -0.016468803 -0.056132607 -10.206027 0 1868000 -10.206027 -10.206027 0.020125772 0.021831028 -0.013413119 0.051959407 -10.206027 0 1868100 -10.206027 -10.206027 0.016771286 0.023721415 0.052245544 -0.0256531 -10.206027 0 1868200 -10.206027 -10.206027 0.0044238197 -0.0038664034 0.0104706 0.0066672629 -10.206027 0 1868300 -10.206027 -10.206027 0.00061624859 -0.00069777263 0.00070960448 0.0018369139 -10.206027 0 1868400 -10.206027 -10.206027 0.0026410892 0.0036101936 0.0021141162 0.002198958 -10.206027 0 1868500 -10.206027 -10.206027 0.0005725106 0.0018830848 0.00044024895 -0.000605802 -10.206027 0 1868600 -10.206027 -10.206027 -0.0002372421 0.00010677895 -9.6045097e-05 -0.00072246015 -10.206027 0 1868672 -10.206027 -10.206027 7.5858542e-06 8.288326e-06 7.1238151e-06 7.3454214e-06 -10.206027 0 Loop time of 15.9157 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2056453028 -10.2060272234 -10.2060272234 Force two-norm initial, final = 0.0819827 5.59313e-08 Force max component initial, final = 0.0801742 2.17544e-08 Final line search alpha, max atom move = 0.5 1.08772e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 97.72 Neigh | 0.02889 | 0.02889 | 0.02889 | 0.0 | 0.18 Comm | 0.087043 | 0.087043 | 0.087043 | 0.0 | 0.55 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.01 Other | | 0.2454 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138818 ave 138818 max 138818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138818 Ave neighs/atom = 1196.71 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 : 1868672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868672 -10.202331 -10.202331 7.7170491 -1.7509515 0.073654125 24.828445 -10.202331 0 1868700 -10.202558 -10.202558 -1.2672815 -0.60647502 -0.69152055 -2.5038488 -10.202558 0 1868800 -10.202584 -10.202584 -0.56062762 -0.73169447 -0.40125 -0.54893838 -10.202584 0 1868900 -10.202585 -10.202585 -0.079034242 -0.095002638 -0.20915219 0.067052108 -10.202585 0 1869000 -10.202585 -10.202585 0.019423634 -0.01152555 0.003981451 0.065815001 -10.202585 0 1869100 -10.202585 -10.202585 -0.010538144 -0.020760967 -0.010104931 -0.00074853375 -10.202585 0 1869200 -10.202585 -10.202585 -0.0074402772 -0.036378799 -0.0071839466 0.021241914 -10.202585 0 1869300 -10.202585 -10.202585 0.00017915886 -0.0027995715 -3.0689307e-05 0.0033677374 -10.202585 0 1869400 -10.202585 -10.202585 7.5356498e-07 -0.0005163553 4.5160794e-05 0.0004734552 -10.202585 0 1869500 -10.202585 -10.202585 -0.00073967434 -0.0015941041 0.00055468831 -0.0011796072 -10.202585 0 1869600 -10.202585 -10.202585 8.8685128e-05 8.5989171e-05 4.1171283e-05 0.00013889493 -10.202585 0 1869700 -10.202585 -10.202585 -3.7140133e-06 -2.8197384e-06 -4.7501419e-06 -3.5721596e-06 -10.202585 0 1869727 -10.202585 -10.202585 1.7624483e-07 -1.6014171e-06 1.4710422e-06 6.5910933e-07 -10.202585 0 Loop time of 15.7477 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2023310534 -10.2025849068 -10.2025849068 Force two-norm initial, final = 0.0666294 1.30429e-08 Force max component initial, final = 0.0651644 4.20459e-09 Final line search alpha, max atom move = 0.5 2.10229e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 97.74 Neigh | 0.025411 | 0.025411 | 0.025411 | 0.0 | 0.16 Comm | 0.086189 | 0.086189 | 0.086189 | 0.0 | 0.55 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.2435 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138682 ave 138682 max 138682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138682 Ave neighs/atom = 1195.53 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 : 1869727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869727 -10.199779 -10.199779 5.862699 -1.5433115 0.061158903 19.07025 -10.199779 0 1869800 -10.19993 -10.19993 -0.026959623 -0.57177455 0.28433299 0.20656269 -10.19993 0 1869900 -10.199932 -10.199932 0.0097282405 -0.0095475864 0.0088450993 0.029887209 -10.199932 0 1870000 -10.199932 -10.199932 0.0063567916 0.0077930726 -0.0013577891 0.012635091 -10.199932 0 1870100 -10.199932 -10.199932 -0.0023762749 -0.005777368 0.0032328944 -0.0045843511 -10.199932 0 1870200 -10.199932 -10.199932 -0.00089384901 0.00035652752 -0.0017922841 -0.0012457904 -10.199932 0 1870300 -10.199932 -10.199932 -0.00014448226 -0.00076793488 0.00017870304 0.00015578505 -10.199932 0 1870400 -10.199932 -10.199932 -0.0001515608 -4.0865528e-05 -0.00015582038 -0.00025799651 -10.199932 0 1870500 -10.199932 -10.199932 0.0003894447 0.00049722577 0.00045958351 0.00021152482 -10.199932 0 1870600 -10.199932 -10.199932 -5.4725971e-06 -1.2830799e-05 -4.7902804e-07 -3.1079641e-06 -10.199932 0 1870700 -10.199932 -10.199932 1.9246705e-06 6.9553438e-06 -2.8413876e-06 1.6600552e-06 -10.199932 0 1870791 -10.199932 -10.199932 9.4248597e-10 2.6294112e-08 2.4512858e-08 -4.7979512e-08 -10.199932 0 Loop time of 15.9276 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.199778879 -10.1999322131 -10.1999322131 Force two-norm initial, final = 0.0512284 2.33052e-10 Force max component initial, final = 0.0500683 1.25969e-10 Final line search alpha, max atom move = 0.5 6.29846e-11 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 97.75 Neigh | 0.025377 | 0.025377 | 0.025377 | 0.0 | 0.16 Comm | 0.086849 | 0.086849 | 0.086849 | 0.0 | 0.55 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.2446 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138745 ave 138745 max 138745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138745 Ave neighs/atom = 1196.08 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 : 1870791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870791 -10.197948 -10.197948 4.183185 -1.1556845 0.058388824 13.646851 -10.197948 0 1870800 -10.198001 -10.198001 2.7902003 1.9257568 -0.057495186 6.5023392 -10.198001 0 1870900 -10.198027 -10.198027 0.1515858 -0.092267163 0.38158091 0.16544365 -10.198027 0 1871000 -10.198028 -10.198028 0.16276098 0.2736046 -0.047665923 0.26234427 -10.198028 0 1871100 -10.198028 -10.198028 0.033903943 -0.020637127 0.15315209 -0.030803136 -10.198028 0 1871200 -10.198028 -10.198028 0.0051798681 -0.011655287 9.4406711e-05 0.027100485 -10.198028 0 1871300 -10.198028 -10.198028 0.0021779901 0.018248439 0.0090545129 -0.020768981 -10.198028 0 1871400 -10.198028 -10.198028 -0.0031679876 -0.0237774 -0.012120997 0.026394434 -10.198028 0 1871500 -10.198028 -10.198028 -0.0023847875 -0.0075574229 0.0081250067 -0.0077219461 -10.198028 0 1871600 -10.198028 -10.198028 -0.0022590069 -0.010459767 -0.0022083633 0.0058911094 -10.198028 0 1871700 -10.198028 -10.198028 -4.6411087e-05 0.0029358791 0.0016435651 -0.0047186774 -10.198028 0 1871800 -10.198028 -10.198028 0.0019860254 0.0021730348 0.0012413673 0.0025436742 -10.198028 0 1871900 -10.198028 -10.198028 -1.637697e-06 -2.2266472e-05 -1.0383743e-05 2.7737124e-05 -10.198028 0 1872000 -10.198028 -10.198028 2.0829815e-05 3.0430206e-05 1.2351127e-05 1.9708113e-05 -10.198028 0 1872100 -10.198028 -10.198028 7.0615732e-07 3.6985478e-08 1.0705776e-06 1.0109089e-06 -10.198028 0 1872200 -10.198028 -10.198028 -2.3873489e-07 -2.4151894e-07 -2.3771707e-07 -2.3696866e-07 -10.198028 0 1872214 -10.198028 -10.198028 2.0922237e-09 1.4713596e-08 -1.176741e-08 3.3304854e-09 -10.198028 0 Loop time of 21.1997 on 1 procs for 1423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1979482317 -10.1980284804 -10.1980284804 Force two-norm initial, final = 0.0366765 1.63456e-10 Force max component initial, final = 0.0358387 3.93963e-11 Final line search alpha, max atom move = 0.5 1.96981e-11 Iterations, force evaluations = 1423 2841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.742 | 20.742 | 20.742 | 0.0 | 97.84 Neigh | 0.014465 | 0.014465 | 0.014465 | 0.0 | 0.07 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.54 Output | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.3268 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138777 ave 138777 max 138777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138777 Ave neighs/atom = 1196.35 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872214 -10.196812 -10.196812 2.5918449 -0.72971228 0.044058059 8.461189 -10.196812 0 1872300 -10.196842 -10.196842 -0.096217916 0.13108129 -0.087953561 -0.33178148 -10.196842 0 1872400 -10.196843 -10.196843 -0.074532502 -0.14691945 0.1577243 -0.23440236 -10.196843 0 1872500 -10.196843 -10.196843 0.015410744 -0.0096402985 0.084841931 -0.028969401 -10.196843 0 1872600 -10.196843 -10.196843 -0.0074538936 -0.0029144888 -0.0050982952 -0.014348897 -10.196843 0 1872700 -10.196843 -10.196843 -0.0018191385 0.0017833929 -0.0039954059 -0.0032454025 -10.196843 0 1872800 -10.196843 -10.196843 0.00063055078 0.00066756958 0.00058007989 0.00064400287 -10.196843 0 1872900 -10.196843 -10.196843 2.0156381e-05 -0.00017936344 5.728757e-05 0.00018254501 -10.196843 0 1873000 -10.196843 -10.196843 -1.0366278e-05 -2.7098271e-06 -2.2324581e-05 -6.0644256e-06 -10.196843 0 1873100 -10.196843 -10.196843 -1.8189732e-07 1.9496056e-07 2.6642258e-07 -1.0070751e-06 -10.196843 0 1873196 -10.196843 -10.196843 1.9414516e-07 1.9971766e-07 3.3054777e-07 5.217004e-08 -10.196843 0 Loop time of 14.6216 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1968115553 -10.1968433521 -10.1968433521 Force two-norm initial, final = 0.0227495 1.07448e-09 Force max component initial, final = 0.0222246 8.68328e-10 Final line search alpha, max atom move = 1 8.68328e-10 Iterations, force evaluations = 982 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.304 | 14.304 | 14.304 | 0.0 | 97.83 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.07 Comm | 0.079832 | 0.079832 | 0.079832 | 0.0 | 0.55 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.2258 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138791 ave 138791 max 138791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138791 Ave neighs/atom = 1196.47 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 : 1873196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873196 -10.196351 -10.196351 1.0565455 -0.30623441 0.032367316 3.4435036 -10.196351 0 1873200 -10.196352 -10.196352 -1.9937688 -3.3457391 -3.7897439 1.1541766 -10.196352 0 1873300 -10.196357 -10.196357 0.067107245 0.066143458 0.027489511 0.10768877 -10.196357 0 1873400 -10.196357 -10.196357 0.01168176 -0.013232772 0.01240045 0.035877603 -10.196357 0 1873500 -10.196357 -10.196357 0.0002153146 0.0002486728 -0.00068778383 0.0010850548 -10.196357 0 1873550 -10.196357 -10.196357 1.0788188e-05 0.00011594698 -3.2720299e-05 -5.0862122e-05 -10.196357 0 Loop time of 5.27163 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.1963508109 -10.196356854 -10.196356854 Force two-norm initial, final = 0.00928399 4.04677e-07 Force max component initial, final = 0.00904598 3.04605e-07 Final line search alpha, max atom move = 0.5 1.52303e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1533 | 5.1533 | 5.1533 | 0.0 | 97.76 Neigh | 0.0071683 | 0.0071683 | 0.0071683 | 0.0 | 0.14 Comm | 0.02895 | 0.02895 | 0.02895 | 0.0 | 0.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Other | | 0.08175 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 1196.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873550 -10.19656 -10.19656 -0.42341041 0.15456292 -0.032889434 -1.3919047 -10.19656 0 1873600 -10.196561 -10.196561 0.030049427 -0.034374028 0.016589697 0.10793261 -10.196561 0 1873700 -10.196561 -10.196561 0.012597855 0.048167991 -0.049698293 0.039323867 -10.196561 0 1873800 -10.196561 -10.196561 0.00046483405 0.0046643192 -0.00084399939 -0.0024258177 -10.196561 0 1873897 -10.196561 -10.196561 -3.6067624e-05 -0.00030330221 0.00016531713 2.9782213e-05 -10.196561 0 Loop time of 5.17237 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1965595691 -10.1965612929 -10.1965612929 Force two-norm initial, final = 0.00381789 1.26192e-06 Force max component initial, final = 0.00365667 7.96787e-07 Final line search alpha, max atom move = 1 7.96787e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0643 | 5.0643 | 5.0643 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027725 | 0.027725 | 0.027725 | 0.0 | 0.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Other | | 0.07999 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138809 ave 138809 max 138809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138809 Ave neighs/atom = 1196.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873897 -10.197442 -10.197442 -1.8725874 0.57407975 -0.042004467 -6.1498374 -10.197442 0 1873900 -10.197443 -10.197443 1.1955827 -1.1494067 0.10582566 4.630329 -10.197443 0 1874000 -10.19746 -10.19746 0.018071487 0.0088336446 -0.010688936 0.056069754 -10.19746 0 1874100 -10.19746 -10.19746 0.0085648013 -0.0043127793 0.021739899 0.0082672843 -10.19746 0 1874200 -10.19746 -10.19746 0.0045471612 0.009898745 0.0071396229 -0.0033968843 -10.19746 0 1874300 -10.19746 -10.19746 0.0002050446 0.0003882876 0.0012496397 -0.0010227935 -10.19746 0 1874400 -10.19746 -10.19746 -0.00017236666 -0.00020763921 -0.00037485267 6.53919e-05 -10.19746 0 1874500 -10.19746 -10.19746 2.5291552e-05 1.2561303e-05 1.0994145e-05 5.2319208e-05 -10.19746 0 1874556 -10.19746 -10.19746 -1.5732959e-06 -1.2280509e-06 -1.8243063e-06 -1.6675304e-06 -10.19746 0 Loop time of 9.81839 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.1974418923 -10.1974600255 -10.1974600255 Force two-norm initial, final = 0.0165517 7.86485e-09 Force max component initial, final = 0.0161559 4.79214e-09 Final line search alpha, max atom move = 1 4.79214e-09 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6046 | 9.6046 | 9.6046 | 0.0 | 97.82 Neigh | 0.0072389 | 0.0072389 | 0.0072389 | 0.0 | 0.07 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.55 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.01 Other | | 0.152 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138776 ave 138776 max 138776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138776 Ave neighs/atom = 1196.34 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874556 -10.199012 -10.199012 -3.3426416 0.9099119 -0.10566505 -10.832172 -10.199012 0 1874600 -10.199062 -10.199062 -0.22374707 -0.54131157 0.21155871 -0.34148833 -10.199062 0 1874700 -10.199067 -10.199067 -0.072069634 -0.23366306 -0.12834312 0.14579728 -10.199067 0 1874800 -10.199068 -10.199068 0.00035829954 -0.015000476 -0.034574705 0.05065008 -10.199068 0 1874900 -10.199068 -10.199068 0.029393053 -0.0064806699 0.014506464 0.080153363 -10.199068 0 1875000 -10.199068 -10.199068 -0.0074969966 0.01003078 -0.014958002 -0.017563767 -10.199068 0 1875100 -10.199068 -10.199068 0.0034604838 0.0095772835 -0.0098796203 0.010683788 -10.199068 0 1875200 -10.199068 -10.199068 0.0047882543 0.0011691287 0.0068222093 0.006373425 -10.199068 0 1875300 -10.199068 -10.199068 -0.00052675598 -0.0006483615 0.00022532544 -0.0011572319 -10.199068 0 1875383 -10.199068 -10.199068 0.00042645604 -0.0015361309 0.0015446468 0.0012708522 -10.199068 0 Loop time of 12.3375 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.199012288 -10.1990675749 -10.1990675749 Force two-norm initial, final = 0.02911 6.92908e-06 Force max component initial, final = 0.028454 4.0569e-06 Final line search alpha, max atom move = 1 4.0569e-06 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.068 | 12.068 | 12.068 | 0.0 | 97.81 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.09 Comm | 0.066813 | 0.066813 | 0.066813 | 0.0 | 0.54 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.01 Other | | 0.1912 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138881 ave 138881 max 138881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138881 Ave neighs/atom = 1197.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875383 -10.201297 -10.201297 -4.7272045 1.2817308 -0.10617121 -15.357173 -10.201297 0 1875400 -10.201395 -10.201395 -0.53657409 -0.74226596 0.41180072 -1.279257 -10.201395 0 1875500 -10.20141 -10.20141 0.11769119 0.1153524 0.14899564 0.088725516 -10.20141 0 1875600 -10.20141 -10.20141 -0.074927 -0.089265337 -0.04029824 -0.095217422 -10.20141 0 1875700 -10.20141 -10.20141 -0.0042617087 -0.055241521 -0.023090585 0.06554698 -10.20141 0 1875800 -10.20141 -10.20141 0.0029057751 0.0031254658 0.0019060973 0.0036857621 -10.20141 0 1875900 -10.20141 -10.20141 0.0045845099 -0.00063755001 0.003950876 0.010440204 -10.20141 0 1876000 -10.20141 -10.20141 7.1002724e-05 3.8797318e-05 -8.5256645e-06 0.00018273652 -10.20141 0 1876100 -10.20141 -10.20141 -3.1475107e-05 -5.0957282e-05 -9.8330986e-06 -3.3634939e-05 -10.20141 0 1876104 -10.20141 -10.20141 3.2221593e-08 7.3199871e-06 5.1895096e-06 -1.2412832e-05 -10.20141 0 Loop time of 10.7201 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2012971946 -10.2014104159 -10.2014104159 Force two-norm initial, final = 0.0412671 4.30798e-08 Force max component initial, final = 0.0403337 3.26006e-08 Final line search alpha, max atom move = 0.5 1.63003e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 97.73 Neigh | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.17 Comm | 0.058812 | 0.058812 | 0.058812 | 0.0 | 0.55 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Other | | 0.1658 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138870 ave 138870 max 138870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138870 Ave neighs/atom = 1197.16 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 : 1876104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876104 -10.204332 -10.204332 -6.164388 1.4921239 -0.088417556 -19.89687 -10.204332 0 1876200 -10.204525 -10.204525 -0.064071657 -0.25458094 -0.024534754 0.086900719 -10.204525 0 1876300 -10.204525 -10.204525 -0.010524523 -0.018810541 0.0032923296 -0.016055357 -10.204525 0 1876400 -10.204525 -10.204525 0.001449304 0.0019704793 0.0011829581 0.0011944747 -10.204525 0 1876500 -10.204525 -10.204525 0.0012126925 0.0024871774 0.0020043593 -0.00085345924 -10.204525 0 1876538 -10.204525 -10.204525 0.00053374622 0.00051507083 0.00059016844 0.00049599938 -10.204525 0 Loop time of 6.48315 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2043321781 -10.2045252516 -10.2045252516 Force two-norm initial, final = 0.0534244 2.55139e-06 Force max component initial, final = 0.0522445 1.54922e-06 Final line search alpha, max atom move = 1 1.54922e-06 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.321 | 6.321 | 6.321 | 0.0 | 97.50 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 0.39 Comm | 0.036468 | 0.036468 | 0.036468 | 0.0 | 0.56 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Other | | 0.09988 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138880 ave 138880 max 138880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138880 Ave neighs/atom = 1197.24 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 : 1876538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876538 -10.208161 -10.208161 -7.6543668 1.5489074 -0.0819811 -24.430027 -10.208161 0 1876600 -10.208453 -10.208453 0.17989259 0.19172027 0.13288288 0.21507462 -10.208453 0 1876700 -10.208457 -10.208457 -0.032291096 -0.094582852 -0.035486376 0.033195939 -10.208457 0 1876800 -10.208457 -10.208457 -0.017268404 0.001221963 -0.03406897 -0.018958207 -10.208457 0 1876900 -10.208457 -10.208457 -0.00011264684 0.00026183914 0.00054864886 -0.0011484285 -10.208457 0 1877000 -10.208457 -10.208457 -0.00090463757 -0.000883375 -0.0013572342 -0.00047330351 -10.208457 0 1877100 -10.208457 -10.208457 -0.00046349158 -0.00096913138 -5.0985384e-05 -0.00037035797 -10.208457 0 1877148 -10.208457 -10.208457 -0.0010175072 -0.0012155906 -0.00049917555 -0.0013377553 -10.208457 0 Loop time of 9.11012 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 = -10.2081609734 -10.2084567612 -10.2084567612 Force two-norm initial, final = 0.0655357 4.94164e-06 Force max component initial, final = 0.0641281 3.51155e-06 Final line search alpha, max atom move = 1 3.51155e-06 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8881 | 8.8881 | 8.8881 | 0.0 | 97.56 Neigh | 0.028943 | 0.028943 | 0.028943 | 0.0 | 0.32 Comm | 0.050677 | 0.050677 | 0.050677 | 0.0 | 0.56 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.01 Other | | 0.1416 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139023 ave 139023 max 139023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139023 Ave neighs/atom = 1198.47 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 : 1877148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877148 -10.212832 -10.212832 -9.0874003 1.5511184 -0.041909329 -28.77141 -10.212832 0 1877200 -10.213242 -10.213242 -0.13984629 -0.09580275 -0.092638703 -0.2310974 -10.213242 0 1877300 -10.213252 -10.213252 -0.18781323 0.017015422 -0.21033611 -0.37011901 -10.213252 0 1877400 -10.213252 -10.213252 -0.10096071 -0.013186827 -0.086593467 -0.20310182 -10.213252 0 1877500 -10.213253 -10.213253 -0.0013726849 -0.00091854981 -0.0024096538 -0.00078985117 -10.213253 0 1877600 -10.213253 -10.213253 0.0020120778 -2.2640107e-05 0.0014952277 0.0045636457 -10.213253 0 1877700 -10.213253 -10.213253 0.0026544554 0.0039273353 0.0026840166 0.0013520145 -10.213253 0 1877800 -10.213253 -10.213253 4.9378055e-05 0.00028090017 0.00018746828 -0.00032023428 -10.213253 0 1877811 -10.213253 -10.213253 0.00014987966 0.0004092466 0.00020919674 -0.00016880436 -10.213253 0 Loop time of 9.90573 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2128318247 -10.2132525308 -10.2132525308 Force two-norm initial, final = 0.0771427 1.36448e-06 Force max component initial, final = 0.0754958 1.07333e-06 Final line search alpha, max atom move = 1 1.07333e-06 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6635 | 9.6635 | 9.6635 | 0.0 | 97.56 Neigh | 0.032799 | 0.032799 | 0.032799 | 0.0 | 0.33 Comm | 0.055341 | 0.055341 | 0.055341 | 0.0 | 0.56 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.01 Other | | 0.1533 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138774 ave 138774 max 138774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138774 Ave neighs/atom = 1196.33 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 : 1877811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877811 -10.218388 -10.218388 -10.593756 1.2597659 0.014192116 -33.055226 -10.218388 0 1877900 -10.21895 -10.21895 -0.48993365 -0.50942101 -0.2896854 -0.67069454 -10.21895 0 1878000 -10.218954 -10.218954 0.010454686 -0.010598705 0.17829264 -0.13632987 -10.218954 0 1878100 -10.218954 -10.218954 0.15101407 0.21189349 0.11275412 0.1283946 -10.218954 0 1878200 -10.218954 -10.218954 -0.033395274 -0.022141183 -0.050261892 -0.027782748 -10.218954 0 1878300 -10.218954 -10.218954 -0.00072889224 -0.019370832 -0.025788687 0.042972842 -10.218954 0 1878400 -10.218954 -10.218954 0.001042739 -0.0029336419 0.0025322757 0.0035295833 -10.218954 0 1878500 -10.218954 -10.218954 0.0075596386 0.010565263 0.0032754545 0.0088381985 -10.218954 0 1878600 -10.218954 -10.218954 0.0003849503 0.00042995578 0.0014033697 -0.00067847464 -10.218954 0 1878700 -10.218954 -10.218954 0.00010329206 -0.000197455 -5.3154345e-05 0.00056048554 -10.218954 0 1878800 -10.218954 -10.218954 6.171316e-05 0.00041665868 -1.748468e-05 -0.00021403452 -10.218954 0 1878868 -10.218954 -10.218954 -5.9658786e-08 2.3386532e-06 3.51071e-06 -6.0283396e-06 -10.218954 0 Loop time of 15.778 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2183876348 -10.2189542299 -10.2189542299 Force two-norm initial, final = 0.0885594 3.18791e-07 Force max component initial, final = 0.0866981 8.71398e-08 Final line search alpha, max atom move = 0.5 4.35699e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.398 | 15.398 | 15.398 | 0.0 | 97.59 Neigh | 0.047097 | 0.047097 | 0.047097 | 0.0 | 0.30 Comm | 0.087682 | 0.087682 | 0.087682 | 0.0 | 0.56 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.01 Other | | 0.2435 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138872 ave 138872 max 138872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138872 Ave neighs/atom = 1197.17 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 : 1878868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878868 -10.224853 -10.224853 -12.020825 0.78096984 0.18126534 -37.02471 -10.224853 0 1878900 -10.22552 -10.22552 -0.67875931 0.40830689 -0.77060846 -1.6739764 -10.22552 0 1879000 -10.225577 -10.225577 -0.19744497 0.5413272 -1.3878814 0.25421928 -10.225577 0 1879100 -10.225579 -10.225579 -0.077049948 -0.19731486 0.041107176 -0.074942163 -10.225579 0 1879200 -10.225579 -10.225579 -0.054538674 -0.043677547 -0.057409147 -0.062529328 -10.225579 0 1879300 -10.225579 -10.225579 0.050877501 0.071510337 0.066788425 0.014333739 -10.225579 0 1879400 -10.225579 -10.225579 0.017052196 0.029133801 0.032680385 -0.010657599 -10.225579 0 1879500 -10.225579 -10.225579 0.020707174 0.016838014 0.014839842 0.030443664 -10.225579 0 1879600 -10.225579 -10.225579 0.0079169094 -0.0069446775 0.021221613 0.0094737929 -10.225579 0 1879700 -10.225579 -10.225579 -0.00020251275 -0.0001367287 -0.00019854574 -0.0002722638 -10.225579 0 1879800 -10.225579 -10.225579 6.9201598e-05 3.745555e-05 0.00011157297 5.857627e-05 -10.225579 0 1879900 -10.225579 -10.225579 1.2630213e-06 2.6571719e-06 3.1076994e-06 -1.9758074e-06 -10.225579 0 1879925 -10.225579 -10.225579 -1.5955166e-09 -1.5999437e-09 1.5342167e-09 -4.7208227e-09 -10.225579 0 Loop time of 15.8148 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2248525822 -10.2255794717 -10.2255794717 Force two-norm initial, final = 0.0991432 5.74714e-10 Force max component initial, final = 0.0970601 1.41498e-10 Final line search alpha, max atom move = 0.5 7.0749e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.416 | 15.416 | 15.416 | 0.0 | 97.48 Neigh | 0.064667 | 0.064667 | 0.064667 | 0.0 | 0.41 Comm | 0.089088 | 0.089088 | 0.089088 | 0.0 | 0.56 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.2437 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 1196.86 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 : 1879925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879925 -10.232203 -10.232203 -13.28502 -0.026363206 0.49140312 -40.3201 -10.232203 0 1880000 -10.233077 -10.233077 0.10847001 0.16428235 0.052630094 0.10849759 -10.233077 0 1880100 -10.23309 -10.23309 0.16072352 0.37594422 0.12762927 -0.02140293 -10.23309 0 1880200 -10.23309 -10.23309 -0.0082854974 -0.0031968353 -0.0098627353 -0.011796922 -10.23309 0 1880300 -10.23309 -10.23309 0.0010204674 0.00048083331 0.0019825198 0.00059804902 -10.23309 0 1880400 -10.23309 -10.23309 0.00049024596 0.00017498943 -0.00024726133 0.0015430098 -10.23309 0 1880442 -10.23309 -10.23309 0.0004231701 -0.00014248297 0.00082816185 0.00058383143 -10.23309 0 Loop time of 7.75892 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.232203305 -10.2330897144 -10.2330897144 Force two-norm initial, final = 0.107962 2.8233e-06 Force max component initial, final = 0.105639 2.16861e-06 Final line search alpha, max atom move = 1 2.16861e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5369 | 7.5369 | 7.5369 | 0.0 | 97.14 Neigh | 0.057496 | 0.057496 | 0.057496 | 0.0 | 0.74 Comm | 0.045086 | 0.045086 | 0.045086 | 0.0 | 0.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.01 Other | | 0.1188 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138974 ave 138974 max 138974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138974 Ave neighs/atom = 1198.05 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 : 1880442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880442 -10.240325 -10.240325 -14.3254 -1.2715684 0.98280315 -42.687436 -10.240325 0 1880500 -10.241312 -10.241312 -0.26343123 0.67750082 -1.9580365 0.49024197 -10.241312 0 1880600 -10.24134 -10.24134 0.041693126 -0.07377719 -0.12109286 0.31994942 -10.24134 0 1880700 -10.241342 -10.241342 0.059817532 -0.34094019 0.068914998 0.45147778 -10.241342 0 1880800 -10.241343 -10.241343 0.081187133 -0.45796253 0.36685056 0.33467338 -10.241343 0 1880900 -10.241343 -10.241343 -0.016305984 -0.0036677985 -0.019475047 -0.025775107 -10.241343 0 1881000 -10.241343 -10.241343 0.0023536767 0.0035208697 0.00064830358 0.0028918566 -10.241343 0 1881100 -10.241343 -10.241343 -0.00037806119 -0.00033795101 -0.00046787205 -0.0003283605 -10.241343 0 1881143 -10.241343 -10.241343 -3.7823029e-05 -7.2340679e-05 1.4666611e-05 -5.5795021e-05 -10.241343 0 Loop time of 10.5569 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2403251986 -10.2413433845 -10.2413433845 Force two-norm initial, final = 0.114378 2.74121e-07 Force max component initial, final = 0.111773 1.89275e-07 Final line search alpha, max atom move = 1 1.89275e-07 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 96.91 Neigh | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.96 Comm | 0.062297 | 0.062297 | 0.062297 | 0.0 | 0.59 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.01 Other | | 0.1616 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139051 ave 139051 max 139051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139051 Ave neighs/atom = 1198.72 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 : 1881143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881143 -10.248942 -10.248942 -14.816363 -2.9073688 1.7803374 -43.322058 -10.248942 0 1881200 -10.249974 -10.249974 -1.6264379 -1.5364843 -2.135262 -1.2075675 -10.249974 0 1881300 -10.250015 -10.250015 -0.031104804 -0.016114344 -0.084302701 0.0071026339 -10.250015 0 1881400 -10.250016 -10.250016 -0.051037952 -0.015431413 -0.095417704 -0.042264738 -10.250016 0 1881500 -10.250016 -10.250016 0.0025545762 0.0058846805 0.0049898738 -0.0032108256 -10.250016 0 1881600 -10.250016 -10.250016 0.0077989563 0.0055853684 0.010801216 0.0070102845 -10.250016 0 1881700 -10.250016 -10.250016 -0.00022697767 -0.00038218704 -0.0012186169 0.00091987088 -10.250016 0 1881800 -10.250016 -10.250016 -4.1413323e-06 1.0469903e-05 -3.9356926e-06 -1.8958207e-05 -10.250016 0 1881857 -10.250016 -10.250016 -1.3115048e-07 -2.0078723e-07 -1.7186653e-08 -1.7547756e-07 -10.250016 0 Loop time of 10.7187 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2489416364 -10.2500157658 -10.2500157658 Force two-norm initial, final = 0.116363 8.70946e-09 Force max component initial, final = 0.113363 1.83553e-09 Final line search alpha, max atom move = 0.5 9.17766e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.35 Neigh | 0.057928 | 0.057928 | 0.057928 | 0.0 | 0.54 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 0.57 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.01 Other | | 0.1639 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139171 ave 139171 max 139171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139171 Ave neighs/atom = 1199.75 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 : 1881857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881857 -10.257526 -10.257526 -14.49403 -5.0115051 2.9876921 -41.458276 -10.257526 0 1881900 -10.258455 -10.258455 -3.9914392 6.8516218 -4.2353728 -14.590567 -10.258455 0 1882000 -10.258525 -10.258525 -0.15097244 -0.080509799 -0.065175006 -0.3072325 -10.258525 0 1882100 -10.258526 -10.258526 -0.17983046 -0.17044 -0.16233127 -0.20672012 -10.258526 0 1882200 -10.258526 -10.258526 -0.0074133358 -0.017280944 -0.016341586 0.011382523 -10.258526 0 1882300 -10.258526 -10.258526 -0.00043890329 -0.00047240207 2.6315649e-05 -0.00087062344 -10.258526 0 Loop time of 6.66406 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2575262409 -10.258525689 -10.258525689 Force two-norm initial, final = 0.112089 2.8123e-06 Force max component initial, final = 0.108417 2.27702e-06 Final line search alpha, max atom move = 1 2.27702e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4692 | 6.4692 | 6.4692 | 0.0 | 97.08 Neigh | 0.053853 | 0.053853 | 0.053853 | 0.0 | 0.81 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.58 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Other | | 0.1017 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139378 Ave neighs/atom = 1201.53 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 : 1882300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882300 -10.265253 -10.265253 -12.794139 -7.2180084 4.7398916 -35.904301 -10.265253 0 1882400 -10.266002 -10.266002 1.6284097 0.75759642 1.5355823 2.5920504 -10.266002 0 1882500 -10.266011 -10.266011 -0.25090577 -0.042537543 -0.17640349 -0.53377627 -10.266011 0 1882600 -10.266012 -10.266012 0.046820604 -0.14501227 -0.05745989 0.34293397 -10.266012 0 1882700 -10.266013 -10.266013 0.0085913872 -0.0087964343 -0.074275486 0.10884608 -10.266013 0 1882800 -10.266013 -10.266013 -0.02566997 -0.018628 -0.032385992 -0.025995918 -10.266013 0 1882900 -10.266013 -10.266013 -0.0019374256 0.0060715705 0.0020279759 -0.013911823 -10.266013 0 1883000 -10.266013 -10.266013 0.0018572756 0.0011612618 0.0027630684 0.0016474967 -10.266013 0 1883036 -10.266013 -10.266013 -8.3610299e-07 -1.8476672e-05 1.2835048e-05 3.1333145e-06 -10.266013 0 Loop time of 11.0839 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2652532802 -10.26601322 -10.26601322 Force two-norm initial, final = 0.0988185 5.56102e-07 Force max component initial, final = 0.0938382 1.1475e-07 Final line search alpha, max atom move = 0.5 5.73752e-08 Iterations, force evaluations = 736 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 97.36 Neigh | 0.061154 | 0.061154 | 0.061154 | 0.0 | 0.55 Comm | 0.062256 | 0.062256 | 0.062256 | 0.0 | 0.56 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1686 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 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 : 1883036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883036 -10.271098 -10.271098 -9.6066858 -9.3310389 6.9147831 -26.403802 -10.271098 0 1883100 -10.271502 -10.271502 0.0022911069 0.41862068 0.1954493 -0.60719666 -10.271502 0 1883200 -10.271509 -10.271509 0.20394817 0.14092995 0.43164661 0.039267943 -10.271509 0 1883300 -10.27151 -10.27151 -0.03011751 -0.21591886 0.031747103 0.093819231 -10.27151 0 1883400 -10.271512 -10.271512 0.0011659561 -0.10991888 0.18308964 -0.06967289 -10.271512 0 1883500 -10.271513 -10.271513 -6.8699294e-05 -0.024292503 -0.007544597 0.031631002 -10.271513 0 1883600 -10.271513 -10.271513 -0.010822174 0.0065672413 0.032674723 -0.071708487 -10.271513 0 1883700 -10.271513 -10.271513 -0.0036587574 -0.0042891901 0.0032241524 -0.0099112344 -10.271513 0 1883800 -10.271513 -10.271513 -0.0012492729 -0.00089787512 -0.00053127813 -0.0023186654 -10.271513 0 1883900 -10.271513 -10.271513 -8.9431293e-05 -0.00020284983 -0.00055274426 0.00048730022 -10.271513 0 1884000 -10.271513 -10.271513 1.2125015e-05 2.0753288e-05 2.3793622e-05 -8.171864e-06 -10.271513 0 1884093 -10.271513 -10.271513 1.8847001e-09 5.8574875e-08 -6.8210044e-08 1.5289269e-08 -10.271513 0 Loop time of 15.8803 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2710980756 -10.2715126169 -10.2715126169 Force two-norm initial, final = 0.0770136 5.57025e-09 Force max component initial, final = 0.0689745 1.0916e-09 Final line search alpha, max atom move = 0.5 5.458e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 97.69 Neigh | 0.035837 | 0.035837 | 0.035837 | 0.0 | 0.23 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 0.55 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.2422 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139471 ave 139471 max 139471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139471 Ave neighs/atom = 1202.34 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 : 1884093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884093 -10.274222 -10.274222 -5.0788164 -10.681926 9.205248 -13.759771 -10.274222 0 1884100 -10.274306 -10.274306 -0.22860698 0.4804931 -0.574861 -0.59145306 -10.274306 0 1884200 -10.274337 -10.274337 -0.3610591 -0.75966193 -0.6257144 0.30219903 -10.274337 0 1884300 -10.274343 -10.274343 -0.25529084 -0.43473134 0.10367834 -0.43481952 -10.274343 0 1884400 -10.274344 -10.274344 0.12666687 -0.011221949 0.18006205 0.21116051 -10.274344 0 1884500 -10.274344 -10.274344 -0.027467566 -0.0012435216 0.041285357 -0.12244453 -10.274344 0 1884600 -10.274344 -10.274344 -0.020463831 -0.04113719 -0.037614551 0.017360247 -10.274344 0 1884700 -10.274344 -10.274344 -0.0032936023 0.008099661 -0.017000899 -0.00097956871 -10.274344 0 1884800 -10.274344 -10.274344 -0.033154825 -0.030325991 -0.030940575 -0.038197908 -10.274344 0 1884900 -10.274344 -10.274344 0.0022272046 0.00055704793 0.0011660577 0.0049585083 -10.274344 0 1885000 -10.274344 -10.274344 -0.00040240025 -0.00038031155 -0.00030529438 -0.00052159482 -10.274344 0 1885100 -10.274344 -10.274344 2.2063258e-06 2.404435e-06 2.8255625e-06 1.3889799e-06 -10.274344 0 1885143 -10.274344 -10.274344 9.3504534e-07 6.9660269e-07 5.1458465e-07 1.5939487e-06 -10.274344 0 Loop time of 15.7798 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2742220063 -10.274344319 -10.274344319 Force two-norm initial, final = 0.0521706 4.74667e-09 Force max component initial, final = 0.0359324 4.1627e-09 Final line search alpha, max atom move = 1 4.1627e-09 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 97.64 Neigh | 0.018045 | 0.018045 | 0.018045 | 0.0 | 0.11 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.71 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.01 Other | | 0.2411 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139511 ave 139511 max 139511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139511 Ave neighs/atom = 1202.68 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 : 1885143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885143 -10.274475 -10.274475 -0.24020661 -11.01279 10.957001 -0.66483086 -10.274475 0 1885200 -10.274489 -10.274489 0.25280689 0.18269529 0.2688244 0.30690097 -10.274489 0 1885300 -10.274489 -10.274489 -0.10556045 -0.15042054 -0.037365962 -0.12889486 -10.274489 0 1885400 -10.274489 -10.274489 -0.089809903 -0.18854229 -0.031563902 -0.049323519 -10.274489 0 1885500 -10.274489 -10.274489 -0.076019631 -0.072179667 -0.20188408 0.046004857 -10.274489 0 1885600 -10.27449 -10.27449 0.0025226272 0.0027375644 -0.00399478 0.0088250973 -10.27449 0 1885700 -10.27449 -10.27449 -0.00064876407 0.0011432565 -0.00068806938 -0.0024014793 -10.27449 0 1885752 -10.27449 -10.27449 -0.0010484001 -0.0018808796 0.00068627455 -0.0019505951 -10.27449 0 Loop time of 9.12481 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2744747596 -10.2744895273 -10.2744895273 Force two-norm initial, final = 0.0406564 7.40843e-06 Force max component initial, final = 0.028754 5.09293e-06 Final line search alpha, max atom move = 1 5.09293e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9312 | 8.9312 | 8.9312 | 0.0 | 97.88 Neigh | 0.0035872 | 0.0035872 | 0.0035872 | 0.0 | 0.04 Comm | 0.049168 | 0.049168 | 0.049168 | 0.0 | 0.54 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.01 Other | | 0.1401 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139591 ave 139591 max 139591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139591 Ave neighs/atom = 1203.37 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 11:09:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (6.42277 3.70819 175.608) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5637 7.41638 9.08317 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.08358 -10.08358 342.60391 -27.541494 -27.541494 1082.8947 -10.08358 0 100 -10.237364 -10.237364 -12.238043 -18.695801 -18.188227 0.16989867 -10.237364 0 200 -10.238061 -10.238061 0.36872617 0.42809151 0.31152466 0.36656235 -10.238061 0 300 -10.238262 -10.238262 -0.080418704 -0.37820718 -0.42448153 0.56143259 -10.238262 0 400 -10.238294 -10.238294 0.51785412 0.77839207 0.030417127 0.74475317 -10.238294 0 500 -10.238294 -10.238294 0.025351264 0.011645131 0.033312164 0.031096498 -10.238294 0 600 -10.238295 -10.238295 0.0052571515 0.0071855286 -0.00081957692 0.0094055029 -10.238295 0 700 -10.238295 -10.238295 0.024346856 -0.0092906814 0.045905175 0.036426076 -10.238295 0 800 -10.238295 -10.238295 -0.76303041 -1.1800426 -1.279681 0.17063235 -10.238295 0 900 -10.251022 -10.251022 34.300096 59.790927 4.5892307 38.520131 -10.251022 0 1000 -10.268874 -10.268874 -25.739499 -18.106388 -21.748234 -37.363874 -10.268874 0 1100 -10.270977 -10.270977 -2.9275994 -7.219364 -1.3043321 -0.259102 -10.270977 0 1200 -10.273457 -10.273457 0.2929608 0.21909712 -0.11953423 0.77931952 -10.273457 0 1300 -10.274484 -10.274484 0.80198405 1.9023476 -1.1296411 1.6332456 -10.274484 0 1400 -10.274793 -10.274793 -8.651895 -23.760232 -4.0090313 1.8135779 -10.274793 0 1500 -10.275029 -10.275029 -0.4534846 -0.13740779 -0.65491408 -0.56813195 -10.275029 0 1600 -10.27511 -10.27511 -0.17342142 0.10209032 0.058275548 -0.68063014 -10.27511 0 1700 -10.275209 -10.275209 -0.34712487 -0.80509766 0.31548258 -0.55175954 -10.275209 0 1800 -10.27526 -10.27526 0.039110266 0.11238866 0.0860652 -0.081123061 -10.27526 0 1900 -10.275299 -10.275299 0.20757377 0.77497547 -0.1597676 0.0075134373 -10.275299 0 2000 -10.275306 -10.275306 -0.58287231 -0.60008716 -0.67374769 -0.47478207 -10.275306 0 2100 -10.275321 -10.275321 0.14176108 0.17191153 -0.044634797 0.2980065 -10.275321 0 2200 -10.275322 -10.275322 0.042127452 0.043349516 0.073575714 0.0094571244 -10.275322 0 2300 -10.275322 -10.275322 -0.11275356 -0.045996672 -0.080188016 -0.212076 -10.275322 0 2400 -10.275322 -10.275322 0.0053928161 0.066888477 0.043863168 -0.094573197 -10.275322 0 2500 -10.275322 -10.275322 0.0010032032 0.0036021427 0.0019905735 -0.0025831067 -10.275322 0 2600 -10.275322 -10.275322 0.011076576 0.00083777002 0.010669578 0.021722381 -10.275322 0 2700 -10.275322 -10.275322 -0.002958533 -0.0042794766 -0.0031614446 -0.0014346776 -10.275322 0 2800 -10.275322 -10.275322 -0.00016732787 8.8716838e-05 -3.0884801e-05 -0.00055981564 -10.275322 0 2900 -10.275322 -10.275322 0.00085840526 0.001020852 0.00096100359 0.00059336014 -10.275322 0 3000 -10.275322 -10.275322 -0.00050799972 -4.7807696e-05 -0.00029247235 -0.0011837191 -10.275322 0 3020 -10.275322 -10.275322 9.669162e-06 0.00043789992 0.00023494854 -0.00064384097 -10.275322 0 Loop time of 47.6877 on 1 procs for 3020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.083579766 -10.2753223596 -10.2753223596 Force two-norm initial, final = 2.97877 2.19864e-06 Force max component initial, final = 2.82686 1.68071e-06 Final line search alpha, max atom move = 1 1.68071e-06 Iterations, force evaluations = 3020 6027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.681 | 45.681 | 45.681 | 0.0 | 95.79 Neigh | 1.0504 | 1.0504 | 1.0504 | 0.0 | 2.20 Comm | 0.30878 | 0.30878 | 0.30878 | 0.0 | 0.65 Output | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6465 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 560 Dangerous builds = 346 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3020 -10.082273 -10.082273 341.46003 71.629891 -123.15936 1075.9095 -10.082273 0 3100 -10.232345 -10.232345 -2.0948802 -10.259069 4.8648099 -0.8903819 -10.232345 0 3200 -10.234666 -10.234666 -0.45411063 -1.3919399 0.3965593 -0.36695129 -10.234666 0 3300 -10.235304 -10.235304 1.7009845 0.64213477 5.7820695 -1.3212507 -10.235304 0 3400 -10.25256 -10.25256 2.868866 -30.877928 16.27572 23.208806 -10.25256 0 3500 -10.260073 -10.260073 -40.310621 -59.069941 -64.508683 2.6467606 -10.260073 0 3600 -10.270952 -10.270952 5.8370957 0.52603926 26.762963 -9.7777148 -10.270952 0 3700 -10.273869 -10.273869 0.65843275 -6.2451099 4.2211524 3.9992557 -10.273869 0 3800 -10.274304 -10.274304 -15.04947 -27.1682 -12.579219 -5.4009922 -10.274304 0 3900 -10.274583 -10.274583 -1.7669215 -1.4165146 -5.426206 1.5419559 -10.274583 0 4000 -10.274627 -10.274627 -0.28876442 1.082366 -0.80047398 -1.1481853 -10.274627 0 4100 -10.274693 -10.274693 -0.24692976 -0.2392497 -0.24342814 -0.25811145 -10.274693 0 4200 -10.2747 -10.2747 -0.18840255 0.34239933 -0.30290311 -0.60470388 -10.2747 0 4300 -10.274703 -10.274703 -0.10424574 -0.048310296 -0.036813633 -0.22761328 -10.274703 0 4400 -10.274709 -10.274709 -0.7594405 -0.6897482 -1.1045515 -0.48402182 -10.274709 0 4500 -10.274726 -10.274726 -0.020214276 0.071253321 -0.067011956 -0.064884193 -10.274726 0 4600 -10.274728 -10.274728 0.13272743 0.078423401 0.3997672 -0.08000832 -10.274728 0 4700 -10.274728 -10.274728 0.006809373 0.034234825 -0.036693834 0.022887128 -10.274728 0 4800 -10.274728 -10.274728 0.025338726 -0.022396904 0.059181662 0.039231421 -10.274728 0 4900 -10.274728 -10.274728 -0.0083457068 -0.0086863 -0.035502594 0.019151773 -10.274728 0 5000 -10.274728 -10.274728 0.041344052 0.037370617 0.033974034 0.052687504 -10.274728 0 5100 -10.274728 -10.274728 -0.0010482959 0.0022342367 0.0078591935 -0.013238318 -10.274728 0 5200 -10.274728 -10.274728 0.01072463 0.0035395143 -0.017449675 0.04608405 -10.274728 0 5300 -10.274728 -10.274728 0.0029956623 0.0016322822 0.0019811623 0.0053735422 -10.274728 0 5400 -10.274728 -10.274728 0.0003268826 9.1195196e-05 -5.7411081e-05 0.00094686367 -10.274728 0 5500 -10.274728 -10.274728 -0.00086551658 -0.00063461454 -0.00061778604 -0.0013441492 -10.274728 0 5600 -10.274728 -10.274728 -0.00079521529 -0.00084773731 0.0040756295 -0.005613538 -10.274728 0 5691 -10.274728 -10.274728 -0.0010085849 -0.00088858036 -0.0021109798 -2.6194563e-05 -10.274728 0 Loop time of 41.9588 on 1 procs for 2671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0822733935 -10.2747282556 -10.2747282556 Force two-norm initial, final = 2.97943 6.03707e-06 Force max component initial, final = 2.80897 5.52455e-06 Final line search alpha, max atom move = 1 5.52455e-06 Iterations, force evaluations = 2671 5331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.253 | 40.253 | 40.253 | 0.0 | 95.93 Neigh | 0.8658 | 0.8658 | 0.8658 | 0.0 | 2.06 Comm | 0.2694 | 0.2694 | 0.2694 | 0.0 | 0.64 Output | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5702 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 Neighbor list builds = 468 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5691 -10.274696 -10.274696 0.054027683 -1.8204604 1.8227852 0.15975824 -10.274696 0 5700 -10.274696 -10.274696 -0.064976424 0.03154009 -0.11879038 -0.10767898 -10.274696 0 5800 -10.274696 -10.274696 -0.019973839 -0.026148212 -0.027650794 -0.0061225118 -10.274696 0 5900 -10.274696 -10.274696 -0.016944641 -0.0090069142 -0.012297748 -0.02952926 -10.274696 0 6000 -10.274696 -10.274696 5.3061023e-06 -0.00011435964 0.00047202569 -0.00034174775 -10.274696 0 6046 -10.274696 -10.274696 -1.7549838e-07 -1.2155532e-05 8.1202151e-06 3.5088213e-06 -10.274696 0 Loop time of 5.43254 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.274695799 -10.2746962026 -10.2746962026 Force two-norm initial, final = 0.00674825 1.84598e-07 Force max component initial, final = 0.00475912 3.89595e-08 Final line search alpha, max atom move = 0.5 1.94797e-08 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3291 | 5.3291 | 5.3291 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 0.53 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Other | | 0.07414 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139647 ave 139647 max 139647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139647 Ave neighs/atom = 1203.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6046 -10.274602 -10.274602 0.17800863 -1.78319 1.8458208 0.471395 -10.274602 0 6100 -10.274602 -10.274602 0.0045612098 -0.016642161 0.020200052 0.010125738 -10.274602 0 6200 -10.274602 -10.274602 0.0009806837 -0.0051151521 0.0051597843 0.0028974189 -10.274602 0 6300 -10.274602 -10.274602 -0.00072134675 -0.0045402531 0.0014047852 0.00097142772 -10.274602 0 6400 -10.274602 -10.274602 -1.3981476e-06 -2.0868896e-05 -1.7523812e-05 3.4198265e-05 -10.274602 0 6401 -10.274602 -10.274602 -1.3981476e-06 -2.0868896e-05 -1.7523812e-05 3.4198265e-05 -10.274602 0 Loop time of 5.47651 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2746016608 -10.2746021431 -10.2746021431 Force two-norm initial, final = 0.00682653 3.55109e-07 Force max component initial, final = 0.00481926 8.92881e-08 Final line search alpha, max atom move = 0.5 4.46441e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3723 | 5.3723 | 5.3723 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 0.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.07469 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139631 ave 139631 max 139631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139631 Ave neighs/atom = 1203.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6401 -10.274449 -10.274449 0.30424155 -1.7456373 1.8668926 0.79146939 -10.274449 0 6500 -10.27445 -10.27445 -0.0025815369 0.006866112 -0.0012664778 -0.013344245 -10.27445 0 6600 -10.27445 -10.27445 0.011257557 0.01592406 0.013372878 0.0044757318 -10.27445 0 6700 -10.27445 -10.27445 -0.013929827 -0.021167875 -0.0020900064 -0.0185316 -10.27445 0 6800 -10.27445 -10.27445 0.00071174307 0.00066357392 0.00018900062 0.0012826547 -10.27445 0 6900 -10.27445 -10.27445 -7.1047541e-05 -0.00032543802 0.00060776208 -0.00049546668 -10.27445 0 7000 -10.27445 -10.27445 -0.00012769624 -0.00021538251 -0.00030009032 0.00013238412 -10.27445 0 7100 -10.27445 -10.27445 9.871588e-05 0.00016240802 5.8770716e-05 7.4968901e-05 -10.27445 0 7107 -10.27445 -10.27445 -2.4322058e-07 -2.358677e-07 -1.5422677e-07 -3.3956727e-07 -10.27445 0 Loop time of 10.8539 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2744489769 -10.274449635 -10.274449635 Force two-norm initial, final = 0.00700784 3.86609e-08 Force max component initial, final = 0.0048743 8.99735e-09 Final line search alpha, max atom move = 0.5 4.49867e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057825 | 0.057825 | 0.057825 | 0.0 | 0.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Other | | 0.1489 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139631 ave 139631 max 139631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139631 Ave neighs/atom = 1203.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7107 -10.274241 -10.274241 0.39211391 -1.7316895 1.8698838 1.0381475 -10.274241 0 7200 -10.274242 -10.274242 0.0022897127 0.027234695 -0.020477391 0.00011183366 -10.274242 0 7300 -10.274242 -10.274242 -0.0048916607 -0.0037136278 0.0030707543 -0.014032109 -10.274242 0 7400 -10.274242 -10.274242 -0.00024886244 0.011216903 -0.01678563 0.0048221399 -10.274242 0 7481 -10.274242 -10.274242 0.0006556007 0.00090947562 0.00056013861 0.00049718789 -10.274242 0 Loop time of 5.75748 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2742414597 -10.2742423628 -10.2742423628 Force two-norm initial, final = 0.00721833 4.04729e-06 Force max component initial, final = 0.00488216 2.37473e-06 Final line search alpha, max atom move = 1 2.37473e-06 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6474 | 5.6474 | 5.6474 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 0.53 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.01 Other | | 0.07906 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139585 ave 139585 max 139585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139585 Ave neighs/atom = 1203.32 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -10.273983 -10.273983 0.48946229 -1.700692 1.8752794 1.2937995 -10.273983 0 7500 -10.273984 -10.273984 -0.07700093 0.17255904 -0.12581463 -0.2777472 -10.273984 0 7600 -10.273984 -10.273984 0.0066782023 0.014760671 0.015757183 -0.010483247 -10.273984 0 7700 -10.273984 -10.273984 -0.009759333 -0.012228364 -0.0180934 0.0010437642 -10.273984 0 7800 -10.273984 -10.273984 0.0051002441 0.0075899294 0.0050145991 0.0026962039 -10.273984 0 7836 -10.273984 -10.273984 -1.3051584e-06 1.0627879e-06 -2.8214311e-06 -2.1568318e-06 -10.273984 0 Loop time of 5.45439 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2739830204 -10.2739842243 -10.2739842243 Force two-norm initial, final = 0.00746937 2.98257e-07 Force max component initial, final = 0.0048963 6.86113e-08 Final line search alpha, max atom move = 0.5 3.43057e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3504 | 5.3504 | 5.3504 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 0.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Other | | 0.07453 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139577 ave 139577 max 139577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139577 Ave neighs/atom = 1203.25 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 : 7836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7836 -10.273678 -10.273678 0.57819912 -1.6690101 1.8748114 1.5287961 -10.273678 0 7900 -10.273679 -10.273679 0.0044889257 0.010698996 -0.0067257868 0.0094935673 -10.273679 0 8000 -10.273679 -10.273679 -0.00049825501 -0.0012971204 0.0014224068 -0.0016200515 -10.273679 0 8100 -10.273679 -10.273679 0.00069680028 0.00089862767 0.0017087913 -0.00051701814 -10.273679 0 8123 -10.273679 -10.273679 -0.0017004854 -0.0022216346 -0.0017692627 -0.001110559 -10.273679 0 Loop time of 4.42358 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2736777045 -10.2736792403 -10.2736792403 Force two-norm initial, final = 0.00773368 8.12595e-06 Force max component initial, final = 0.00489516 5.80109e-06 Final line search alpha, max atom move = 1 5.80109e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3391 | 4.3391 | 4.3391 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.53 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Other | | 0.06055 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139833 ave 139833 max 139833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139833 Ave neighs/atom = 1205.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -10.27333 -10.27333 0.65210691 -1.6523092 1.8671198 1.7415101 -10.27333 0 8200 -10.273331 -10.273331 0.033367684 0.055070603 0.022696748 0.022335701 -10.273331 0 8300 -10.273332 -10.273332 -0.0040782187 -0.0011674783 -0.0060404301 -0.0050267475 -10.273332 0 8400 -10.273332 -10.273332 3.4020301e-05 7.9960091e-05 -0.00017245169 0.0001945525 -10.273332 0 8481 -10.273332 -10.273332 -4.8151752e-08 -4.3463451e-06 4.0838115e-06 1.1807836e-07 -10.273332 0 Loop time of 5.5164 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2733296132 -10.2733315054 -10.2733315054 Force two-norm initial, final = 0.00801435 1.06487e-07 Force max component initial, final = 0.00487517 2.45062e-08 Final line search alpha, max atom move = 0.5 1.22531e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4114 | 5.4114 | 5.4114 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 0.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.07524 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139833 ave 139833 max 139833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139833 Ave neighs/atom = 1205.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -10.272943 -10.272943 0.73456456 -1.5978495 1.8615748 1.9399683 -10.272943 0 8500 -10.272945 -10.272945 0.066792278 0.20663804 -0.074774548 0.068513345 -10.272945 0 8600 -10.272945 -10.272945 0.020701007 0.015651274 0.020011875 0.026439871 -10.272945 0 8700 -10.272945 -10.272945 0.001060526 -0.00068692251 0.0048164073 -0.00094790672 -10.272945 0 8800 -10.272945 -10.272945 -5.9858148e-05 -9.2067376e-05 2.156268e-05 -0.00010906975 -10.272945 0 8846 -10.272945 -10.272945 -1.157486e-07 -1.3311467e-07 -1.3553275e-08 -2.0057784e-07 -10.272945 0 Loop time of 5.61557 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2729428889 -10.2729451428 -10.2729451428 Force two-norm initial, final = 0.00825363 9.43294e-09 Force max component initial, final = 0.00506548 2.05969e-09 Final line search alpha, max atom move = 0.5 1.02984e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5085 | 5.5085 | 5.5085 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 0.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Other | | 0.07674 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139841 ave 139841 max 139841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139841 Ave neighs/atom = 1205.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8846 -10.272522 -10.272522 0.80151599 -1.5597608 1.8486125 2.1156963 -10.272522 0 8900 -10.272524 -10.272524 0.015906395 0.13079149 -0.085141974 0.002069669 -10.272524 0 9000 -10.272524 -10.272524 0.0074588035 0.0054920131 0.0024751412 0.014409256 -10.272524 0 9100 -10.272524 -10.272524 0.0041992157 0.0098654308 -0.0096020848 0.012334301 -10.272524 0 9200 -10.272524 -10.272524 7.2400465e-06 3.59845e-06 1.2970053e-05 5.1516365e-06 -10.272524 0 9300 -10.272524 -10.272524 2.8938959e-05 -1.086015e-05 -3.5090761e-06 0.0001011861 -10.272524 0 9400 -10.272524 -10.272524 9.8541949e-06 -1.6956703e-06 -4.175822e-06 3.5434077e-05 -10.272524 0 9500 -10.272524 -10.272524 1.7424798e-07 9.386973e-08 6.5887728e-08 3.6298648e-07 -10.272524 0 9550 -10.272524 -10.272524 1.6758091e-08 1.474921e-08 1.4879506e-08 2.0645558e-08 -10.272524 0 Loop time of 10.8419 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2725215732 -10.2725241847 -10.2725241847 Force two-norm initial, final = 0.00849058 1.01952e-10 Force max component initial, final = 0.00552446 5.39088e-11 Final line search alpha, max atom move = 0.5 2.69544e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 0.53 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.01 Other | | 0.1484 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139841 ave 139841 max 139841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139841 Ave neighs/atom = 1205.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9550 -10.27207 -10.27207 0.87368482 -1.4979007 1.8330447 2.2859105 -10.27207 0 9600 -10.272073 -10.272073 -0.10273397 -0.16598745 -0.19360611 0.051391643 -10.272073 0 9700 -10.272073 -10.272073 -0.0034983883 0.0077011534 0.01310702 -0.031303338 -10.272073 0 9800 -10.272073 -10.272073 0.0029017279 -0.00051965328 0.0023190471 0.0069057898 -10.272073 0 9900 -10.272073 -10.272073 -0.00038564751 -0.00039371864 -0.0002601218 -0.0005031021 -10.272073 0 9945 -10.272073 -10.272073 -1.2920575e-07 5.3434617e-07 -6.0142988e-07 -3.2053354e-07 -10.272073 0 Loop time of 6.07269 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.2720697477 -10.272072709 -10.272072709 Force two-norm initial, final = 0.00870438 2.52937e-08 Force max component initial, final = 0.00596907 4.95321e-09 Final line search alpha, max atom move = 0.5 2.47661e-09 Iterations, force evaluations = 395 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9527 | 5.9527 | 5.9527 | 0.0 | 98.02 Neigh | 0.003772 | 0.003772 | 0.003772 | 0.0 | 0.06 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 0.54 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Other | | 0.08317 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139817 ave 139817 max 139817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139817 Ave neighs/atom = 1205.32 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9945 -10.271591 -10.271591 0.91324817 -1.4800946 1.8111235 2.4087156 -10.271591 0 10000 -10.271594 -10.271594 0.029925316 0.041404778 0.018791065 0.029580106 -10.271594 0 10100 -10.271595 -10.271595 -0.0022658252 -0.00040291374 0.0026371264 -0.0090316884 -10.271595 0 10200 -10.271595 -10.271595 -0.0043442025 -0.010620165 -0.0045768879 0.0021644452 -10.271595 0 10300 -10.271595 -10.271595 -0.00023707528 -0.00026966619 -0.00034033798 -0.00010122167 -10.271595 0 10400 -10.271595 -10.271595 -9.9002075e-05 -0.00027662985 -0.00022408435 0.00020370798 -10.271595 0 10500 -10.271595 -10.271595 3.4561758e-08 -9.4411988e-08 2.4929196e-08 1.7316807e-07 -10.271595 0 10600 -10.271595 -10.271595 1.8949433e-09 -2.7676099e-09 -4.1831089e-09 1.2635549e-08 -10.271595 0 10637 -10.271595 -10.271595 -3.9223458e-09 -3.2621123e-09 -6.0596472e-09 -2.445278e-09 -10.271595 0 Loop time of 10.658 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2715912934 -10.2715945653 -10.2715945653 Force two-norm initial, final = 0.00888933 1.91473e-11 Force max component initial, final = 0.00628992 1.58236e-11 Final line search alpha, max atom move = 1 1.58236e-11 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 98.06 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.03 Comm | 0.056865 | 0.056865 | 0.056865 | 0.0 | 0.53 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.1455 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139817 ave 139817 max 139817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139817 Ave neighs/atom = 1205.32 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10637 -10.27109 -10.27109 0.96475229 -1.4243984 1.7897653 2.5288899 -10.27109 0 10700 -10.271093 -10.271093 0.098656535 0.20504437 0.1034504 -0.012525163 -10.271093 0 10800 -10.271094 -10.271094 -9.042371e-05 0.0014854701 0.0040258296 -0.0057825708 -10.271094 0 10900 -10.271094 -10.271094 -0.0035871117 -0.0016933221 -0.0034432744 -0.0056247386 -10.271094 0 11000 -10.271094 -10.271094 -0.00027101758 0.00012809218 0.00032286659 -0.0012640115 -10.271094 0 11100 -10.271094 -10.271094 1.6596681e-06 -3.9692393e-06 2.1489839e-06 6.7992598e-06 -10.271094 0 11200 -10.271094 -10.271094 -5.3520611e-09 -4.363307e-09 -1.8477319e-08 6.7844427e-09 -10.271094 0 11300 -10.271094 -10.271094 1.1248326e-10 1.3789979e-10 6.130607e-11 1.3824391e-10 -10.271094 0 11308 -10.271094 -10.271094 -1.8275027e-10 -8.7051451e-11 -3.0072356e-10 -1.604758e-10 -10.271094 0 Loop time of 10.3022 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2710900017 -10.2710935629 -10.2710935629 Force two-norm initial, final = 0.00903605 9.36824e-13 Force max component initial, final = 0.00660392 7.85309e-13 Final line search alpha, max atom move = 1 7.85309e-13 Iterations, force evaluations = 671 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 98.06 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.04 Comm | 0.054796 | 0.054796 | 0.054796 | 0.0 | 0.53 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1408 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139845 ave 139845 max 139845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139845 Ave neighs/atom = 1205.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11308 -10.270569 -10.270569 0.99676056 -1.397248 1.759958 2.6275717 -10.270569 0 11400 -10.270573 -10.270573 -0.0031490098 -0.077426567 0.047407877 0.02057166 -10.270573 0 11500 -10.270573 -10.270573 0.017490239 0.013516707 0.030787317 0.008166693 -10.270573 0 11600 -10.270573 -10.270573 0.0043262008 0.016222751 -0.020784965 0.017540817 -10.270573 0 11700 -10.270573 -10.270573 -0.0015702476 -0.0010301172 -0.0019937294 -0.0016868962 -10.270573 0 11800 -10.270573 -10.270573 -0.00011412407 -7.2558561e-05 -0.00014250038 -0.00012731328 -10.270573 0 11900 -10.270573 -10.270573 -6.3798169e-07 -1.5692851e-06 -1.6759762e-06 1.3313162e-06 -10.270573 0 12000 -10.270573 -10.270573 -4.9956953e-10 -9.2955067e-10 -2.2919052e-09 1.7227473e-09 -10.270573 0 12058 -10.270573 -10.270573 -1.6355756e-10 -1.9723055e-10 -1.80169e-10 -1.1327313e-10 -10.270573 0 Loop time of 11.5511 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2705694947 -10.2705733071 -10.2705733071 Force two-norm initial, final = 0.00916852 1.00332e-12 Force max component initial, final = 0.00686183 5.15098e-13 Final line search alpha, max atom move = 1 5.15098e-13 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 98.06 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.03 Comm | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.53 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.1577 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139845 ave 139845 max 139845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139845 Ave neighs/atom = 1205.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12058 -10.270033 -10.270033 1.0285449 -1.3550847 1.7298946 2.7108249 -10.270033 0 12100 -10.270037 -10.270037 -0.12243451 0.058452369 -0.18317157 -0.24258433 -10.270037 0 12200 -10.270037 -10.270037 0.043318799 0.094660225 0.028548013 0.0067481598 -10.270037 0 12300 -10.270037 -10.270037 -0.010939334 0.017895186 -0.023602626 -0.027110563 -10.270037 0 12400 -10.270037 -10.270037 -0.0052157636 0.0040457563 0.00051859881 -0.020211646 -10.270037 0 12500 -10.270037 -10.270037 0.00082764593 0.00069562421 0.0011525026 0.000634811 -10.270037 0 12600 -10.270037 -10.270037 3.8036989e-06 5.7381816e-06 7.4989374e-06 -1.8260221e-06 -10.270037 0 12700 -10.270037 -10.270037 3.6567066e-08 7.1021855e-07 -5.3710343e-08 -5.4680701e-07 -10.270037 0 12800 -10.270037 -10.270037 -6.469834e-10 -8.7935519e-09 4.8757207e-09 1.976881e-09 -10.270037 0 12900 -10.270037 -10.270037 8.2718069e-09 1.9607064e-08 4.1084796e-10 4.7975083e-09 -10.270037 0 13000 -10.270037 -10.270037 -4.9213802e-09 -3.8384058e-09 -6.3897131e-09 -4.5360218e-09 -10.270037 0 13021 -10.270037 -10.270037 -1.8731194e-11 8.8282902e-11 -2.4567495e-10 1.0119847e-10 -10.270037 0 Loop time of 14.8041 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2700332451 -10.2700372715 -10.2700372715 Force two-norm initial, final = 0.00925989 9.72297e-13 Force max component initial, final = 0.00707947 6.41599e-13 Final line search alpha, max atom move = 1 6.41599e-13 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 98.07 Neigh | 0.0036619 | 0.0036619 | 0.0036619 | 0.0 | 0.02 Comm | 0.078874 | 0.078874 | 0.078874 | 0.0 | 0.53 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.01 Other | | 0.2025 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139869 ave 139869 max 139869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139869 Ave neighs/atom = 1205.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13021 -10.269485 -10.269485 1.0540507 -1.3126671 1.6971728 2.7776465 -10.269485 0 13100 -10.269489 -10.269489 0.01972835 0.0048422145 0.041535317 0.012807518 -10.269489 0 13200 -10.269489 -10.269489 0.00011052322 0.0011885844 0.00071969279 -0.0015767075 -10.269489 0 13300 -10.269489 -10.269489 -0.0003692852 0.00018106939 -0.0008692049 -0.00041972008 -10.269489 0 13376 -10.269489 -10.269489 -1.2880597e-07 6.7134954e-07 1.3195469e-07 -1.1897221e-06 -10.269489 0 Loop time of 5.47384 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2694845653 -10.2694887649 -10.2694887649 Force two-norm initial, final = 0.0093189 9.45559e-08 Force max component initial, final = 0.00725422 2.0351e-08 Final line search alpha, max atom move = 0.5 1.01755e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3659 | 5.3659 | 5.3659 | 0.0 | 98.03 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.07 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 0.53 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Other | | 0.07474 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139837 ave 139837 max 139837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139837 Ave neighs/atom = 1205.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13376 -10.268927 -10.268927 1.0577106 -1.2863364 1.658311 2.8011573 -10.268927 0 13400 -10.268931 -10.268931 0.18779962 0.062297402 0.14918756 0.35191388 -10.268931 0 13500 -10.268931 -10.268931 -0.003967645 0.00016377908 -0.0075778785 -0.0044888355 -10.268931 0 13600 -10.268931 -10.268931 -0.00027090278 -0.00099552516 -3.0537788e-06 0.0001858706 -10.268931 0 13700 -10.268931 -10.268931 -0.0001425136 0.0001145842 -0.00017025331 -0.00037187169 -10.268931 0 13800 -10.268931 -10.268931 3.5718469e-05 5.6782619e-05 -0.00013852305 0.00018889584 -10.268931 0 13900 -10.268931 -10.268931 4.3549063e-05 5.4460617e-05 -2.2531665e-05 9.8718238e-05 -10.268931 0 14000 -10.268931 -10.268931 9.5432053e-06 9.6110329e-06 1.2005285e-05 7.0132986e-06 -10.268931 0 14099 -10.268931 -10.268931 -1.1096248e-08 8.7199336e-09 -7.1389459e-09 -3.4869732e-08 -10.268931 0 Loop time of 11.129 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2689266244 -10.2689309396 -10.2689309396 Force two-norm initial, final = 0.0092995 1.53402e-10 Force max component initial, final = 0.00731587 9.10695e-11 Final line search alpha, max atom move = 0.5 4.55348e-11 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.06 Neigh | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 0.03 Comm | 0.059114 | 0.059114 | 0.059114 | 0.0 | 0.53 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.1522 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139865 ave 139865 max 139865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139865 Ave neighs/atom = 1205.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14099 -10.268362 -10.268362 1.0874464 -1.2276601 1.6247637 2.8652356 -10.268362 0 14100 -10.268363 -10.268363 -0.7745492 -1.2245559 -0.45631027 -0.64278143 -10.268363 0 14200 -10.268367 -10.268367 0.019010797 0.020456389 -0.01280874 0.049384742 -10.268367 0 14300 -10.268367 -10.268367 0.0025848703 0.011693037 0.00079152457 -0.0047299502 -10.268367 0 14400 -10.268367 -10.268367 0.0019484989 -0.0089541803 0.0110014 0.0037982775 -10.268367 0 14500 -10.268367 -10.268367 -0.00022430793 -0.00028654618 -0.00020529724 -0.00018108038 -10.268367 0 14600 -10.268367 -10.268367 -8.4481876e-06 -8.6310834e-06 -1.2787313e-05 -3.9261662e-06 -10.268367 0 14700 -10.268367 -10.268367 -9.4205866e-09 -1.2222671e-08 -1.2591279e-08 -3.4478105e-09 -10.268367 0 14800 -10.268367 -10.268367 1.29629e-10 -4.7034264e-10 6.1935073e-10 2.3987892e-10 -10.268367 0 14847 -10.268367 -10.268367 1.8791271e-11 1.095266e-10 3.4194233e-12 -5.657221e-11 -10.268367 0 Loop time of 11.5128 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2683623374 -10.2683667594 -10.2683667594 Force two-norm initial, final = 0.00934217 3.56382e-13 Force max component initial, final = 0.00748349 2.86083e-13 Final line search alpha, max atom move = 1 2.86083e-13 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 98.05 Neigh | 0.004534 | 0.004534 | 0.004534 | 0.0 | 0.04 Comm | 0.061497 | 0.061497 | 0.061497 | 0.0 | 0.53 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Other | | 0.1572 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139865 ave 139865 max 139865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139865 Ave neighs/atom = 1205.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14847 -10.267794 -10.267794 1.0960136 -1.1852218 1.5854997 2.8877629 -10.267794 0 14900 -10.267799 -10.267799 0.20797068 0.20670343 0.16511089 0.2520977 -10.267799 0 15000 -10.267799 -10.267799 0.0094563437 0.0058028483 0.01192307 0.010643112 -10.267799 0 15100 -10.267799 -10.267799 0.00021938185 -0.0026543438 0.0022303542 0.0010821352 -10.267799 0 15200 -10.267799 -10.267799 5.3303445e-05 0.00057072226 0.00061031013 -0.0010211221 -10.267799 0 15300 -10.267799 -10.267799 0.0002902337 -0.00013955737 -0.00037412636 0.0013843848 -10.267799 0 15400 -10.267799 -10.267799 1.4975127e-06 3.6028629e-06 -1.5324247e-07 1.0429177e-06 -10.267799 0 15479 -10.267799 -10.267799 -1.4972651e-06 -2.0472637e-06 -1.6836472e-06 -7.6088447e-07 -10.267799 0 Loop time of 9.73779 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 = -10.2677944751 -10.2677989476 -10.2677989476 Force two-norm initial, final = 0.00930848 8.45447e-09 Force max component initial, final = 0.00754259 5.34762e-09 Final line search alpha, max atom move = 1 5.34762e-09 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5483 | 9.5483 | 9.5483 | 0.0 | 98.05 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.04 Comm | 0.051975 | 0.051975 | 0.051975 | 0.0 | 0.53 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.1331 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139865 ave 139865 max 139865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139865 Ave neighs/atom = 1205.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15479 -10.267226 -10.267226 1.1058861 -1.1284535 1.5471186 2.8989932 -10.267226 0 15500 -10.26723 -10.26723 0.087705327 -0.21825783 -0.12451996 0.60589377 -10.26723 0 15600 -10.26723 -10.26723 -0.069243236 -0.096990001 -0.06147774 -0.049261966 -10.26723 0 15700 -10.26723 -10.26723 -0.022696126 -0.057877459 -0.040551446 0.030340527 -10.26723 0 15800 -10.26723 -10.26723 -0.01045173 -5.5450782e-06 0.0030058214 -0.034355467 -10.26723 0 15900 -10.26723 -10.26723 0.00036739787 0.00010803653 0.00038812891 0.00060602816 -10.26723 0 16000 -10.26723 -10.26723 -7.9881699e-08 3.9962013e-07 -1.7637262e-08 -6.2162797e-07 -10.26723 0 16100 -10.26723 -10.26723 -1.8261063e-07 -1.173843e-07 -2.4614922e-07 -1.8429837e-07 -10.26723 0 16200 -10.26723 -10.26723 6.5029521e-09 1.4249816e-08 5.5700804e-09 -3.1103956e-10 -10.26723 0 16300 -10.26723 -10.26723 2.5244943e-09 1.5925236e-09 3.8987916e-09 2.0821676e-09 -10.26723 0 16380 -10.26723 -10.26723 -5.0389958e-11 3.5156693e-11 -7.6904382e-11 -1.0942219e-10 -10.26723 0 Loop time of 13.8577 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 = -10.2672256455 -10.2672301322 -10.2672301322 Force two-norm initial, final = 0.00924092 3.79766e-13 Force max component initial, final = 0.00757219 2.85809e-13 Final line search alpha, max atom move = 1 2.85809e-13 Iterations, force evaluations = 901 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 98.06 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.03 Comm | 0.074211 | 0.074211 | 0.074211 | 0.0 | 0.54 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.1896 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139865 ave 139865 max 139865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139865 Ave neighs/atom = 1205.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16380 -10.266658 -10.266658 1.1111149 -1.0962216 1.5032459 2.9263205 -10.266658 0 16400 -10.266662 -10.266662 0.12743144 0.16555599 0.24214324 -0.025404911 -10.266662 0 16500 -10.266663 -10.266663 -0.0093722266 -0.025762539 0.0097806466 -0.012134787 -10.266663 0 16600 -10.266663 -10.266663 0.00029366524 -0.0014282586 -0.0064384773 0.0087477315 -10.266663 0 16700 -10.266663 -10.266663 0.0017035867 0.0032235695 0.0017051562 0.00018203437 -10.266663 0 16800 -10.266663 -10.266663 0.0018093594 -0.00037708208 -0.00073133235 0.0065364926 -10.266663 0 16900 -10.266663 -10.266663 -6.2455605e-05 -5.9204381e-05 -6.7363598e-05 -6.0798838e-05 -10.266663 0 17000 -10.266663 -10.266663 -6.042795e-07 4.5585007e-07 9.1290665e-07 -3.1815952e-06 -10.266663 0 17086 -10.266663 -10.266663 1.3838933e-09 2.2925132e-08 -2.4992885e-08 6.2194329e-09 -10.266663 0 Loop time of 10.8778 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2666582107 -10.2666626971 -10.2666626971 Force two-norm initial, final = 0.00922341 5.48703e-10 Force max component initial, final = 0.00764385 1.05531e-10 Final line search alpha, max atom move = 0.5 5.27656e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 98.05 Neigh | 0.0036669 | 0.0036669 | 0.0036669 | 0.0 | 0.03 Comm | 0.058245 | 0.058245 | 0.058245 | 0.0 | 0.54 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.01 Other | | 0.1488 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139841 ave 139841 max 139841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139841 Ave neighs/atom = 1205.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17086 -10.266094 -10.266094 1.092895 -1.0592615 1.4579537 2.879993 -10.266094 0 17100 -10.266098 -10.266098 0.08039967 0.16647368 0.090645014 -0.015919681 -10.266098 0 17200 -10.266099 -10.266099 0.041445639 0.010043044 -0.048721185 0.16301506 -10.266099 0 17300 -10.266099 -10.266099 0.013819212 0.017494934 0.013321024 0.010641679 -10.266099 0 17400 -10.266099 -10.266099 0.00032924643 0.00197769 0.00052861099 -0.0015185617 -10.266099 0 17500 -10.266099 -10.266099 -3.0304861e-06 2.8837456e-05 2.5127492e-05 -6.3056407e-05 -10.266099 0 17600 -10.266099 -10.266099 -1.3303019e-05 2.5961337e-05 5.176175e-05 -0.00011763214 -10.266099 0 17640 -10.266099 -10.266099 -6.060646e-07 1.0941231e-05 -1.0468545e-05 -2.2908793e-06 -10.266099 0 Loop time of 8.52364 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2660944837 -10.2660988877 -10.2660988877 Force two-norm initial, final = 0.0090414 4.02219e-08 Force max component initial, final = 0.00752311 2.85824e-08 Final line search alpha, max atom move = 1 2.85824e-08 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3569 | 8.3569 | 8.3569 | 0.0 | 98.04 Neigh | 0.003705 | 0.003705 | 0.003705 | 0.0 | 0.04 Comm | 0.04544 | 0.04544 | 0.04544 | 0.0 | 0.53 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.01 Other | | 0.1169 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139849 ave 139849 max 139849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139849 Ave neighs/atom = 1205.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17640 -10.265536 -10.265536 1.0833853 -1.0179065 1.4128634 2.8551988 -10.265536 0 17700 -10.265541 -10.265541 0.081495005 0.0093351237 0.068771776 0.16637812 -10.265541 0 17800 -10.265541 -10.265541 0.0040812952 0.004260333 -0.0017174089 0.0097009615 -10.265541 0 17900 -10.265541 -10.265541 0.0014751975 0.003138937 -0.00014351388 0.0014301695 -10.265541 0 17952 -10.265541 -10.265541 0.0012451971 0.00092819188 0.0029828391 -0.00017543969 -10.265541 0 Loop time of 4.81297 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2655363939 -10.2655407108 -10.2655407108 Force two-norm initial, final = 0.00890257 9.69194e-06 Force max component initial, final = 0.00745862 7.79222e-06 Final line search alpha, max atom move = 1 7.79222e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7172 | 4.7172 | 4.7172 | 0.0 | 98.01 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.08 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 0.54 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Other | | 0.06583 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139848 ave 139848 max 139848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139848 Ave neighs/atom = 1205.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17952 -10.264986 -10.264986 1.0776471 -0.96487288 1.3704064 2.8274076 -10.264986 0 18000 -10.26499 -10.26499 -0.034477266 -0.0010964264 -0.055064864 -0.047270506 -10.26499 0 18100 -10.26499 -10.26499 0.0052262922 0.0041195107 0.0068333656 0.0047260004 -10.26499 0 18200 -10.26499 -10.26499 -0.00030616432 -0.00032389188 -0.00039674875 -0.00019785233 -10.26499 0 18300 -10.26499 -10.26499 5.388117e-05 3.1300796e-05 9.242024e-05 3.7922476e-05 -10.26499 0 18318 -10.26499 -10.26499 6.3546504e-09 2.1517049e-07 -1.1182e-07 -8.4286539e-08 -10.26499 0 Loop time of 5.62479 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2649859391 -10.2649901543 -10.2649901543 Force two-norm initial, final = 0.00875131 2.04343e-08 Force max component initial, final = 0.00738628 4.6495e-09 Final line search alpha, max atom move = 0.5 2.32475e-09 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5138 | 5.5138 | 5.5138 | 0.0 | 98.03 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 0.06 Comm | 0.030006 | 0.030006 | 0.030006 | 0.0 | 0.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Other | | 0.07692 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139872 ave 139872 max 139872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139872 Ave neighs/atom = 1205.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18318 -10.264445 -10.264445 1.0533067 -0.93647471 1.3197403 2.7766544 -10.264445 0 18400 -10.264449 -10.264449 -0.03325978 -0.00037125316 -0.025797056 -0.073611031 -10.264449 0 18500 -10.264449 -10.264449 -0.00027008643 -3.5384927e-05 -0.0023646356 0.0015897613 -10.264449 0 18600 -10.264449 -10.264449 0.00010069702 -1.3290416e-05 -5.8024018e-06 0.00032118389 -10.264449 0 18680 -10.264449 -10.264449 -3.3106021e-09 2.8341302e-06 -3.5434e-06 6.9933809e-07 -10.264449 0 Loop time of 5.57823 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2644448073 -10.2644488717 -10.2644488717 Force two-norm initial, final = 0.00855896 2.22927e-08 Force max component initial, final = 0.00725395 9.25727e-09 Final line search alpha, max atom move = 0.5 4.62863e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4676 | 5.4676 | 5.4676 | 0.0 | 98.02 Neigh | 0.00371 | 0.00371 | 0.00371 | 0.0 | 0.07 Comm | 0.030118 | 0.030118 | 0.030118 | 0.0 | 0.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.07643 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139872 ave 139872 max 139872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139872 Ave neighs/atom = 1205.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18680 -10.263915 -10.263915 1.03337 -0.89635421 1.2719962 2.7244679 -10.263915 0 18700 -10.263918 -10.263918 0.3131573 0.48784476 0.36826425 0.083362897 -10.263918 0 18800 -10.263918 -10.263918 -0.0046572259 -0.016818874 -0.011763768 0.014610964 -10.263918 0 18900 -10.263918 -10.263918 0.00020562901 0.0016591766 -0.00065818011 -0.00038410944 -10.263918 0 18920 -10.263918 -10.263918 0.00012258278 0.0004432448 -0.00070500974 0.00062951328 -10.263918 0 Loop time of 3.72048 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2639145556 -10.2639184612 -10.2639184612 Force two-norm initial, final = 0.00835747 2.73462e-06 Force max component initial, final = 0.00711787 1.84193e-06 Final line search alpha, max atom move = 1 1.84193e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6453 | 3.6453 | 3.6453 | 0.0 | 97.98 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.11 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 0.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Other | | 0.05088 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139836 ave 139836 max 139836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139836 Ave neighs/atom = 1205.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18920 -10.263397 -10.263397 1.010608 -0.85623467 1.2229174 2.6651411 -10.263397 0 19000 -10.2634 -10.2634 -0.049959628 -0.10367723 -0.19204109 0.14583944 -10.2634 0 19100 -10.2634 -10.2634 -0.0023428356 -0.0053838793 0.0017090262 -0.0033536537 -10.2634 0 19200 -10.2634 -10.2634 -0.0014123366 -0.001999503 -0.0044278668 0.0021903602 -10.2634 0 19300 -10.2634 -10.2634 6.7480925e-07 -3.6302294e-05 6.4883849e-06 3.1838336e-05 -10.2634 0 19400 -10.2634 -10.2634 1.6930939e-07 -1.2166776e-06 1.379667e-06 3.4493876e-07 -10.2634 0 19500 -10.2634 -10.2634 -1.9937413e-10 1.4013979e-09 -1.1120825e-09 -8.8743784e-10 -10.2634 0 19600 -10.2634 -10.2634 -7.3366491e-11 -3.2368531e-11 -1.3259958e-10 -5.5131367e-11 -10.2634 0 19639 -10.2634 -10.2634 -8.7100653e-11 -2.9014832e-10 2.6263332e-11 2.5830312e-12 -10.2634 0 Loop time of 11.134 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2633966569 -10.2634003854 -10.2634003854 Force two-norm initial, final = 0.00813842 7.86908e-13 Force max component initial, final = 0.00696311 7.58099e-13 Final line search alpha, max atom move = 1 7.58099e-13 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 98.05 Neigh | 0.0036762 | 0.0036762 | 0.0036762 | 0.0 | 0.03 Comm | 0.060253 | 0.060253 | 0.060253 | 0.0 | 0.54 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.1526 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139820 ave 139820 max 139820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139820 Ave neighs/atom = 1205.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19639 -10.262892 -10.262892 0.98489807 -0.81744652 1.1747197 2.597421 -10.262892 0 19700 -10.262896 -10.262896 0.037032468 0.055972677 0.021223854 0.033900873 -10.262896 0 19800 -10.262896 -10.262896 0.0016598184 -0.0021729813 0.00026332489 0.0068891115 -10.262896 0 19900 -10.262896 -10.262896 -0.00012961478 -0.0001431352 -0.00020904254 -3.6666607e-05 -10.262896 0 20000 -10.262896 -10.262896 -4.7337426e-08 7.8659409e-06 3.4669384e-05 -4.2677337e-05 -10.262896 0 20005 -10.262896 -10.262896 -1.450589e-07 1.1630652e-07 -7.584219e-07 2.0693869e-07 -10.262896 0 Loop time of 5.64638 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2628924411 -10.2628959798 -10.2628959798 Force two-norm initial, final = 0.00790214 2.33105e-07 Force max component initial, final = 0.00678641 6.21845e-08 Final line search alpha, max atom move = 0.5 3.10923e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5349 | 5.5349 | 5.5349 | 0.0 | 98.03 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.07 Comm | 0.030136 | 0.030136 | 0.030136 | 0.0 | 0.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.07716 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139819 ave 139819 max 139819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139819 Ave neighs/atom = 1205.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20005 -10.262403 -10.262403 0.96316428 -0.76679641 1.1253803 2.5309089 -10.262403 0 20100 -10.262406 -10.262406 0.052312218 0.041749311 0.044053043 0.0711343 -10.262406 0 20200 -10.262406 -10.262406 0.045344089 0.073074492 0.0048065468 0.058151228 -10.262406 0 20300 -10.262406 -10.262406 0.013082411 0.01135902 0.020620579 0.007267635 -10.262406 0 20400 -10.262406 -10.262406 -0.00024777486 -0.0044927828 0.0061644528 -0.0024149947 -10.262406 0 20500 -10.262406 -10.262406 -0.0029974045 -0.0039644101 -0.0028002157 -0.0022275877 -10.262406 0 20600 -10.262406 -10.262406 0.00039336269 0.00029689409 -0.0028165556 0.0036997495 -10.262406 0 20700 -10.262406 -10.262406 0.001704653 0.0020738972 0.0011679147 0.001872147 -10.262406 0 20800 -10.262406 -10.262406 0.00065023752 0.0010179517 0.00019542964 0.00073733125 -10.262406 0 20810 -10.262406 -10.262406 0.00040988476 0.0013517062 0.00013983783 -0.00026188981 -10.262406 0 Loop time of 12.3836 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2624031266 -10.2624064678 -10.2624064678 Force two-norm initial, final = 0.00765897 3.62668e-06 Force max component initial, final = 0.00661285 3.53196e-06 Final line search alpha, max atom move = 1 3.53196e-06 Iterations, force evaluations = 805 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 98.06 Neigh | 0.003706 | 0.003706 | 0.003706 | 0.0 | 0.03 Comm | 0.066219 | 0.066219 | 0.066219 | 0.0 | 0.53 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1692 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139819 ave 139819 max 139819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139819 Ave neighs/atom = 1205.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20810 -10.26193 -10.26193 0.93632578 -0.71885286 1.0780331 2.4497971 -10.26193 0 20900 -10.261933 -10.261933 0.12701225 0.16219602 0.17713475 0.04170599 -10.261933 0 21000 -10.261933 -10.261933 0.015934674 -0.0073710472 0.019080874 0.036094196 -10.261933 0 21100 -10.261933 -10.261933 -0.0030731335 -0.0054157866 -0.0092027714 0.0053991576 -10.261933 0 21200 -10.261933 -10.261933 -0.0049342963 -0.0032269698 -0.016949085 0.0053731665 -10.261933 0 21300 -10.261933 -10.261933 0.00049693918 -0.00052074917 0.00087438912 0.0011371776 -10.261933 0 21400 -10.261933 -10.261933 0.0007915131 0.00083489275 0.0012396068 0.00030003977 -10.261933 0 21431 -10.261933 -10.261933 2.7935579e-05 -8.0478478e-05 2.4792408e-05 0.00013949281 -10.261933 0 Loop time of 9.56211 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 = -10.2619299151 -10.2619330444 -10.2619330444 Force two-norm initial, final = 0.0073867 4.42191e-07 Force max component initial, final = 0.00640113 3.64482e-07 Final line search alpha, max atom move = 1 3.64482e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3753 | 9.3753 | 9.3753 | 0.0 | 98.05 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.04 Comm | 0.051251 | 0.051251 | 0.051251 | 0.0 | 0.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.01 Other | | 0.1311 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139819 ave 139819 max 139819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139819 Ave neighs/atom = 1205.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21431 -10.261474 -10.261474 0.89718013 -0.69411217 1.0264498 2.3592028 -10.261474 0 21500 -10.261477 -10.261477 -0.08445991 -0.11619653 0.030002492 -0.16718569 -10.261477 0 21600 -10.261477 -10.261477 -0.0063948549 -0.004872494 -0.011317293 -0.0029947777 -10.261477 0 21700 -10.261477 -10.261477 3.824722e-05 -0.00013691166 -4.3473552e-05 0.00029512687 -10.261477 0 21786 -10.261477 -10.261477 -1.5282099e-09 -8.4750239e-08 1.2396238e-07 -4.3796773e-08 -10.261477 0 Loop time of 5.45897 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2614737293 -10.2614766397 -10.2614766397 Force two-norm initial, final = 0.0071038 8.88898e-09 Force max component initial, final = 0.00616461 2.25877e-09 Final line search alpha, max atom move = 0.5 1.12938e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3508 | 5.3508 | 5.3508 | 0.0 | 98.02 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.07 Comm | 0.029144 | 0.029144 | 0.029144 | 0.0 | 0.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Other | | 0.07497 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139731 ave 139731 max 139731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139731 Ave neighs/atom = 1204.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21786 -10.261035 -10.261035 0.85968805 -0.66509709 0.97549768 2.2686636 -10.261035 0 21800 -10.261038 -10.261038 0.74533051 1.2830372 0.60776042 0.34519392 -10.261038 0 21900 -10.261038 -10.261038 0.058282941 0.033606813 0.033912657 0.10732935 -10.261038 0 22000 -10.261038 -10.261038 -0.043885788 -0.038222109 -0.045809327 -0.047625927 -10.261038 0 22100 -10.261038 -10.261038 0.0076005529 0.0069386644 0.0090938542 0.00676914 -10.261038 0 22200 -10.261038 -10.261038 0.0022120217 0.0012937801 -0.010842974 0.01618526 -10.261038 0 22300 -10.261038 -10.261038 -6.3904632e-05 0.00014303154 -0.00041089408 7.6148639e-05 -10.261038 0 22400 -10.261038 -10.261038 -1.1747338e-05 2.0222023e-05 -1.7193208e-05 -3.8270829e-05 -10.261038 0 22500 -10.261038 -10.261038 -2.2639418e-07 -5.9916215e-07 2.224581e-07 -3.0247848e-07 -10.261038 0 22518 -10.261038 -10.261038 -5.2700912e-07 -7.1362432e-08 -1.0815503e-06 -4.2811465e-07 -10.261038 0 Loop time of 11.2697 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610354555 -10.2610381457 -10.2610381457 Force two-norm initial, final = 0.00681835 3.52627e-09 Force max component initial, final = 0.00592821 2.82624e-09 Final line search alpha, max atom move = 0.5 1.41312e-09 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 98.06 Neigh | 0.0036478 | 0.0036478 | 0.0036478 | 0.0 | 0.03 Comm | 0.059782 | 0.059782 | 0.059782 | 0.0 | 0.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.01 Other | | 0.1545 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139747 ave 139747 max 139747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139747 Ave neighs/atom = 1204.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22518 -10.260616 -10.260616 0.82368907 -0.62802637 0.92516066 2.1739329 -10.260616 0 22600 -10.260618 -10.260618 -0.13612332 -0.19472965 -0.18516939 -0.028470937 -10.260618 0 22700 -10.260618 -10.260618 0.0025393514 0.0074490071 0.0064079837 -0.0062389366 -10.260618 0 22800 -10.260618 -10.260618 0.00045586905 0.00011318423 0.00017291508 0.0010815078 -10.260618 0 22900 -10.260618 -10.260618 8.4190461e-05 8.8722828e-05 0.00022102366 -5.7175108e-05 -10.260618 0 22992 -10.260618 -10.260618 1.7858569e-05 7.5974949e-05 3.4442754e-05 -5.6841996e-05 -10.260618 0 Loop time of 7.30487 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2606159 -10.2606183695 -10.2606183695 Force two-norm initial, final = 0.00651824 2.70794e-07 Force max component initial, final = 0.00568083 1.98543e-07 Final line search alpha, max atom move = 1 1.98543e-07 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1653 | 7.1653 | 7.1653 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.1004 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139747 ave 139747 max 139747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139747 Ave neighs/atom = 1204.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22992 -10.260216 -10.260216 0.78932357 -0.58275374 0.8754958 2.0752286 -10.260216 0 23000 -10.260217 -10.260217 0.15769871 0.34873857 -0.074306788 0.19866436 -10.260217 0 23100 -10.260218 -10.260218 0.0015757484 -0.0004436928 -0.00064889604 0.0058198341 -10.260218 0 23200 -10.260218 -10.260218 0.0015672359 0.0032249061 -0.00119 0.0026668016 -10.260218 0 23300 -10.260218 -10.260218 0.00052370648 0.0016685944 0.0013895627 -0.0014870376 -10.260218 0 23357 -10.260218 -10.260218 5.0071034e-05 0.00011086456 8.4362969e-05 -4.5014433e-05 -10.260218 0 Loop time of 5.60703 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2602158004 -10.2602180508 -10.2602180508 Force two-norm initial, final = 0.00620413 6.11809e-07 Force max component initial, final = 0.00542306 2.89726e-07 Final line search alpha, max atom move = 0.5 1.44863e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5002 | 5.5002 | 5.5002 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 0.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Other | | 0.07677 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139763 ave 139763 max 139763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139763 Ave neighs/atom = 1204.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23357 -10.259836 -10.259836 0.74403255 -0.56421959 0.82419885 1.9721184 -10.259836 0 23400 -10.259838 -10.259838 -0.020312988 0.018742046 -0.10440753 0.024726521 -10.259838 0 23500 -10.259838 -10.259838 0.0002397399 0.0031090273 0.002725127 -0.0051149347 -10.259838 0 23600 -10.259838 -10.259838 0.009089295 0.0080647375 0.010364779 0.0088383687 -10.259838 0 23700 -10.259838 -10.259838 4.1939321e-05 -0.00021734172 -0.00040219028 0.00074534997 -10.259838 0 23712 -10.259838 -10.259838 -1.8640936e-06 -1.8149715e-05 1.7223041e-05 -4.665606e-06 -10.259838 0 Loop time of 5.4591 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2598358582 -10.2598378905 -10.2598378905 Force two-norm initial, final = 0.00589525 7.37609e-07 Force max component initial, final = 0.00515374 1.47243e-07 Final line search alpha, max atom move = 0.5 7.36215e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3549 | 5.3549 | 5.3549 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 0.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Other | | 0.07485 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139739 ave 139739 max 139739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139739 Ave neighs/atom = 1204.65 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23712 -10.259477 -10.259477 0.70691695 -0.51926714 0.77367342 1.8663446 -10.259477 0 23800 -10.259478 -10.259478 0.081241359 0.012066935 0.20652724 0.025129903 -10.259478 0 23900 -10.259478 -10.259478 0.0033348402 -0.0052497094 0.00020543467 0.015048795 -10.259478 0 24000 -10.259478 -10.259478 0.00074781114 -9.88394e-05 -0.00093326932 0.0032755421 -10.259478 0 24100 -10.259478 -10.259478 -0.00014180708 0.00021556232 5.5505532e-05 -0.00069648908 -10.259478 0 24200 -10.259478 -10.259478 0.00010009575 -4.3108539e-05 -5.7806356e-05 0.00040120214 -10.259478 0 24233 -10.259478 -10.259478 0.00013654987 0.00018752912 0.00018475382 3.7366673e-05 -10.259478 0 Loop time of 8.00301 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.259476636 -10.2594784573 -10.2594784573 Force two-norm initial, final = 0.0055637 7.60476e-07 Force max component initial, final = 0.00487745 4.90099e-07 Final line search alpha, max atom move = 1 4.90099e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8505 | 7.8505 | 7.8505 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.53 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 Other | | 0.1098 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139711 ave 139711 max 139711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139711 Ave neighs/atom = 1204.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24233 -10.259139 -10.259139 0.70678703 -0.44761677 0.74238435 1.8255935 -10.259139 0 24300 -10.25914 -10.25914 0.054417019 0.0014974369 -0.015354425 0.17710805 -10.25914 0 24400 -10.25914 -10.25914 0.0019527612 0.0033369921 0.0010166517 0.0015046397 -10.25914 0 24500 -10.25914 -10.25914 0.00059889938 0.00090740954 0.0012458572 -0.00035656857 -10.25914 0 24600 -10.25914 -10.25914 -8.6701191e-05 -3.9790003e-05 -5.1582267e-05 -0.0001687313 -10.25914 0 24700 -10.25914 -10.25914 2.4959336e-05 1.9669821e-05 2.1651575e-05 3.3556611e-05 -10.25914 0 24800 -10.25914 -10.25914 -9.7311737e-08 -1.4547472e-07 -1.6270851e-07 1.6248014e-08 -10.25914 0 24900 -10.25914 -10.25914 9.1198288e-11 3.9423914e-09 1.6369453e-09 -5.3057419e-09 -10.25914 0 24958 -10.25914 -10.25914 8.3616042e-10 1.2912674e-09 -1.6088913e-10 1.378103e-09 -10.25914 0 Loop time of 11.157 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2591387626 -10.259140406 -10.259140406 Force two-norm initial, final = 0.0053848 5.1232e-12 Force max component initial, final = 0.00477107 3.60157e-12 Final line search alpha, max atom move = 1 3.60157e-12 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058964 | 0.058964 | 0.058964 | 0.0 | 0.53 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.153 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139719 ave 139719 max 139719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139719 Ave neighs/atom = 1204.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24958 -10.258823 -10.258823 0.61981687 -0.45762976 0.67234431 1.6447361 -10.258823 0 25000 -10.258824 -10.258824 0.06462419 0.10619537 -0.013066758 0.10074396 -10.258824 0 25100 -10.258824 -10.258824 0.026439769 -0.0044991132 0.052675923 0.031142497 -10.258824 0 25200 -10.258824 -10.258824 0.0016221668 0.0008268342 0.0028440016 0.0011956647 -10.258824 0 25300 -10.258824 -10.258824 0.0026044554 0.0073506521 -3.1211141e-05 0.00049392506 -10.258824 0 25400 -10.258824 -10.258824 0.00095175598 0.0010899886 0.0013295317 0.0004357477 -10.258824 0 25500 -10.258824 -10.258824 6.4254317e-05 -2.9992311e-05 2.3923312e-05 0.00019883195 -10.258824 0 25511 -10.258824 -10.258824 0.00011635322 4.8568053e-05 0.00010259171 0.00019789991 -10.258824 0 Loop time of 8.49637 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2588227325 -10.2588241518 -10.2588241518 Force two-norm initial, final = 0.00489461 6.18312e-07 Force max component initial, final = 0.00429851 5.17209e-07 Final line search alpha, max atom move = 1 5.17209e-07 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.334 | 8.334 | 8.334 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045172 | 0.045172 | 0.045172 | 0.0 | 0.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Other | | 0.1166 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139710 ave 139710 max 139710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139710 Ave neighs/atom = 1204.4 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25511 -10.258529 -10.258529 0.57978517 -0.41351149 0.62204987 1.5308171 -10.258529 0 25600 -10.25853 -10.25853 -0.075320876 -0.056899124 -0.10917175 -0.059891753 -10.25853 0 25700 -10.25853 -10.25853 -0.0064091244 -0.0057944543 -0.00074903112 -0.012683888 -10.25853 0 25800 -10.25853 -10.25853 -0.0016584903 0.0024385891 -0.0017315691 -0.0056824909 -10.25853 0 25900 -10.25853 -10.25853 0.00074546442 0.00082313195 0.00069317981 0.00072008151 -10.25853 0 25904 -10.25853 -10.25853 0.0013737613 9.9721397e-05 0.0029046386 0.0011169237 -10.25853 0 Loop time of 6.03088 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2585288334 -10.2585300649 -10.2585300649 Force two-norm initial, final = 0.00454452 9.01065e-06 Force max component initial, final = 0.00400087 7.59155e-06 Final line search alpha, max atom move = 1 7.59155e-06 Iterations, force evaluations = 393 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9158 | 5.9158 | 5.9158 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031922 | 0.031922 | 0.031922 | 0.0 | 0.53 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Other | | 0.08269 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25904 -10.258257 -10.258257 0.54639519 -0.35869616 0.57664927 1.4212324 -10.258257 0 26000 -10.258259 -10.258259 -0.0018022914 -0.0090895458 -0.009399163 0.013081835 -10.258259 0 26100 -10.258259 -10.258259 0.00083418549 0.00027206635 0.00056297683 0.0016675133 -10.258259 0 26200 -10.258259 -10.258259 1.3352019e-05 5.2330004e-05 2.980399e-05 -4.2077936e-05 -10.258259 0 26257 -10.258259 -10.258259 1.8673554e-06 -1.7972288e-06 -1.9483791e-06 9.3476741e-06 -10.258259 0 Loop time of 5.43372 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2582574959 -10.2582585563 -10.2582585563 Force two-norm initial, final = 0.00420269 3.39557e-08 Force max component initial, final = 0.00371454 2.44311e-08 Final line search alpha, max atom move = 0.5 1.22155e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3304 | 5.3304 | 5.3304 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 0.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Other | | 0.07423 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139654 ave 139654 max 139654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139654 Ave neighs/atom = 1203.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26257 -10.258009 -10.258009 0.49067113 -0.34462565 0.52113812 1.2955009 -10.258009 0 26300 -10.25801 -10.25801 -0.13502576 -0.10332152 -0.068716076 -0.23303967 -10.25801 0 26400 -10.25801 -10.25801 -0.029442949 0.0019761973 -0.084517158 -0.0057878859 -10.25801 0 26500 -10.25801 -10.25801 -0.0037517066 -0.012111414 0.00017878749 0.00067750688 -10.25801 0 26600 -10.25801 -10.25801 -0.00089819466 0.00038532631 0.0019131942 -0.0049931045 -10.25801 0 26700 -10.25801 -10.25801 -7.3824718e-05 -0.0001983285 6.5355043e-05 -8.8500702e-05 -10.25801 0 26800 -10.25801 -10.25801 -0.00034910264 -0.00082738202 9.1167105e-05 -0.00031109302 -10.25801 0 26900 -10.25801 -10.25801 7.1597403e-06 1.9335035e-05 -2.6936106e-06 4.8377964e-06 -10.25801 0 27000 -10.25801 -10.25801 -2.7345353e-07 -3.0065868e-07 -7.0250356e-07 1.8280166e-07 -10.25801 0 27100 -10.25801 -10.25801 1.1913776e-07 1.5663445e-07 9.5367603e-08 1.0541124e-07 -10.25801 0 27200 -10.25801 -10.25801 -8.3012331e-10 -3.0235141e-09 2.5750183e-09 -2.0418741e-09 -10.25801 0 27300 -10.25801 -10.25801 -5.8202218e-11 -8.8169263e-11 1.4832943e-12 -8.7920684e-11 -10.25801 0 27315 -10.25801 -10.25801 -2.282709e-12 -2.8935245e-11 6.9636521e-12 1.5123466e-11 -10.25801 0 Loop time of 16.2444 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2580090212 -10.2580099103 -10.2580099103 Force two-norm initial, final = 0.00383841 1.35385e-13 Force max component initial, final = 0.00338599 7.56284e-14 Final line search alpha, max atom move = 1 7.56284e-14 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085798 | 0.085798 | 0.085798 | 0.0 | 0.53 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.2231 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139606 ave 139606 max 139606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139606 Ave neighs/atom = 1203.5 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 : 27315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27315 -10.257784 -10.257784 0.45153756 -0.2986599 0.47085484 1.1824177 -10.257784 0 27400 -10.257784 -10.257784 0.030829007 -0.017371203 0.11073776 -0.00087953182 -10.257784 0 27500 -10.257784 -10.257784 0.0011220074 0.00078140385 -0.0006560661 0.0032406844 -10.257784 0 27564 -10.257784 -10.257784 0.00031106843 0.00051604869 -0.00030545519 0.00072261177 -10.257784 0 Loop time of 3.83257 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2577836711 -10.2577844098 -10.2577844098 Force two-norm initial, final = 0.00348907 3.05571e-06 Force max component initial, final = 0.00309048 1.88868e-06 Final line search alpha, max atom move = 1 1.88868e-06 Iterations, force evaluations = 249 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7593 | 3.7593 | 3.7593 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.53 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Other | | 0.05259 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139598 ave 139598 max 139598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139598 Ave neighs/atom = 1203.43 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27564 -10.257582 -10.257582 0.3962835 -0.28243545 0.41734653 1.0539394 -10.257582 0 27600 -10.257582 -10.257582 -0.00018682913 -0.015073715 -0.065738733 0.080251961 -10.257582 0 27700 -10.257582 -10.257582 0.013328584 -0.010802581 0.001156296 0.049632038 -10.257582 0 27800 -10.257582 -10.257582 0.0014068758 0.0048990957 -0.0091928894 0.0085144211 -10.257582 0 27900 -10.257582 -10.257582 0.00051677125 0.0028159482 -0.0016666612 0.00040102673 -10.257582 0 28000 -10.257582 -10.257582 0.00057436745 0.001048754 0.00064966138 2.4686993e-05 -10.257582 0 28100 -10.257582 -10.257582 9.4056386e-05 5.5200761e-05 6.7926785e-05 0.00015904161 -10.257582 0 28200 -10.257582 -10.257582 8.055786e-05 -1.9837814e-05 0.00010957696 0.00015193443 -10.257582 0 28271 -10.257582 -10.257582 1.9877294e-08 2.8611466e-08 1.9405965e-08 1.1614452e-08 -10.257582 0 Loop time of 10.8536 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2575817652 -10.2575823631 -10.2575823631 Force two-norm initial, final = 0.00311883 3.91876e-08 Force max component initial, final = 0.00275472 8.20274e-09 Final line search alpha, max atom move = 0.5 4.10137e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.53 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.1486 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139621 ave 139621 max 139621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139621 Ave neighs/atom = 1203.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28271 -10.257403 -10.257403 0.34313269 -0.25918891 0.36429096 0.92429602 -10.257403 0 28300 -10.257404 -10.257404 0.00064621738 0.0064800234 -0.0067984548 0.0022570835 -10.257404 0 28400 -10.257404 -10.257404 0.0016353147 0.006340234 -0.012971799 0.011537509 -10.257404 0 28500 -10.257404 -10.257404 -0.0031030942 -0.0047607505 -0.00071086286 -0.0038376691 -10.257404 0 28600 -10.257404 -10.257404 -0.0002086397 -4.7298122e-05 -0.0001515461 -0.00042707487 -10.257404 0 28626 -10.257404 -10.257404 3.0115344e-07 6.6906425e-07 -2.2057788e-07 4.5497395e-07 -10.257404 0 Loop time of 5.45151 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574034721 -10.2574039414 -10.2574039414 Force two-norm initial, final = 0.00274231 5.86077e-08 Force max component initial, final = 0.0024159 1.50722e-08 Final line search alpha, max atom move = 0.5 7.53609e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3475 | 5.3475 | 5.3475 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028839 | 0.028839 | 0.028839 | 0.0 | 0.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Other | | 0.07477 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139645 ave 139645 max 139645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139645 Ave neighs/atom = 1203.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28626 -10.257249 -10.257249 0.30570255 -0.20950269 0.32040908 0.80620125 -10.257249 0 28700 -10.257249 -10.257249 -0.007546256 -0.0036342831 -0.011464856 -0.0075396289 -10.257249 0 28800 -10.257249 -10.257249 -0.002779015 0.0076508942 -0.0085503966 -0.0074375426 -10.257249 0 28900 -10.257249 -10.257249 -0.0020702456 -0.00027134359 -0.003193827 -0.0027455663 -10.257249 0 29000 -10.257249 -10.257249 -0.00036040531 -0.0003334423 -0.00062471449 -0.00012305915 -10.257249 0 29100 -10.257249 -10.257249 -2.246166e-05 -1.9520879e-05 -2.1866365e-05 -2.5997736e-05 -10.257249 0 29200 -10.257249 -10.257249 -6.6355306e-09 -6.1047611e-09 -4.521601e-09 -9.2802295e-09 -10.257249 0 29206 -10.257249 -10.257249 -3.246846e-09 1.3736656e-08 2.811792e-08 -5.1595113e-08 -10.257249 0 Loop time of 8.93898 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 = -10.2572490063 -10.2572493662 -10.2572493662 Force two-norm initial, final = 0.00238436 1.61963e-10 Force max component initial, final = 0.00210725 1.34859e-10 Final line search alpha, max atom move = 1 1.34859e-10 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7684 | 8.7684 | 8.7684 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047461 | 0.047461 | 0.047461 | 0.0 | 0.53 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.01 Other | | 0.1224 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139685 ave 139685 max 139685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139685 Ave neighs/atom = 1204.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29206 -10.257118 -10.257118 0.26161998 -0.17585316 0.27801802 0.68269508 -10.257118 0 29300 -10.257119 -10.257119 0.0025903103 0.0040463026 0.0040073734 -0.00028274523 -10.257119 0 29400 -10.257119 -10.257119 -0.0040532813 -0.0088070056 -0.0018324219 -0.0015204163 -10.257119 0 29500 -10.257119 -10.257119 0.0047817133 0.0051274155 0.0025912184 0.006626506 -10.257119 0 29600 -10.257119 -10.257119 -0.00011391076 -0.00026480948 -0.00028336847 0.00020644567 -10.257119 0 29700 -10.257119 -10.257119 6.0544615e-07 -0.00018527297 0.00017461989 1.246942e-05 -10.257119 0 29800 -10.257119 -10.257119 3.8065037e-07 -2.955919e-06 3.3777908e-06 7.2007926e-07 -10.257119 0 29900 -10.257119 -10.257119 4.1623211e-08 3.1112962e-08 -6.4222031e-09 1.0017887e-07 -10.257119 0 29910 -10.257119 -10.257119 9.812381e-10 7.0094589e-09 -3.4234421e-09 -6.4230244e-10 -10.257119 0 Loop time of 10.8127 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2571184997 -10.2571187642 -10.2571187642 Force two-norm initial, final = 0.00202541 1.15353e-10 Force max component initial, final = 0.00178445 2.84238e-11 Final line search alpha, max atom move = 0.5 1.42119e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057465 | 0.057465 | 0.057465 | 0.0 | 0.53 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.01 Other | | 0.1483 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139685 ave 139685 max 139685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139685 Ave neighs/atom = 1204.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29910 -10.257012 -10.257012 0.22037539 -0.12951313 0.22933901 0.56130028 -10.257012 0 30000 -10.257012 -10.257012 -0.010741643 -0.0051814477 -0.020022043 -0.0070214391 -10.257012 0 30100 -10.257012 -10.257012 -0.00025753534 -4.7115272e-05 -0.00042369369 -0.00030179707 -10.257012 0 30200 -10.257012 -10.257012 2.3254496e-05 4.3012453e-06 3.9493946e-05 2.5968296e-05 -10.257012 0 30219 -10.257012 -10.257012 9.6215306e-07 2.8266681e-06 2.8463684e-06 -2.7865773e-06 -10.257012 0 Loop time of 4.75285 on 1 procs for 309 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2570121505 -10.2570123363 -10.2570123363 Force two-norm initial, final = 0.00165874 1.70223e-08 Force max component initial, final = 0.00146716 7.44005e-09 Final line search alpha, max atom move = 1 7.44005e-09 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.662 | 4.662 | 4.662 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Other | | 0.06534 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139589 ave 139589 max 139589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139589 Ave neighs/atom = 1203.35 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30219 -10.25693 -10.25693 0.16314049 -0.10991039 0.17058318 0.42874869 -10.25693 0 30300 -10.25693 -10.25693 0.00065796109 -0.0012179154 -0.00062663804 0.0038184367 -10.25693 0 30400 -10.25693 -10.25693 -5.679813e-05 0.00025331673 -0.00084837835 0.00042466723 -10.25693 0 30500 -10.25693 -10.25693 3.5220127e-06 3.8150661e-06 -7.4364492e-06 1.4187421e-05 -10.25693 0 30574 -10.25693 -10.25693 -5.8123258e-10 -2.7979171e-09 4.0438779e-09 -2.9896586e-09 -10.25693 0 Loop time of 5.45716 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2569299857 -10.2569301057 -10.2569301057 Force two-norm initial, final = 0.00127222 5.66213e-10 Force max component initial, final = 0.0011207 1.12976e-10 Final line search alpha, max atom move = 0.5 5.64882e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3529 | 5.3529 | 5.3529 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029113 | 0.029113 | 0.029113 | 0.0 | 0.53 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Other | | 0.07472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139612 ave 139612 max 139612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139612 Ave neighs/atom = 1203.55 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30574 -10.256872 -10.256872 0.1152558 -0.076917767 0.12081331 0.30187184 -10.256872 0 30600 -10.256872 -10.256872 0.053369795 0.04250545 0.085440904 0.032163033 -10.256872 0 30700 -10.256872 -10.256872 0.00054723551 0.00047214319 -0.00098308946 0.0021526528 -10.256872 0 30800 -10.256872 -10.256872 -0.004678651 -0.0089389971 -0.0033163841 -0.0017805718 -10.256872 0 30900 -10.256872 -10.256872 -9.8844635e-05 -2.5808269e-06 -0.00013031457 -0.00016363851 -10.256872 0 31000 -10.256872 -10.256872 2.5615167e-05 2.9933813e-05 2.841705e-05 1.8494639e-05 -10.256872 0 31100 -10.256872 -10.256872 6.6421932e-07 -2.5706304e-06 -1.8794686e-06 6.442757e-06 -10.256872 0 31200 -10.256872 -10.256872 -1.9811385e-06 -2.1416172e-06 -2.0716966e-06 -1.7301018e-06 -10.256872 0 31300 -10.256872 -10.256872 5.9097538e-08 1.3099881e-08 1.2751995e-07 3.667278e-08 -10.256872 0 31309 -10.256872 -10.256872 4.1143465e-09 -1.2127971e-08 -1.5218951e-08 3.9689962e-08 -10.256872 0 Loop time of 11.2885 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256872072 -10.2568721442 -10.2568721442 Force two-norm initial, final = 0.000900932 1.83615e-10 Force max component initial, final = 0.00078906 1.03745e-10 Final line search alpha, max atom move = 0.5 5.18726e-11 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059942 | 0.059942 | 0.059942 | 0.0 | 0.53 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.1551 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139612 ave 139612 max 139612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139612 Ave neighs/atom = 1203.55 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31309 -10.256838 -10.256838 0.07992312 -0.028621537 0.079345914 0.18904498 -10.256838 0 31400 -10.256839 -10.256839 0.0092699807 0.0048899655 0.030863553 -0.0079435764 -10.256839 0 31500 -10.256839 -10.256839 -0.002596989 -0.0032747778 -0.0011272066 -0.0033889825 -10.256839 0 31600 -10.256839 -10.256839 -8.3769532e-05 0.0024630672 -0.0055869147 0.0028725389 -10.256839 0 31674 -10.256839 -10.256839 -6.6964604e-08 -7.2344547e-08 1.4900768e-09 -1.3003934e-07 -10.256839 0 Loop time of 5.60069 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256838486 -10.2568385285 -10.2568385285 Force two-norm initial, final = 0.000566342 6.32618e-09 Force max component initial, final = 0.000494145 1.51404e-09 Final line search alpha, max atom move = 0.5 7.5702e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4937 | 5.4937 | 5.4937 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 0.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Other | | 0.07677 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31674 -10.256829 -10.256829 0.019186309 -0.011166365 0.021386831 0.04733846 -10.256829 0 31700 -10.256829 -10.256829 0.0020355438 0.014583442 -0.0054854665 -0.0029913436 -10.256829 0 31800 -10.256829 -10.256829 -0.0007191857 0.0055539724 -0.0017363667 -0.0059751628 -10.256829 0 31900 -10.256829 -10.256829 -0.0068681583 -0.0024488928 -0.00062165695 -0.017533925 -10.256829 0 32000 -10.256829 -10.256829 -0.0010322789 -0.0015967018 -0.00032183839 -0.0011782965 -10.256829 0 32100 -10.256829 -10.256829 1.7296135e-05 4.1305152e-05 3.6384346e-05 -2.5801093e-05 -10.256829 0 32200 -10.256829 -10.256829 5.1466362e-06 1.5518749e-05 1.024753e-05 -1.0326371e-05 -10.256829 0 32210 -10.256829 -10.256829 3.0129314e-05 1.0825258e-05 1.5153022e-05 6.4409661e-05 -10.256829 0 Loop time of 8.23972 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568292898 -10.2568293159 -10.2568293159 Force two-norm initial, final = 0.00019218 1.7565e-07 Force max component initial, final = 0.000123738 1.68361e-07 Final line search alpha, max atom move = 1 1.68361e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0822 | 8.0822 | 8.0822 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043917 | 0.043917 | 0.043917 | 0.0 | 0.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Other | | 0.1129 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32210 -10.256844 -10.256844 -0.041485612 0.0062795604 -0.036494664 -0.094241732 -10.256844 0 32300 -10.256844 -10.256844 -0.0092806436 0.0050222886 -0.0072258201 -0.0256384 -10.256844 0 32400 -10.256844 -10.256844 -0.0010784276 -0.0030897831 -0.0012140522 0.0010685524 -10.256844 0 32500 -10.256844 -10.256844 -0.00010861475 -0.00018862119 -0.00032692286 0.0001896998 -10.256844 0 32565 -10.256844 -10.256844 -4.4743001e-08 3.6416631e-06 -2.983323e-06 -7.9256912e-07 -10.256844 0 Loop time of 5.46131 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568444561 -10.2568444853 -10.2568444853 Force two-norm initial, final = 0.000298377 1.31385e-07 Force max component initial, final = 0.00024634 3.88622e-08 Final line search alpha, max atom move = 0.5 1.94311e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3572 | 5.3572 | 5.3572 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028958 | 0.028958 | 0.028958 | 0.0 | 0.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Other | | 0.07475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139548 ave 139548 max 139548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139548 Ave neighs/atom = 1203 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32565 -10.256884 -10.256884 -0.054712663 0.070302444 -0.05702863 -0.1774118 -10.256884 0 32600 -10.256884 -10.256884 0.0041185779 -0.029594632 0.025076768 0.016873598 -10.256884 0 32700 -10.256884 -10.256884 -0.007193585 -0.0056762368 -0.0056649192 -0.010239599 -10.256884 0 32800 -10.256884 -10.256884 0.0032924618 0.01199687 -0.0018303039 -0.00028918101 -10.256884 0 32900 -10.256884 -10.256884 0.00159911 0.0008752332 -0.0009052276 0.0048273243 -10.256884 0 33000 -10.256884 -10.256884 -0.00044122504 -0.0015063268 -6.4518625e-05 0.0002471703 -10.256884 0 33100 -10.256884 -10.256884 0.0010622221 0.00043259838 0.00096341319 0.0017906547 -10.256884 0 33200 -10.256884 -10.256884 -0.00095277039 -0.0008340197 -0.0013090732 -0.00071521829 -10.256884 0 33251 -10.256884 -10.256884 0.00023475715 -9.1460957e-05 0.00059709443 0.00019863797 -10.256884 0 Loop time of 10.5375 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568840484 -10.2568840923 -10.2568840923 Force two-norm initial, final = 0.000549361 2.52297e-06 Force max component initial, final = 0.000463738 1.56075e-06 Final line search alpha, max atom move = 1 1.56075e-06 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055923 | 0.055923 | 0.055923 | 0.0 | 0.53 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1446 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33251 -10.256948 -10.256948 -0.12452943 0.087181718 -0.12695508 -0.33381491 -10.256948 0 33300 -10.256948 -10.256948 0.00713243 0.013469322 0.031283768 -0.0233558 -10.256948 0 33400 -10.256948 -10.256948 7.2112308e-05 6.3241642e-05 6.7687197e-05 8.5408085e-05 -10.256948 0 33500 -10.256948 -10.256948 -1.4497907e-05 -1.3556549e-05 -1.4784552e-05 -1.5152619e-05 -10.256948 0 33600 -10.256948 -10.256948 3.2516077e-07 4.0867645e-07 2.0248274e-07 3.6432312e-07 -10.256948 0 33646 -10.256948 -10.256948 5.9010079e-08 4.0107193e-08 3.4844301e-08 1.0207874e-07 -10.256948 0 Loop time of 6.07437 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 = -10.2569479864 -10.2569480668 -10.2569480668 Force two-norm initial, final = 0.000988918 3.35559e-10 Force max component initial, final = 0.00087256 2.66824e-10 Final line search alpha, max atom move = 1 2.66824e-10 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9585 | 5.9585 | 5.9585 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032139 | 0.032139 | 0.032139 | 0.0 | 0.53 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.08324 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139571 ave 139571 max 139571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139571 Ave neighs/atom = 1203.2 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33646 -10.257036 -10.257036 -0.18197511 0.1038695 -0.18333796 -0.46645687 -10.257036 0 33700 -10.257036 -10.257036 0.020584174 0.036369451 0.0080673721 0.017315698 -10.257036 0 33800 -10.257036 -10.257036 -0.0017527559 -0.00051609648 -0.0022035856 -0.0025385857 -10.257036 0 33900 -10.257036 -10.257036 0.0037085706 0.0082758731 0.003224085 -0.0003742463 -10.257036 0 34000 -10.257036 -10.257036 -2.3880445e-07 9.8711029e-08 -1.0366611e-06 2.2153672e-07 -10.257036 0 34013 -10.257036 -10.257036 -5.0563197e-07 -1.8315245e-05 2.1548844e-05 -4.7504951e-06 -10.257036 0 Loop time of 5.63294 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.25703621 -10.2570363435 -10.2570363435 Force two-norm initial, final = 0.00137074 9.02196e-08 Force max component initial, final = 0.00121927 5.6326e-08 Final line search alpha, max atom move = 0.5 2.8163e-08 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5256 | 5.5256 | 5.5256 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 0.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Other | | 0.07708 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34013 -10.257149 -10.257149 -0.21993827 0.15296005 -0.22669082 -0.58608404 -10.257149 0 34100 -10.257149 -10.257149 -0.00038333482 -0.00096859578 -0.015281652 0.015100243 -10.257149 0 34200 -10.257149 -10.257149 0.0081652763 0.0065519822 0.013516919 0.0044269277 -10.257149 0 34267 -10.257149 -10.257149 -0.00068559484 -0.0016962651 0.00064040241 -0.0010009218 -10.257149 0 Loop time of 3.9131 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2571486043 -10.2571488049 -10.2571488049 Force two-norm initial, final = 0.00172969 5.55192e-06 Force max component initial, final = 0.00153195 4.43378e-06 Final line search alpha, max atom move = 1 4.43378e-06 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8381 | 3.8381 | 3.8381 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.53 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Other | | 0.05396 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34267 -10.257285 -10.257285 -0.26463884 0.1905389 -0.27267432 -0.71178111 -10.257285 0 34300 -10.257285 -10.257285 0.0053428959 0.0051679457 0.0098956467 0.00096509536 -10.257285 0 34400 -10.257285 -10.257285 -0.00010016006 -8.8503216e-05 0.00067596738 -0.00088794433 -10.257285 0 34500 -10.257285 -10.257285 -2.8773575e-06 -3.2860616e-06 8.3984596e-07 -6.185857e-06 -10.257285 0 34600 -10.257285 -10.257285 -1.3157211e-06 -1.3161431e-06 -9.3922008e-07 -1.6918002e-06 -10.257285 0 34601 -10.257285 -10.257285 7.5851801e-07 5.7197528e-07 4.1565532e-06 -2.4529745e-06 -10.257285 0 Loop time of 5.13462 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2572850602 -10.2572853434 -10.2572853434 Force two-norm initial, final = 0.00209931 1.28359e-08 Force max component initial, final = 0.00186049 1.08645e-08 Final line search alpha, max atom move = 1 1.08645e-08 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0366 | 5.0366 | 5.0366 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 0.53 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.07042 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34601 -10.257445 -10.257445 -0.30446442 0.22345849 -0.32585663 -0.81099511 -10.257445 0 34700 -10.257446 -10.257446 0.0072900855 0.0078300914 -0.00070825483 0.01474842 -10.257446 0 34800 -10.257446 -10.257446 0.00057515937 0.00097108916 0.00074360299 1.0785961e-05 -10.257446 0 34820 -10.257446 -10.257446 -3.3645735e-06 -1.7484953e-06 -1.4753475e-05 6.4082494e-06 -10.257446 0 Loop time of 3.37772 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574454512 -10.2574458295 -10.2574458295 Force two-norm initial, final = 0.00241154 1.0953e-07 Force max component initial, final = 0.0021198 3.85627e-08 Final line search alpha, max atom move = 0.5 1.92814e-08 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3132 | 3.3132 | 3.3132 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 0.53 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Other | | 0.04627 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14181 ave 14181 max 14181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34820 -10.25763 -10.25763 -0.36039554 0.25221052 -0.37544456 -0.95795259 -10.25763 0 34900 -10.25763 -10.25763 -0.0012390239 0.0048864789 -0.011807236 0.0032036854 -10.25763 0 35000 -10.25763 -10.25763 0.0078307954 0.008036034 0.00091366909 0.014542683 -10.25763 0 35100 -10.25763 -10.25763 -0.00016068778 0.0004245316 -0.00155128 0.00064468502 -10.25763 0 35170 -10.25763 -10.25763 0.00013823693 0.00025770199 -0.0001549272 0.00031193599 -10.25763 0 Loop time of 5.39153 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2576295968 -10.2576300932 -10.2576300932 Force two-norm initial, final = 0.00282826 1.14493e-06 Force max component initial, final = 0.0025039 8.15341e-07 Final line search alpha, max atom move = 1 8.15341e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2884 | 5.2884 | 5.2884 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Other | | 0.07402 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139634 ave 139634 max 139634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139634 Ave neighs/atom = 1203.74 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35170 -10.257837 -10.257837 -0.40939183 0.28024032 -0.42221086 -1.0862049 -10.257837 0 35200 -10.257838 -10.257838 -0.0067380017 -0.010229475 -0.0036036347 -0.0063808955 -10.257838 0 35300 -10.257838 -10.257838 -0.00074940757 0.00070177849 -0.0011596312 -0.00179037 -10.257838 0 35400 -10.257838 -10.257838 -0.00037621344 -0.0012892825 0.0010934254 -0.00093278319 -10.257838 0 35500 -10.257838 -10.257838 -2.5276519e-06 4.9349521e-06 -7.1388305e-06 -5.3790773e-06 -10.257838 0 35530 -10.257838 -10.257838 6.2250793e-09 2.5539524e-06 -1.8053101e-06 -7.29967e-07 -10.257838 0 Loop time of 5.53743 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578373249 -10.2578379519 -10.2578379519 Force two-norm initial, final = 0.00319886 1.04566e-08 Force max component initial, final = 0.00283909 6.67532e-09 Final line search alpha, max atom move = 0.5 3.33766e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4315 | 5.4315 | 5.4315 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029284 | 0.029284 | 0.029284 | 0.0 | 0.53 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.01 Other | | 0.07618 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35530 -10.258068 -10.258068 -0.45181461 0.31897835 -0.47466418 -1.199758 -10.258068 0 35600 -10.258069 -10.258069 -0.0032713826 -0.0038795395 0.023609742 -0.02954435 -10.258069 0 35700 -10.258069 -10.258069 -0.0018152202 -0.0078020139 -0.010638324 0.012994677 -10.258069 0 35800 -10.258069 -10.258069 -0.0024771193 0.010977523 0.0015417218 -0.019950603 -10.258069 0 35900 -10.258069 -10.258069 -0.0022094945 -0.011982314 0.0064699116 -0.0011160813 -10.258069 0 36000 -10.258069 -10.258069 0.00071109533 6.8842544e-05 0.00047308629 0.0015913572 -10.258069 0 36066 -10.258069 -10.258069 -9.8688875e-06 -7.419831e-06 -1.347997e-05 -8.7068615e-06 -10.258069 0 Loop time of 8.24632 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2580684312 -10.258069198 -10.258069198 Force two-norm initial, final = 0.00354689 5.30852e-08 Force max component initial, final = 0.00313585 3.52326e-08 Final line search alpha, max atom move = 1 3.52326e-08 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0891 | 8.0891 | 8.0891 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 0.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Other | | 0.1129 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139570 ave 139570 max 139570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139570 Ave neighs/atom = 1203.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36066 -10.258323 -10.258323 -0.49662724 0.35265146 -0.52430437 -1.3182288 -10.258323 0 36100 -10.258323 -10.258323 -0.00071270161 -0.0046287238 -0.0036368427 0.0061274617 -10.258323 0 36200 -10.258324 -10.258324 -0.0059184739 -0.011937082 -0.011579675 0.0057613358 -10.258324 0 36300 -10.258324 -10.258324 -0.00036130846 -0.00036539302 -0.00059997314 -0.00011855922 -10.258324 0 36385 -10.258324 -10.258324 0.00019900677 0.00011985262 0.00026946347 0.00020770421 -10.258324 0 Loop time of 4.88742 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583226074 -10.2583235293 -10.2583235293 Force two-norm initial, final = 0.00390061 9.84701e-07 Force max component initial, final = 0.00344544 7.04284e-07 Final line search alpha, max atom move = 1 7.04284e-07 Iterations, force evaluations = 319 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7939 | 4.7939 | 4.7939 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 0.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.06706 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36385 -10.2586 -10.2586 -0.54052943 0.38666814 -0.57366357 -1.4345929 -10.2586 0 36400 -10.258601 -10.258601 -0.0046565354 0.027119356 -0.00010115635 -0.040987806 -10.258601 0 36500 -10.258601 -10.258601 -0.0026782796 0.011675522 -0.0033848992 -0.016325461 -10.258601 0 36600 -10.258601 -10.258601 -0.0062019064 -0.0092862025 -0.00040770637 -0.0089118104 -10.258601 0 36700 -10.258601 -10.258601 -0.00087160593 -0.0019906991 -0.00026240055 -0.00036171815 -10.258601 0 36800 -10.258601 -10.258601 1.9193574e-05 6.0974945e-05 1.2381035e-06 -4.6323265e-06 -10.258601 0 36900 -10.258601 -10.258601 -8.2501862e-06 1.8912164e-05 -4.2115084e-05 -1.5476389e-06 -10.258601 0 37000 -10.258601 -10.258601 3.8102104e-05 3.5926861e-05 4.1393317e-05 3.6986133e-05 -10.258601 0 37098 -10.258601 -10.258601 6.4079007e-08 -6.5994682e-07 -4.3927038e-07 1.2914542e-06 -10.258601 0 Loop time of 10.9362 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2585995585 -10.2586006476 -10.2586006476 Force two-norm initial, final = 0.00424927 6.66815e-09 Force max component initial, final = 0.00374952 3.37541e-09 Final line search alpha, max atom move = 0.5 1.68771e-09 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 0.53 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.01 Other | | 0.1499 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139610 ave 139610 max 139610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139610 Ave neighs/atom = 1203.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37098 -10.258899 -10.258899 -0.57456983 0.43364999 -0.61014012 -1.5472194 -10.258899 0 37100 -10.258899 -10.258899 -0.1105073 -0.19926404 -0.15837609 0.026118229 -10.258899 0 37200 -10.2589 -10.2589 -0.0041648006 0.0017795821 0.00021290902 -0.014486893 -10.2589 0 37300 -10.2589 -10.2589 0.00025846956 0.0040653791 0.0035649096 -0.0068548801 -10.2589 0 37400 -10.2589 -10.2589 0.0058989063 0.010789757 0.0094946259 -0.0025876637 -10.2589 0 37500 -10.2589 -10.2589 -0.0012013161 -0.0014866972 0.0020691598 -0.004186411 -10.2589 0 37600 -10.2589 -10.2589 0.0010459766 7.6827517e-05 0.0023527172 0.00070838501 -10.2589 0 37700 -10.2589 -10.2589 -0.00033167739 -0.00027367616 -0.00046753263 -0.00025382339 -10.2589 0 37800 -10.2589 -10.2589 1.2292006e-05 3.1206523e-05 -5.7836186e-06 1.1453115e-05 -10.2589 0 37900 -10.2589 -10.2589 7.4956984e-07 3.061113e-06 -1.8021417e-06 9.8973815e-07 -10.2589 0 38000 -10.2589 -10.2589 2.2633008e-06 -1.6312612e-07 4.82876e-06 2.1242686e-06 -10.2589 0 38100 -10.2589 -10.2589 1.6810861e-06 2.2198777e-06 1.1121041e-06 1.7112764e-06 -10.2589 0 38153 -10.2589 -10.2589 1.3658009e-08 1.36617e-07 -8.6893751e-08 -8.7492274e-09 -10.2589 0 Loop time of 16.1952 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588989571 -10.2589002227 -10.2589002227 Force two-norm initial, final = 0.00458542 6.22472e-10 Force max component initial, final = 0.00404381 3.57052e-10 Final line search alpha, max atom move = 0.5 1.78526e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.886 | 15.886 | 15.886 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086245 | 0.086245 | 0.086245 | 0.0 | 0.53 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.01 Other | | 0.222 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139644 ave 139644 max 139644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139644 Ave neighs/atom = 1203.83 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38153 -10.25922 -10.25922 -0.6044311 0.48946192 -0.67097149 -1.6317837 -10.25922 0 38200 -10.259222 -10.259222 0.054440972 0.09630055 0.0760595 -0.0090371348 -10.259222 0 38300 -10.259222 -10.259222 0.00073687701 0.0020116213 0.0009656754 -0.0007666657 -10.259222 0 38400 -10.259222 -10.259222 0.00015615119 0.00026607763 0.00014671395 5.5661997e-05 -10.259222 0 38500 -10.259222 -10.259222 0.00051097463 0.00043761057 0.00057828188 0.00051703143 -10.259222 0 38508 -10.259222 -10.259222 3.6378975e-08 1.7525725e-06 -1.3919177e-06 -2.5151785e-07 -10.259222 0 Loop time of 5.46628 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2592204928 -10.259221937 -10.259221937 Force two-norm initial, final = 0.00488575 7.96475e-08 Force max component initial, final = 0.00426474 1.95051e-08 Final line search alpha, max atom move = 0.5 9.75256e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3621 | 5.3621 | 5.3621 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 0.53 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Other | | 0.07478 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139652 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 1203.9 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38508 -10.259564 -10.259564 -0.67452924 0.49055296 -0.73054332 -1.7835974 -10.259564 0 38600 -10.259565 -10.259565 -0.00097536856 -0.032175598 0.029520898 -0.00027140485 -10.259565 0 38700 -10.259565 -10.259565 -0.0078805267 -0.0038591081 -0.011086425 -0.0086960474 -10.259565 0 38800 -10.259565 -10.259565 -0.0024733108 0.00014522752 -0.0055272239 -0.0020379361 -10.259565 0 38900 -10.259565 -10.259565 0.0020071794 0.0019821346 0.0041417545 -0.00010235085 -10.259565 0 39000 -10.259565 -10.259565 -0.00079468291 -0.0012442659 -0.00094177534 -0.00019800748 -10.259565 0 39056 -10.259565 -10.259565 -7.7981349e-07 2.337879e-06 -5.5618294e-06 8.8450994e-07 -10.259565 0 Loop time of 8.42088 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2595637737 -10.2595654315 -10.2595654315 Force two-norm initial, final = 0.0053031 1.65816e-08 Force max component initial, final = 0.00466141 1.45355e-08 Final line search alpha, max atom move = 1 1.45355e-08 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2602 | 8.2602 | 8.2602 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.53 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Other | | 0.1154 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139644 ave 139644 max 139644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139644 Ave neighs/atom = 1203.83 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39056 -10.259928 -10.259928 -0.69916249 0.54651377 -0.77231902 -1.8716822 -10.259928 0 39100 -10.25993 -10.25993 0.0091097809 0.014860957 0.016336104 -0.0038677178 -10.25993 0 39200 -10.25993 -10.25993 9.7035549e-05 -0.00014717024 -0.00031237659 0.00075065347 -10.25993 0 39300 -10.25993 -10.25993 -0.00010382758 0.00019913775 -0.00011885793 -0.00039176255 -10.25993 0 39400 -10.25993 -10.25993 1.6116604e-05 9.5326208e-06 1.6966843e-05 2.1850348e-05 -10.25993 0 39416 -10.25993 -10.25993 5.7148579e-09 1.6798353e-07 -3.6433801e-07 2.1349905e-07 -10.25993 0 Loop time of 5.51631 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.259928251 -10.2599301056 -10.2599301056 Force two-norm initial, final = 0.00559297 2.57041e-09 Force max component initial, final = 0.00489151 9.52153e-10 Final line search alpha, max atom move = 0.5 4.76076e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4111 | 5.4111 | 5.4111 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029275 | 0.029275 | 0.029275 | 0.0 | 0.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Other | | 0.07546 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139644 ave 139644 max 139644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139644 Ave neighs/atom = 1203.83 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39416 -10.260313 -10.260313 -0.747944 0.56011886 -0.82276851 -1.9811824 -10.260313 0 39500 -10.260315 -10.260315 -0.035749587 -0.12633122 0.0027760361 0.016306423 -10.260315 0 39600 -10.260315 -10.260315 -0.0010202255 -0.0011177032 -0.0015884773 -0.00035449594 -10.260315 0 39700 -10.260315 -10.260315 -2.2531392e-05 -1.7511809e-05 -3.5067981e-05 -1.5014386e-05 -10.260315 0 39771 -10.260315 -10.260315 -1.9473947e-09 -5.3005222e-08 2.083567e-08 2.6327368e-08 -10.260315 0 Loop time of 5.46167 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.260313362 -10.2603154317 -10.2603154317 Force two-norm initial, final = 0.00591232 3.86892e-09 Force max component initial, final = 0.00517755 9.29746e-10 Final line search alpha, max atom move = 0.5 4.64873e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.357 | 5.357 | 5.357 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028945 | 0.028945 | 0.028945 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Other | | 0.07533 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14179 ave 14179 max 14179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139620 ave 139620 max 139620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139620 Ave neighs/atom = 1203.62 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39771 -10.260718 -10.260718 -0.78590594 0.59497792 -0.87159255 -2.0811032 -10.260718 0 39800 -10.260721 -10.260721 0.38387347 0.32663709 0.51741059 0.30757274 -10.260721 0 39900 -10.260721 -10.260721 0.021291418 0.065576278 0.010301813 -0.012003837 -10.260721 0 40000 -10.260721 -10.260721 -0.00036515926 -0.00065908969 0.0027970275 -0.0032334156 -10.260721 0 40100 -10.260721 -10.260721 -1.4047016e-05 4.4834947e-05 1.0994044e-05 -9.7970039e-05 -10.260721 0 40126 -10.260721 -10.260721 -3.5988493e-07 7.312255e-07 -1.6922862e-06 -1.1859415e-07 -10.260721 0 Loop time of 5.46775 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2607184924 -10.2607207774 -10.2607207774 Force two-norm initial, final = 0.00622169 1.31404e-07 Force max component initial, final = 0.00543854 2.58907e-08 Final line search alpha, max atom move = 0.5 1.29453e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3635 | 5.3635 | 5.3635 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 0.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Other | | 0.07495 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139614 ave 139614 max 139614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139614 Ave neighs/atom = 1203.57 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40126 -10.261143 -10.261143 -0.82715835 0.6196862 -0.92096894 -2.1801923 -10.261143 0 40200 -10.261145 -10.261145 -0.035286124 0.014871479 -0.024057189 -0.096672661 -10.261145 0 40300 -10.261145 -10.261145 0.0097361861 -0.0032259063 0.0097645756 0.022669889 -10.261145 0 40400 -10.261145 -10.261145 -0.0017692543 -0.0016788411 0.00070240408 -0.004331326 -10.261145 0 40500 -10.261145 -10.261145 0.0018388344 0.0050736671 0.0014867582 -0.0010439222 -10.261145 0 40600 -10.261145 -10.261145 -5.6102092e-06 2.3725284e-05 -9.815569e-06 -3.0740343e-05 -10.261145 0 40700 -10.261145 -10.261145 -3.7739459e-06 -3.5935906e-06 -5.0206285e-06 -2.7076185e-06 -10.261145 0 40800 -10.261145 -10.261145 5.0420923e-09 1.0276706e-08 -5.2351434e-08 5.7201005e-08 -10.261145 0 40835 -10.261145 -10.261145 1.5612783e-10 -1.8740002e-09 -1.4216372e-09 3.7640209e-09 -10.261145 0 Loop time of 10.875 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611429332 -10.2611454381 -10.2611454381 Force two-norm initial, final = 0.00652274 3.25786e-11 Force max component initial, final = 0.00569734 9.83629e-12 Final line search alpha, max atom move = 0.5 4.91815e-12 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.663 | 10.663 | 10.663 | 0.0 | 98.05 Neigh | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 0.03 Comm | 0.058055 | 0.058055 | 0.058055 | 0.0 | 0.53 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.01 Other | | 0.1493 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139084 ave 139084 max 139084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139084 Ave neighs/atom = 1199 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 : 40835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40835 -10.261586 -10.261586 -0.85101726 0.67098318 -0.95683145 -2.2672035 -10.261586 0 40900 -10.261589 -10.261589 0.015782891 0.011453842 -0.094134639 0.13002947 -10.261589 0 41000 -10.261589 -10.261589 -0.071515534 -0.013730363 -0.069711788 -0.13110445 -10.261589 0 41100 -10.261589 -10.261589 0.0043406968 0.0074104104 0.0056957286 -8.4048545e-05 -10.261589 0 41200 -10.261589 -10.261589 -0.00042304436 -5.2962071e-05 -0.0030270697 0.0018108987 -10.261589 0 41247 -10.261589 -10.261589 -0.0002381745 -0.00054987318 0.0001782809 -0.00034293122 -10.261589 0 Loop time of 6.33815 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2615859705 -10.2615886899 -10.2615886899 Force two-norm initial, final = 0.0068002 2.25533e-06 Force max component initial, final = 0.00592455 1.43684e-06 Final line search alpha, max atom move = 1 1.43684e-06 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2132 | 6.2132 | 6.2132 | 0.0 | 98.03 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.06 Comm | 0.033776 | 0.033776 | 0.033776 | 0.0 | 0.53 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Other | | 0.0869 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139630 ave 139630 max 139630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139630 Ave neighs/atom = 1203.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41247 -10.262047 -10.262047 -0.87179234 0.72063858 -1.0088843 -2.3271313 -10.262047 0 41300 -10.26205 -10.26205 -0.076995925 -0.098668075 -0.055654533 -0.076665166 -10.26205 0 41400 -10.26205 -10.26205 0.014344898 0.053169602 0.0027224767 -0.012857384 -10.26205 0 41500 -10.26205 -10.26205 -0.0048942161 -0.014620875 -0.013856949 0.013795176 -10.26205 0 41600 -10.26205 -10.26205 -0.0077060699 0.0081658712 -0.018454308 -0.012829773 -10.26205 0 41700 -10.26205 -10.26205 -0.0090529108 -0.011077072 -0.0044583206 -0.011623339 -10.26205 0 41800 -10.26205 -10.26205 -0.00089231829 -0.00076901481 0.00014282323 -0.0020507633 -10.26205 0 41900 -10.26205 -10.26205 -3.9826656e-05 -3.0511514e-05 -7.6522478e-05 -1.2445975e-05 -10.26205 0 41953 -10.26205 -10.26205 -3.9907166e-09 1.0665218e-08 -2.667505e-08 4.0376821e-09 -10.26205 0 Loop time of 10.8654 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2620467702 -10.2620496985 -10.2620496985 Force two-norm initial, final = 0.00703096 1.21783e-08 Force max component initial, final = 0.00608097 2.7649e-09 Final line search alpha, max atom move = 0.5 1.38245e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.654 | 10.654 | 10.654 | 0.0 | 98.05 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.03 Comm | 0.057918 | 0.057918 | 0.057918 | 0.0 | 0.53 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.01 Other | | 0.149 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139630 ave 139630 max 139630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139630 Ave neighs/atom = 1203.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41953 -10.262524 -10.262524 -0.91558005 0.73644914 -1.0598832 -2.4233061 -10.262524 0 42000 -10.262527 -10.262527 0.016061989 -0.0088368961 -0.053982658 0.11100552 -10.262527 0 42100 -10.262528 -10.262528 0.016637608 0.042103827 0.024635719 -0.016826721 -10.262528 0 42200 -10.262528 -10.262528 -0.0079933715 -0.0078792886 -0.010477261 -0.0056235651 -10.262528 0 42300 -10.262528 -10.262528 0.0025226123 0.0027024258 -0.00055652642 0.0054219374 -10.262528 0 42400 -10.262528 -10.262528 -6.4968134e-05 -3.8801633e-05 -0.00011293862 -4.316415e-05 -10.262528 0 42500 -10.262528 -10.262528 9.4309829e-06 2.0051923e-05 -6.3747333e-06 1.4615759e-05 -10.262528 0 42600 -10.262528 -10.262528 2.0888633e-06 -4.090759e-06 1.02017e-05 1.5564864e-07 -10.262528 0 42700 -10.262528 -10.262528 9.8268638e-07 8.2631446e-07 1.6447592e-06 4.7698548e-07 -10.262528 0 42800 -10.262528 -10.262528 6.9840178e-08 9.2448133e-08 9.9427102e-08 1.76453e-08 -10.262528 0 42900 -10.262528 -10.262528 -5.5534181e-10 -1.2143937e-09 5.0855499e-09 -5.5371816e-09 -10.262528 0 43000 -10.262528 -10.262528 9.7656494e-11 -7.1137922e-12 1.192741e-10 1.8080917e-10 -10.262528 0 43016 -10.262528 -10.262528 -2.1854149e-11 2.665586e-11 -6.0263796e-11 -3.1954512e-11 -10.262528 0 Loop time of 16.3244 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2625244707 -10.2625276153 -10.2625276153 Force two-norm initial, final = 0.00731919 2.23243e-13 Force max component initial, final = 0.00633209 1.57465e-13 Final line search alpha, max atom move = 1 1.57465e-13 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.008 | 16.008 | 16.008 | 0.0 | 98.07 Neigh | 0.00372 | 0.00372 | 0.00372 | 0.0 | 0.02 Comm | 0.086951 | 0.086951 | 0.086951 | 0.0 | 0.53 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.2239 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14178 ave 14178 max 14178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139646 ave 139646 max 139646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139646 Ave neighs/atom = 1203.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43016 -10.263018 -10.263018 -0.9511201 0.77830884 -1.1166455 -2.5150236 -10.263018 0 43100 -10.263021 -10.263021 0.061461598 -0.033671711 -0.036770568 0.25482707 -10.263021 0 43200 -10.263021 -10.263021 0.028945382 0.029881002 0.041023467 0.015931677 -10.263021 0 43300 -10.263021 -10.263021 0.0012072873 0.0049396853 0.0043345465 -0.00565237 -10.263021 0 43400 -10.263021 -10.263021 0.0011093315 0.0023879056 0.0020139037 -0.0010738149 -10.263021 0 43500 -10.263021 -10.263021 -0.00039274044 -0.0016766553 0.00080973126 -0.00031129728 -10.263021 0 43600 -10.263021 -10.263021 -0.00083263329 -0.0014531097 0.00027625156 -0.0013210417 -10.263021 0 43619 -10.263021 -10.263021 -0.00061202234 0.00039855453 -0.0013742776 -0.00086034391 -10.263021 0 Loop time of 9.28394 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2630179793 -10.2630213378 -10.2630213378 Force two-norm initial, final = 0.00762066 4.41878e-06 Force max component initial, final = 0.00657154 3.59079e-06 Final line search alpha, max atom move = 1 3.59079e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.103 | 9.103 | 9.103 | 0.0 | 98.05 Neigh | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 0.04 Comm | 0.049594 | 0.049594 | 0.049594 | 0.0 | 0.53 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.1269 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139638 ave 139638 max 139638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139638 Ave neighs/atom = 1203.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43619 -10.263526 -10.263526 -0.97864598 0.81666334 -1.1661697 -2.5864315 -10.263526 0 43700 -10.26353 -10.26353 0.099408511 0.10270827 0.035777919 0.15973934 -10.26353 0 43800 -10.26353 -10.26353 0.070102889 0.13445061 0.08330569 -0.0074476346 -10.26353 0 43900 -10.26353 -10.26353 0.0002972954 0.0011349394 0.0038740854 -0.0041171385 -10.26353 0 44000 -10.26353 -10.26353 -0.00019961957 -0.00055254629 0.0018889764 -0.0019352888 -10.26353 0 44100 -10.26353 -10.26353 -3.283506e-06 -0.00017280544 -3.2572158e-05 0.00019552708 -10.26353 0 44200 -10.26353 -10.26353 2.7373213e-05 0.00012397189 3.0077418e-06 -4.4859996e-05 -10.26353 0 44232 -10.26353 -10.26353 2.1384885e-05 2.4878071e-05 2.6798714e-05 1.2477871e-05 -10.26353 0 Loop time of 9.4266 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 = -10.2635261467 -10.263529705 -10.263529705 Force two-norm initial, final = 0.00786628 1.07712e-07 Force max component initial, final = 0.00675791 7.00189e-08 Final line search alpha, max atom move = 1 7.00189e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2425 | 9.2425 | 9.2425 | 0.0 | 98.05 Neigh | 0.0037711 | 0.0037711 | 0.0037711 | 0.0 | 0.04 Comm | 0.050315 | 0.050315 | 0.050315 | 0.0 | 0.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.01 Other | | 0.1293 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44232 -10.264048 -10.264048 -1.0088024 0.84159641 -1.216633 -2.6513707 -10.264048 0 44300 -10.264051 -10.264051 -0.079279274 -0.026554018 0.0077360697 -0.21901988 -10.264051 0 44400 -10.264051 -10.264051 -0.049353288 -0.021459635 -0.05231095 -0.074289281 -10.264051 0 44500 -10.264051 -10.264051 -0.015653558 -0.018992926 -0.011037004 -0.016930743 -10.264051 0 44600 -10.264051 -10.264051 6.1466367e-05 -0.00019803251 0.00052287495 -0.00014044334 -10.264051 0 44700 -10.264051 -10.264051 0.0030443847 -0.0026880254 0.0074948454 0.0043263341 -10.264051 0 44800 -10.264051 -10.264051 0.00062346635 0.001705093 -0.0018131707 0.0019784767 -10.264051 0 44900 -10.264051 -10.264051 2.3386343e-06 -0.0012546338 0.00011324056 0.0011484091 -10.264051 0 45000 -10.264051 -10.264051 0.00012587126 0.00013230754 0.00011670377 0.00012860248 -10.264051 0 45100 -10.264051 -10.264051 1.6941062e-06 -6.0586199e-06 4.1289473e-06 7.0119913e-06 -10.264051 0 45200 -10.264051 -10.264051 -7.0515819e-08 -4.5729294e-08 -1.5716008e-07 -8.6580815e-09 -10.264051 0 45300 -10.264051 -10.264051 9.057063e-09 2.4574592e-09 8.2769289e-09 1.6436801e-08 -10.264051 0 45303 -10.264051 -10.264051 1.5340803e-10 6.6207478e-10 2.795017e-10 -4.8135239e-10 -10.264051 0 Loop time of 16.4662 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2640477486 -10.2640514926 -10.2640514926 Force two-norm initial, final = 0.00808846 5.88915e-12 Force max component initial, final = 0.00692735 1.72974e-12 Final line search alpha, max atom move = 0.5 8.64871e-13 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.148 | 16.148 | 16.148 | 0.0 | 98.07 Neigh | 0.0037711 | 0.0037711 | 0.0037711 | 0.0 | 0.02 Comm | 0.087288 | 0.087288 | 0.087288 | 0.0 | 0.53 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.2261 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139663 ave 139663 max 139663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139663 Ave neighs/atom = 1203.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45303 -10.264581 -10.264581 -1.0242574 0.89345997 -1.259757 -2.7064751 -10.264581 0 45400 -10.264585 -10.264585 0.057166726 0.082990265 0.10329234 -0.014782426 -10.264585 0 45500 -10.264585 -10.264585 0.045885534 0.093844715 0.05611819 -0.012306305 -10.264585 0 45600 -10.264585 -10.264585 0.003630818 0.0048955031 0.0063746161 -0.00037766533 -10.264585 0 45700 -10.264585 -10.264585 -0.0021209307 -0.0020295476 -0.00047126138 -0.003861983 -10.264585 0 45788 -10.264585 -10.264585 2.2107472e-05 3.2053024e-05 3.0939482e-06 3.1175445e-05 -10.264585 0 Loop time of 7.46257 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2645814435 -10.2645853563 -10.2645853563 Force two-norm initial, final = 0.00829995 1.94719e-07 Force max component initial, final = 0.00707108 8.3739e-08 Final line search alpha, max atom move = 0.5 4.18695e-08 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3159 | 7.3159 | 7.3159 | 0.0 | 98.03 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 0.05 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 0.54 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.01 Other | | 0.1022 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139663 ave 139663 max 139663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139663 Ave neighs/atom = 1203.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45788 -10.265126 -10.265126 -1.0526129 0.94627252 -1.3065888 -2.7975224 -10.265126 0 45800 -10.265129 -10.265129 0.16062562 0.75126482 0.16701915 -0.43640709 -10.265129 0 45900 -10.26513 -10.26513 0.21645276 0.20204494 0.25882593 0.18848741 -10.26513 0 46000 -10.26513 -10.26513 0.019818562 -0.036367517 -0.0073324098 0.10315561 -10.26513 0 46100 -10.26513 -10.26513 -0.014503812 -0.016269841 -0.022247619 -0.0049939772 -10.26513 0 46200 -10.26513 -10.26513 -0.0021678295 0.0022155301 -0.0082381762 -0.00048084252 -10.26513 0 46300 -10.26513 -10.26513 1.8138038e-05 1.8502479e-05 -9.0300024e-05 0.00012621166 -10.26513 0 46335 -10.26513 -10.26513 4.0756375e-05 3.0277051e-05 0.00010176813 -9.7760587e-06 -10.26513 0 Loop time of 8.42911 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2651257872 -10.2651298731 -10.2651298731 Force two-norm initial, final = 0.00859596 3.7429e-07 Force max component initial, final = 0.00730871 2.6587e-07 Final line search alpha, max atom move = 1 2.6587e-07 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2643 | 8.2643 | 8.2643 | 0.0 | 98.05 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.05 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.53 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Other | | 0.1156 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139679 ave 139679 max 139679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139679 Ave neighs/atom = 1204.13 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46335 -10.265679 -10.265679 -1.0715044 0.94993573 -1.3534824 -2.8109664 -10.265679 0 46400 -10.265683 -10.265683 -0.11376346 -0.09217218 -0.084594708 -0.16452348 -10.265683 0 46500 -10.265683 -10.265683 0.044254245 0.11323705 0.066189708 -0.046664019 -10.265683 0 46600 -10.265683 -10.265683 0.022585965 0.01352857 0.02547897 0.028750356 -10.265683 0 46700 -10.265683 -10.265683 0.0027621013 0.00027949022 0.0084644235 -0.00045760966 -10.265683 0 46800 -10.265683 -10.265683 -0.00013138867 0.00048070677 -0.0004993024 -0.00037557039 -10.265683 0 46815 -10.265683 -10.265683 0.00015065034 -0.0004836657 0.0005229408 0.00041267593 -10.265683 0 Loop time of 7.39438 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.265679212 -10.2656834205 -10.2656834205 Force two-norm initial, final = 0.00868249 2.16147e-06 Force max component initial, final = 0.00734357 1.36614e-06 Final line search alpha, max atom move = 1 1.36614e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2493 | 7.2493 | 7.2493 | 0.0 | 98.04 Neigh | 0.0037651 | 0.0037651 | 0.0037651 | 0.0 | 0.05 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 0.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Other | | 0.1012 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14177 ave 14177 max 14177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46815 -10.26624 -10.26624 -1.0757217 1.000798 -1.3967962 -2.8311668 -10.26624 0 46900 -10.266244 -10.266244 -0.031014703 -0.097074365 -0.13942197 0.14345222 -10.266244 0 47000 -10.266244 -10.266244 -0.12734094 -0.087430648 -0.12687094 -0.16772122 -10.266244 0 47100 -10.266244 -10.266244 0.0023642459 0.0061484986 0.010500654 -0.0095564149 -10.266244 0 47200 -10.266244 -10.266244 -0.014519901 -0.0106431 -0.013934224 -0.018982379 -10.266244 0 47278 -10.266244 -10.266244 9.5378865e-05 0.00011441868 6.2167038e-05 0.00010955088 -10.266244 0 Loop time of 7.13462 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.26623986 -10.2662441685 -10.2662441685 Force two-norm initial, final = 0.00881572 5.45174e-07 Force max component initial, final = 0.00739608 2.98887e-07 Final line search alpha, max atom move = 1 2.98887e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9945 | 6.9945 | 6.9945 | 0.0 | 98.04 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.05 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 0.53 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.09782 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14189 ave 14189 max 14189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47278 -10.266806 -10.266806 -1.0795361 1.0531786 -1.441318 -2.8504688 -10.266806 0 47300 -10.266809 -10.266809 0.15678617 0.13871013 0.062861448 0.26878693 -10.266809 0 47400 -10.26681 -10.26681 -0.046659831 -0.091114328 -0.060528077 0.011662913 -10.26681 0 47500 -10.26681 -10.26681 -0.0048066817 0.0059330463 0.016955309 -0.037308401 -10.26681 0 47600 -10.26681 -10.26681 0.0052293555 0.0034498491 0.003497988 0.0087402293 -10.26681 0 47700 -10.26681 -10.26681 -0.00032817117 -0.00040997477 -0.00016272458 -0.00041181418 -10.26681 0 47800 -10.26681 -10.26681 -5.8261195e-05 -2.4637864e-05 -2.5075633e-05 -0.00012507009 -10.26681 0 47900 -10.26681 -10.26681 -2.2800854e-06 -3.456506e-07 -5.6748179e-06 -8.1978773e-07 -10.26681 0 47984 -10.26681 -10.26681 2.785827e-10 -2.1510298e-10 -6.1912343e-09 7.2420854e-09 -10.26681 0 Loop time of 10.8818 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2668057858 -10.266810171 -10.266810171 Force two-norm initial, final = 0.0089502 4.52661e-10 Force max component initial, final = 0.00744623 9.66913e-11 Final line search alpha, max atom move = 0.5 4.83457e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 98.05 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 0.03 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 0.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.1491 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47984 -10.267375 -10.267375 -1.0841092 1.0940342 -1.484311 -2.8620508 -10.267375 0 48000 -10.267378 -10.267378 -0.11569242 0.14806119 0.023392922 -0.51853137 -10.267378 0 48100 -10.267379 -10.267379 0.17665282 0.21959212 0.17465017 0.13571618 -10.267379 0 48200 -10.267379 -10.267379 -0.011918973 -0.083091226 -0.044438527 0.091772834 -10.267379 0 48300 -10.267379 -10.267379 -0.013096603 -0.011752854 -0.0069626225 -0.020574334 -10.267379 0 48400 -10.267379 -10.267379 -0.00078595513 -0.0015891443 -0.0011530405 0.0003843194 -10.267379 0 48500 -10.267379 -10.267379 0.00014165502 9.5803946e-05 0.00013965811 0.00018950299 -10.267379 0 48600 -10.267379 -10.267379 1.5974768e-06 -6.2773662e-05 -2.1987617e-05 8.9553709e-05 -10.267379 0 48695 -10.267379 -10.267379 1.6922764e-09 -5.0547365e-07 8.3184487e-07 -3.212944e-07 -10.267379 0 Loop time of 10.9289 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2673748674 -10.2673793032 -10.2673793032 Force two-norm initial, final = 0.00905754 3.97719e-09 Force max component initial, final = 0.00747622 2.17289e-09 Final line search alpha, max atom move = 0.5 1.08645e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 98.06 Neigh | 0.003768 | 0.003768 | 0.003768 | 0.0 | 0.03 Comm | 0.058324 | 0.058324 | 0.058324 | 0.0 | 0.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1496 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139671 ave 139671 max 139671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139671 Ave neighs/atom = 1204.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48695 -10.267945 -10.267945 -1.0874782 1.1308413 -1.5301153 -2.8631606 -10.267945 0 48700 -10.267948 -10.267948 0.51241702 1.2490133 2.0394369 -1.7511991 -10.267948 0 48800 -10.267949 -10.267949 0.051919847 0.097437956 0.067785597 -0.0094640133 -10.267949 0 48900 -10.267949 -10.267949 0.062758691 0.042524789 0.0095195705 0.13623171 -10.267949 0 49000 -10.267949 -10.267949 -0.0068026879 -0.013778249 -0.0094474686 0.002817654 -10.267949 0 49100 -10.267949 -10.267949 -0.0038352157 -0.00090551828 -0.0076918982 -0.0029082306 -10.267949 0 49133 -10.267949 -10.267949 0.0001205613 5.8047458e-05 0.00021056173 9.307471e-05 -10.267949 0 Loop time of 6.73172 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2679448795 -10.267949333 -10.267949333 Force two-norm initial, final = 0.00914249 1.67107e-06 Force max component initial, final = 0.00747885 5.49997e-07 Final line search alpha, max atom move = 1 5.49997e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5992 | 6.5992 | 6.5992 | 0.0 | 98.03 Neigh | 0.003722 | 0.003722 | 0.003722 | 0.0 | 0.06 Comm | 0.035974 | 0.035974 | 0.035974 | 0.0 | 0.53 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Other | | 0.09232 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139671 ave 139671 max 139671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139671 Ave neighs/atom = 1204.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49133 -10.268513 -10.268513 -1.0797816 1.176936 -1.5659942 -2.8502865 -10.268513 0 49200 -10.268518 -10.268518 0.13398585 0.13920807 0.11093041 0.15181909 -10.268518 0 49300 -10.268518 -10.268518 0.044717281 -0.023192444 0.01717646 0.14016783 -10.268518 0 49400 -10.268518 -10.268518 -0.0053503064 -0.022004092 -0.021272478 0.027225651 -10.268518 0 49500 -10.268518 -10.268518 -0.00015974098 0.0021021678 -0.0022382762 -0.0003431146 -10.268518 0 49600 -10.268518 -10.268518 -0.00046922251 -0.00040187719 0.00026529029 -0.0012710806 -10.268518 0 49700 -10.268518 -10.268518 -4.1519804e-06 1.8356363e-06 2.4596208e-06 -1.6751198e-05 -10.268518 0 49800 -10.268518 -10.268518 4.5059552e-09 -7.0095378e-08 4.5188416e-08 3.8424828e-08 -10.268518 0 49843 -10.268518 -10.268518 -1.2466094e-10 3.7846849e-11 -8.0982211e-10 3.9799243e-10 -10.268518 0 Loop time of 10.9276 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.268513396 -10.2685178336 -10.2685178336 Force two-norm initial, final = 0.00919479 7.16173e-11 Force max component initial, final = 0.00744495 1.66121e-11 Final line search alpha, max atom move = 0.5 8.30603e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 98.05 Neigh | 0.0037439 | 0.0037439 | 0.0037439 | 0.0 | 0.03 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 0.53 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.01 Other | | 0.1497 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14176 ave 14176 max 14176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139719 ave 139719 max 139719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139719 Ave neighs/atom = 1204.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49843 -10.269078 -10.269078 -1.0547311 1.2369514 -1.6031581 -2.7979867 -10.269078 0 49900 -10.269082 -10.269082 -0.1229575 -0.027838037 -0.090276389 -0.25075809 -10.269082 0 50000 -10.269082 -10.269082 -0.076166039 -0.058227145 -0.067726332 -0.10254464 -10.269082 0 50100 -10.269082 -10.269082 -0.012428512 -0.011721788 -0.01011487 -0.015448878 -10.269082 0 50200 -10.269082 -10.269082 -0.0008305345 -0.0011330901 0.00010107283 -0.0014595863 -10.269082 0 50300 -10.269082 -10.269082 -0.0017021256 -0.0041612871 0.00091931965 -0.0018644095 -10.269082 0 50400 -10.269082 -10.269082 -0.00055773133 0.00020564559 -0.00098020437 -0.0008986352 -10.269082 0 50500 -10.269082 -10.269082 -1.0299668e-05 -7.7117973e-06 -9.9471783e-06 -1.3240028e-05 -10.269082 0 50549 -10.269082 -10.269082 -2.1897556e-07 -2.8564754e-07 -2.0217968e-07 -1.6909946e-07 -10.269082 0 Loop time of 10.8807 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2690778044 -10.2690821628 -10.2690821628 Force two-norm initial, final = 0.00917976 4.97399e-08 Force max component initial, final = 0.00730808 1.07717e-08 Final line search alpha, max atom move = 0.5 5.38586e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 98.05 Neigh | 0.0037518 | 0.0037518 | 0.0037518 | 0.0 | 0.03 Comm | 0.057875 | 0.057875 | 0.057875 | 0.0 | 0.53 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Other | | 0.1492 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14188 ave 14188 max 14188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139734 ave 139734 max 139734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139734 Ave neighs/atom = 1204.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50549 -10.269635 -10.269635 -1.0464813 1.265403 -1.6415267 -2.7633201 -10.269635 0 50600 -10.269639 -10.269639 0.10092561 0.055609334 0.068226037 0.17894145 -10.269639 0 50700 -10.26964 -10.26964 0.047344564 0.11926118 0.10396212 -0.081189614 -10.26964 0 50800 -10.26964 -10.26964 -0.0060999209 -0.008273646 -0.010458795 0.00043267794 -10.26964 0 50900 -10.26964 -10.26964 -0.0019002878 -0.00081077624 -0.0019138244 -0.0029762626 -10.26964 0 51000 -10.26964 -10.26964 -0.0014380862 -0.0041985336 -0.0038514791 0.0037357542 -10.26964 0 51100 -10.26964 -10.26964 -0.00049571793 -0.0011176574 -0.0010869655 0.00071746911 -10.26964 0 51200 -10.26964 -10.26964 -0.00016357713 -0.00062975749 -0.00060956327 0.00074858937 -10.26964 0 51300 -10.26964 -10.26964 -0.00013697541 -0.00020584079 -6.2682768e-05 -0.00014240267 -10.26964 0 51400 -10.26964 -10.26964 -6.7598757e-06 -3.7214435e-06 -1.3188673e-05 -3.3695105e-06 -10.26964 0 51472 -10.26964 -10.26964 1.0692744e-07 3.7098201e-07 -3.9279723e-07 3.4259753e-07 -10.26964 0 Loop time of 14.1826 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2696352877 -10.2696395523 -10.2696395523 Force two-norm initial, final = 0.00917672 1.67555e-09 Force max component initial, final = 0.00721728 1.0259e-09 Final line search alpha, max atom move = 1 1.0259e-09 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 98.06 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.03 Comm | 0.075546 | 0.075546 | 0.075546 | 0.0 | 0.53 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Other | | 0.1949 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139674 ave 139674 max 139674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139674 Ave neighs/atom = 1204.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51472 -10.270183 -10.270183 -1.0358009 1.3029148 -1.6762158 -2.7341017 -10.270183 0 51500 -10.270187 -10.270187 -0.28454172 -0.51277949 -0.60304473 0.26219906 -10.270187 0 51600 -10.270187 -10.270187 -0.015666359 0.013659436 0.0028533929 -0.063511905 -10.270187 0 51700 -10.270187 -10.270187 -0.002329149 -0.0053978336 -0.0074799349 0.0058903215 -10.270187 0 51800 -10.270187 -10.270187 0.0074082742 0.014045705 0.0099147801 -0.0017356628 -10.270187 0 51900 -10.270187 -10.270187 0.0025812365 0.0046795708 0.0045999329 -0.0015357942 -10.270187 0 52000 -10.270187 -10.270187 0.0025635626 0.0034438423 0.0021877585 0.002059087 -10.270187 0 52100 -10.270187 -10.270187 0.00091479024 0.00043245708 0.00073703827 0.0015748753 -10.270187 0 52155 -10.270187 -10.270187 -0.00011186564 -0.00028663123 -0.00042271627 0.00037375057 -10.270187 0 Loop time of 10.502 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2701828428 -10.2701869816 -10.2701869816 Force two-norm initial, final = 0.00918999 1.85914e-06 Force max component initial, final = 0.00714072 1.10401e-06 Final line search alpha, max atom move = 1 1.10401e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 98.05 Neigh | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 0.04 Comm | 0.055902 | 0.055902 | 0.055902 | 0.0 | 0.53 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1439 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139674 ave 139674 max 139674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139674 Ave neighs/atom = 1204.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52155 -10.270717 -10.270717 -1.0194007 1.3231213 -1.7101065 -2.6712168 -10.270717 0 52200 -10.270721 -10.270721 -0.05008814 -0.052347554 -0.045235617 -0.052681248 -10.270721 0 52300 -10.270721 -10.270721 0.0014201178 0.00062262314 0.0014152914 0.0022224387 -10.270721 0 52400 -10.270721 -10.270721 -5.2938095e-06 -3.3215164e-05 -4.4877675e-06 2.1821503e-05 -10.270721 0 52500 -10.270721 -10.270721 -7.8347039e-07 -9.1649509e-08 1.7739022e-07 -2.4361519e-06 -10.270721 0 52600 -10.270721 -10.270721 1.0443861e-07 7.5618205e-08 1.2525622e-07 1.124414e-07 -10.270721 0 52683 -10.270721 -10.270721 5.4162587e-11 3.8147108e-11 4.4915495e-12 1.198491e-10 -10.270721 0 Loop time of 8.14365 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2707173689 -10.2707213326 -10.2707213326 Force two-norm initial, final = 0.00911876 4.31256e-13 Force max component initial, final = 0.00697625 3.13005e-13 Final line search alpha, max atom move = 1 3.13005e-13 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9842 | 7.9842 | 7.9842 | 0.0 | 98.04 Neigh | 0.0038159 | 0.0038159 | 0.0038159 | 0.0 | 0.05 Comm | 0.04347 | 0.04347 | 0.04347 | 0.0 | 0.53 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Other | | 0.1116 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139674 ave 139674 max 139674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139674 Ave neighs/atom = 1204.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52683 -10.271235 -10.271235 -0.99339544 1.3819413 -1.7536057 -2.608522 -10.271235 0 52700 -10.271239 -10.271239 0.30919981 0.98256927 -0.076514991 0.021545135 -10.271239 0 52800 -10.271239 -10.271239 0.0033341439 -0.010321666 -0.0025035551 0.022827653 -10.271239 0 52900 -10.271239 -10.271239 0.0014078024 0.0033068553 -0.0042511236 0.0051676755 -10.271239 0 53000 -10.271239 -10.271239 -0.0010953999 -0.00061246377 -0.005243968 0.0025702321 -10.271239 0 53038 -10.271239 -10.271239 -2.8909446e-07 -5.8405744e-07 2.0496221e-06 -2.3328481e-06 -10.271239 0 Loop time of 5.46826 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2712354912 -10.2712392474 -10.2712392474 Force two-norm initial, final = 0.0091021 5.88171e-07 Force max component initial, final = 0.00681229 9.65037e-08 Final line search alpha, max atom move = 0.5 4.82518e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3597 | 5.3597 | 5.3597 | 0.0 | 98.01 Neigh | 0.003958 | 0.003958 | 0.003958 | 0.0 | 0.07 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 0.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.07512 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139642 ave 139642 max 139642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139642 Ave neighs/atom = 1203.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53038 -10.271734 -10.271734 -0.94359013 1.4274343 -1.7660713 -2.4921334 -10.271734 0 53100 -10.271737 -10.271737 -0.015224898 -0.035936142 -0.0060847414 -0.0036538104 -10.271737 0 53200 -10.271737 -10.271737 -0.0032552157 -0.0032471591 -0.00040975084 -0.0061087371 -10.271737 0 53280 -10.271737 -10.271737 5.7077552e-05 0.00028723087 -0.00014726963 3.1271415e-05 -10.271737 0 Loop time of 3.72382 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2717337069 -10.2717371938 -10.2717371938 Force two-norm initial, final = 0.00893218 1.11446e-06 Force max component initial, final = 0.00650812 7.50042e-07 Final line search alpha, max atom move = 1 7.50042e-07 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6486 | 3.6486 | 3.6486 | 0.0 | 97.98 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 0.10 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 0.54 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Other | | 0.05121 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139647 ave 139647 max 139647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139647 Ave neighs/atom = 1203.85 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53280 -10.272208 -10.272208 -0.89326869 1.4703653 -1.7905368 -2.3596345 -10.272208 0 53300 -10.272211 -10.272211 -0.0065067273 0.23643118 0.11681981 -0.37277117 -10.272211 0 53400 -10.272211 -10.272211 -0.012490824 -0.015900524 -0.024864657 0.0032927088 -10.272211 0 53500 -10.272211 -10.272211 0.00017616188 0.00041392769 0.00046745018 -0.00035289224 -10.272211 0 53600 -10.272211 -10.272211 -1.1998024e-06 -4.4041265e-06 -1.5649635e-05 1.6454354e-05 -10.272211 0 53635 -10.272211 -10.272211 -5.0070183e-08 4.6425284e-07 -5.2923982e-09 -6.0917099e-07 -10.272211 0 Loop time of 5.46037 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2722083031 -10.2722114939 -10.2722114939 Force two-norm initial, final = 0.00875408 3.783e-08 Force max component initial, final = 0.00616192 7.93445e-09 Final line search alpha, max atom move = 0.5 3.96722e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3517 | 5.3517 | 5.3517 | 0.0 | 98.01 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.07 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 0.54 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.07505 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139647 ave 139647 max 139647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139647 Ave neighs/atom = 1203.85 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53635 -10.272655 -10.272655 -0.85347574 1.4881329 -1.8127902 -2.23577 -10.272655 0 53700 -10.272658 -10.272658 -0.0064014239 -0.037345499 0.029164002 -0.011022775 -10.272658 0 53800 -10.272658 -10.272658 -0.005587623 0.021149822 -0.0029389143 -0.034973776 -10.272658 0 53900 -10.272658 -10.272658 -0.0010609661 0.0048450338 -0.0024408099 -0.0055871221 -10.272658 0 54000 -10.272658 -10.272658 -0.00077474001 -0.0012869189 -0.00096717778 -7.0123378e-05 -10.272658 0 54100 -10.272658 -10.272658 -0.0031404245 -0.0030452182 -0.0031354561 -0.0032405992 -10.272658 0 54200 -10.272658 -10.272658 -1.2462949e-06 -8.9887929e-08 -8.4830459e-07 -2.8006921e-06 -10.272658 0 54300 -10.272658 -10.272658 4.8746906e-07 9.5073795e-07 7.9642789e-07 -2.8475867e-07 -10.272658 0 54323 -10.272658 -10.272658 -2.8882346e-07 -2.7549942e-07 -2.51995e-07 -3.3897595e-07 -10.272658 0 Loop time of 10.5868 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2726554769 -10.272658356 -10.272658356 Force two-norm initial, final = 0.00856929 1.75184e-09 Force max component initial, final = 0.00583829 8.85179e-10 Final line search alpha, max atom move = 1 8.85179e-10 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 98.05 Neigh | 0.0037611 | 0.0037611 | 0.0037611 | 0.0 | 0.04 Comm | 0.056412 | 0.056412 | 0.056412 | 0.0 | 0.53 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.01 Other | | 0.1452 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139695 ave 139695 max 139695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139695 Ave neighs/atom = 1204.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54323 -10.273071 -10.273071 -0.78102621 1.5505593 -1.8291243 -2.0645136 -10.273071 0 54400 -10.273074 -10.273074 -0.010999275 -0.013729623 -0.018251757 -0.0010164463 -10.273074 0 54500 -10.273074 -10.273074 0.0051205993 0.0019017751 0.0073465439 0.0061134789 -10.273074 0 54600 -10.273074 -10.273074 -0.0077523336 -0.011259189 -0.0024926199 -0.0095051917 -10.273074 0 54700 -10.273074 -10.273074 5.7449376e-05 -0.0002506527 -7.4884318e-05 0.00049788514 -10.273074 0 54800 -10.273074 -10.273074 0.00011840296 4.1090317e-05 6.9930866e-05 0.0002441877 -10.273074 0 54900 -10.273074 -10.273074 4.9072987e-07 1.1069481e-06 1.0059766e-06 -6.4073504e-07 -10.273074 0 55000 -10.273074 -10.273074 -1.1827062e-07 -1.6665451e-07 -1.7644792e-07 -1.1709422e-08 -10.273074 0 55015 -10.273074 -10.273074 2.0576306e-08 1.8672976e-08 2.8880039e-08 1.4175902e-08 -10.273074 0 Loop time of 10.6276 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2730712815 -10.2730738101 -10.2730738101 Force two-norm initial, final = 0.00835865 9.76045e-11 Force max component initial, final = 0.00539094 7.54134e-11 Final line search alpha, max atom move = 1 7.54134e-11 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.425 | 10.425 | 10.425 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056432 | 0.056432 | 0.056432 | 0.0 | 0.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Other | | 0.1456 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55015 -10.273452 -10.273452 -0.73286919 1.5804379 -1.8435325 -1.935513 -10.273452 0 55100 -10.273454 -10.273454 -0.0076685687 -0.0099361299 -0.015146266 0.0020766896 -10.273454 0 55200 -10.273454 -10.273454 -0.0022903363 -0.0039913931 0.00083935735 -0.003718973 -10.273454 0 55300 -10.273454 -10.273454 -8.0592695e-05 3.0024693e-05 -0.00013505914 -0.00013674364 -10.273454 0 55400 -10.273454 -10.273454 -4.366713e-05 -3.5777647e-05 -3.7448022e-05 -5.777572e-05 -10.273454 0 55424 -10.273454 -10.273454 9.5307645e-06 -5.4661354e-06 -1.1031937e-05 4.5090366e-05 -10.273454 0 Loop time of 6.29579 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2734516608 -10.2734538527 -10.2734538527 Force two-norm initial, final = 0.00819141 1.22317e-07 Force max component initial, final = 0.00505396 1.1774e-07 Final line search alpha, max atom move = 1 1.1774e-07 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1757 | 6.1757 | 6.1757 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033343 | 0.033343 | 0.033343 | 0.0 | 0.53 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Other | | 0.08627 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14174 ave 14174 max 14174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139647 ave 139647 max 139647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139647 Ave neighs/atom = 1203.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55424 -10.273793 -10.273793 -0.63919268 1.6268711 -1.8531137 -1.6913355 -10.273793 0 55500 -10.273794 -10.273794 -0.10171573 -0.14277794 -0.15237742 -0.0099918256 -10.273794 0 55600 -10.273794 -10.273794 0.010067634 0.0052724438 0.0073009133 0.017629545 -10.273794 0 55700 -10.273794 -10.273794 2.4635449e-05 0.00014018849 0.00012136885 -0.00018765099 -10.273794 0 55800 -10.273794 -10.273794 2.1433101e-07 1.8489945e-07 1.8812264e-07 2.6997095e-07 -10.273794 0 55900 -10.273794 -10.273794 1.2005214e-07 1.1720613e-07 1.1809073e-07 1.2485955e-07 -10.273794 0 56000 -10.273794 -10.273794 7.1630172e-09 7.9869791e-09 7.9755738e-09 5.5264986e-09 -10.273794 0 56021 -10.273794 -10.273794 5.7391497e-10 4.0976809e-10 4.0400927e-10 9.0796757e-10 -10.273794 0 Loop time of 9.16839 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2737925714 -10.2737943842 -10.2737943842 Force two-norm initial, final = 0.00787809 3.6341e-12 Force max component initial, final = 0.00483869 2.37082e-12 Final line search alpha, max atom move = 1 2.37082e-12 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9933 | 8.9933 | 8.9933 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048654 | 0.048654 | 0.048654 | 0.0 | 0.53 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.1258 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56021 -10.27409 -10.27409 -0.54905363 1.6726937 -1.8589321 -1.4609225 -10.27409 0 56100 -10.274091 -10.274091 -0.017946954 -0.029421586 -0.010071892 -0.014347384 -10.274091 0 56200 -10.274091 -10.274091 -0.0029086873 -0.0015995184 -0.005057687 -0.0020688566 -10.274091 0 56300 -10.274091 -10.274091 -0.0011839035 -0.00087237554 -0.00076847927 -0.0019108558 -10.274091 0 56400 -10.274091 -10.274091 2.2581148e-06 6.6185907e-05 -0.00010776146 4.8349895e-05 -10.274091 0 56407 -10.274091 -10.274091 2.2603918e-06 8.7753097e-06 6.0214059e-07 -2.596275e-06 -10.274091 0 Loop time of 5.89203 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2740898428 -10.2740913034 -10.2740913034 Force two-norm initial, final = 0.00761876 4.54987e-07 Force max component initial, final = 0.00485378 1.18542e-07 Final line search alpha, max atom move = 0.5 5.92709e-08 Iterations, force evaluations = 386 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7796 | 5.7796 | 5.7796 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.53 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.08074 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139681 ave 139681 max 139681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139681 Ave neighs/atom = 1204.15 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56407 -10.274339 -10.274339 -0.46721388 1.6965802 -1.8603962 -1.2378256 -10.274339 0 56500 -10.27434 -10.27434 0.0033493459 0.017451318 0.0048320482 -0.012235329 -10.27434 0 56600 -10.27434 -10.27434 0.0024294567 -0.0015441838 0.0028180323 0.0060145216 -10.27434 0 56700 -10.27434 -10.27434 -0.00045567204 -0.00036078009 -0.00067790544 -0.00032833057 -10.27434 0 56762 -10.27434 -10.27434 2.3493411e-09 -1.49769e-08 5.338365e-08 -3.1358726e-08 -10.27434 0 Loop time of 5.46504 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2743393627 -10.2743404975 -10.2743404975 Force two-norm initial, final = 0.0073688 1.36159e-08 Force max component initial, final = 0.00485752 3.74134e-09 Final line search alpha, max atom move = 0.5 1.87067e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3608 | 5.3608 | 5.3608 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Other | | 0.07487 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139727 ave 139727 max 139727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139727 Ave neighs/atom = 1204.54 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56762 -10.274537 -10.274537 -0.37959971 1.7065622 -1.8583635 -0.98699784 -10.274537 0 56800 -10.274538 -10.274538 0.042663246 -0.081308525 0.091220699 0.11807756 -10.274538 0 56900 -10.274538 -10.274538 -0.018261399 0.014824209 -0.026504767 -0.04310364 -10.274538 0 57000 -10.274538 -10.274538 0.0044959183 -5.4100617e-05 -0.00057384105 0.014115697 -10.274538 0 57100 -10.274538 -10.274538 -8.0416113e-05 -0.00018930275 -4.9864011e-05 -2.0815807e-06 -10.274538 0 57117 -10.274538 -10.274538 -1.141141e-07 4.1933904e-07 -2.0020691e-06 1.2403877e-06 -10.274538 0 Loop time of 5.45202 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2745371534 -10.2745380025 -10.2745380025 Force two-norm initial, final = 0.0071046 1.60835e-07 Force max component initial, final = 0.00485214 3.28999e-08 Final line search alpha, max atom move = 0.5 1.645e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3481 | 5.3481 | 5.3481 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Other | | 0.07447 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14161 ave 14161 max 14161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57117 -10.274679 -10.274679 -0.24992783 1.7623836 -1.8349029 -0.67726415 -10.274679 0 57200 -10.27468 -10.27468 -0.024009836 0.016248893 -0.037562518 -0.050715884 -10.27468 0 57300 -10.27468 -10.27468 -0.0036187218 -0.0062718905 -0.0010932348 -0.0034910401 -10.27468 0 57400 -10.27468 -10.27468 -7.0438617e-05 3.580171e-05 -0.00016548808 -8.1629481e-05 -10.27468 0 57472 -10.27468 -10.27468 -2.7159812e-08 -1.9940826e-06 -1.0163534e-06 2.9289566e-06 -10.27468 0 Loop time of 5.45056 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2746793254 -10.27467994 -10.27467994 Force two-norm initial, final = 0.0068941 9.76764e-08 Force max component initial, final = 0.00479083 2.15402e-08 Final line search alpha, max atom move = 0.5 1.07701e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3466 | 5.3466 | 5.3466 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Other | | 0.07454 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57472 -10.274762 -10.274762 -0.15455473 1.7832974 -1.837322 -0.4096396 -10.274762 0 57500 -10.274763 -10.274763 0.042769934 0.03246874 -0.036411707 0.13225277 -10.274763 0 57600 -10.274763 -10.274763 0.0064867723 0.004007805 0.037995199 -0.022542687 -10.274763 0 57700 -10.274763 -10.274763 -0.022760903 -0.026461401 -0.0022597049 -0.039561603 -10.274763 0 57800 -10.274763 -10.274763 0.011648027 0.011785698 0.0079779441 0.015180439 -10.274763 0 57900 -10.274763 -10.274763 -0.0032022421 -0.0086941907 0.00028539984 -0.0011979353 -10.274763 0 58000 -10.274763 -10.274763 0.0013837691 0.00035958587 0.0019548277 0.0018368938 -10.274763 0 58100 -10.274763 -10.274763 8.7900212e-05 0.0012334192 -0.0035310226 0.0025613041 -10.274763 0 58200 -10.274763 -10.274763 -0.0001340741 0.00041889071 0.00025313965 -0.0010742527 -10.274763 0 58208 -10.274763 -10.274763 2.7656912e-07 -3.8687904e-06 -2.5772526e-06 7.2757504e-06 -10.274763 0 Loop time of 11.2396 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2747621101 -10.2747625678 -10.2747625678 Force two-norm initial, final = 0.00678247 2.14936e-07 Force max component initial, final = 0.0047971 3.8355e-08 Final line search alpha, max atom move = 0.5 1.91775e-08 Iterations, force evaluations = 736 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059515 | 0.059515 | 0.059515 | 0.0 | 0.53 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.01 Other | | 0.1544 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139471 ave 139471 max 139471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139471 Ave neighs/atom = 1202.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58208 -10.274782 -10.274782 -0.036853049 1.8061266 -1.8201471 -0.096538697 -10.274782 0 58300 -10.274782 -10.274782 -0.00098838459 0.00060429688 0.0057364143 -0.0093058649 -10.274782 0 58400 -10.274782 -10.274782 -0.0016059041 -0.0020680652 0.0075136829 -0.01026333 -10.274782 0 58500 -10.274782 -10.274782 -0.0011975413 -0.00059409813 0.0027235103 -0.005722036 -10.274782 0 58600 -10.274782 -10.274782 -0.00056380368 1.1921509e-05 -0.025707156 0.024003823 -10.274782 0 58700 -10.274782 -10.274782 0.0061589745 0.0037183413 0.0073601576 0.0073984246 -10.274782 0 58800 -10.274782 -10.274782 -7.617725e-05 -0.00052414891 -5.0933524e-05 0.00034655069 -10.274782 0 58900 -10.274782 -10.274782 -6.3845392e-06 -6.2218537e-06 -3.1340602e-06 -9.7977038e-06 -10.274782 0 58924 -10.274782 -10.274782 -1.2059772e-08 -1.4391604e-07 -9.0292673e-08 1.9802939e-07 -10.274782 0 Loop time of 10.971 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2747820243 -10.2747824327 -10.2747824327 Force two-norm initial, final = 0.00670859 6.05537e-09 Force max component initial, final = 0.00475224 1.41434e-09 Final line search alpha, max atom move = 0.5 7.07168e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.53 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.01 Other | | 0.1503 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139479 ave 139479 max 139479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139479 Ave neighs/atom = 1202.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58924 -10.27475 -10.27475 0.05842924 -1.8115809 1.8256087 0.16125994 -10.27475 0 59000 -10.27475 -10.27475 0.0011935035 0.008261942 -0.005369175 0.0006877434 -10.27475 0 59100 -10.27475 -10.27475 0.013328485 0.015924513 0.01034569 0.013715252 -10.27475 0 59200 -10.27475 -10.27475 -0.0052454698 -0.0028904181 -0.0027831879 -0.010062803 -10.27475 0 59300 -10.27475 -10.27475 0.00074415361 -0.00057645825 0.0051430528 -0.0023341337 -10.27475 0 59400 -10.27475 -10.27475 -0.0038714818 -0.0063080843 -0.0016621364 -0.0036442248 -10.27475 0 59500 -10.27475 -10.27475 -0.00022922958 0.0019092723 -0.00041199275 -0.0021849683 -10.27475 0 59600 -10.27475 -10.27475 -0.0011957602 -0.00052571885 -0.00018063685 -0.0028809248 -10.27475 0 59700 -10.27475 -10.27475 4.9110893e-05 6.685524e-05 5.660485e-05 2.387259e-05 -10.27475 0 59800 -10.27475 -10.27475 4.0001442e-06 4.8707906e-06 4.5144455e-06 2.6151965e-06 -10.27475 0 59900 -10.27475 -10.27475 9.2238407e-07 1.0240003e-06 9.228191e-07 8.2033284e-07 -10.27475 0 59981 -10.27475 -10.27475 2.7065945e-09 3.0129744e-09 -6.9429263e-10 5.8011018e-09 -10.27475 0 Loop time of 16.2227 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2747498291 -10.2747502269 -10.2747502269 Force two-norm initial, final = 0.00673746 1.24906e-09 Force max component initial, final = 0.0047665 2.71095e-10 Final line search alpha, max atom move = 0.5 1.35547e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085651 | 0.085651 | 0.085651 | 0.0 | 0.53 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.01 Other | | 0.2231 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139477 ave 139477 max 139477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139477 Ave neighs/atom = 1202.39 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59981 -10.274655 -10.274655 0.16560111 -1.7872757 1.8338699 0.45020909 -10.274655 0 60000 -10.274656 -10.274656 0.021945471 0.029892988 -0.097233723 0.13317715 -10.274656 0 60100 -10.274656 -10.274656 -0.0078783188 0.00076446924 -0.012507564 -0.011891862 -10.274656 0 60200 -10.274656 -10.274656 0.013424049 0.011080284 0.018972671 0.010219191 -10.274656 0 60300 -10.274656 -10.274656 -0.010688056 -0.012954453 -0.0091373777 -0.0099723379 -10.274656 0 60400 -10.274656 -10.274656 -0.0040900515 -0.0037852014 -0.0052266057 -0.0032583475 -10.274656 0 60500 -10.274656 -10.274656 -4.6562316e-05 -7.6282573e-05 -8.5039524e-05 2.1635151e-05 -10.274656 0 60600 -10.274656 -10.274656 -4.2512904e-06 -6.1726724e-06 -1.3953676e-05 7.3724776e-06 -10.274656 0 60661 -10.274656 -10.274656 1.8892114e-07 -6.9742077e-07 -3.7541953e-08 1.3017261e-06 -10.274656 0 Loop time of 10.4444 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2746554871 -10.2746559699 -10.2746559699 Force two-norm initial, final = 0.00680212 3.896e-09 Force max component initial, final = 0.00478807 3.39868e-09 Final line search alpha, max atom move = 1 3.39868e-09 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055079 | 0.055079 | 0.055079 | 0.0 | 0.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.01 Other | | 0.1434 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139405 ave 139405 max 139405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139405 Ave neighs/atom = 1201.77 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60661 -10.274503 -10.274503 0.29190211 -1.7564273 1.8615965 0.77053715 -10.274503 0 60700 -10.274503 -10.274503 0.035418062 -0.029737853 0.15029514 -0.014303099 -10.274503 0 60800 -10.274503 -10.274503 -0.0041496195 0.0026596603 -0.0070870636 -0.0080214553 -10.274503 0 60900 -10.274503 -10.274503 -0.0040252956 -0.017447406 0.00081462087 0.0045568983 -10.274503 0 61000 -10.274503 -10.274503 8.1508497e-05 0.00050479595 0.00072511051 -0.00098538097 -10.274503 0 61100 -10.274503 -10.274503 0.0001939785 0.00011275983 0.0002860642 0.00018311148 -10.274503 0 61200 -10.274503 -10.274503 -6.156511e-06 9.6490531e-05 -8.1798241e-05 -3.3161824e-05 -10.274503 0 61300 -10.274503 -10.274503 -1.3222079e-05 -3.8741575e-05 -1.2983888e-06 3.7372545e-07 -10.274503 0 61336 -10.274503 -10.274503 -6.8872672e-06 1.4727512e-06 -1.0629679e-05 -1.1504874e-05 -10.274503 0 Loop time of 10.3679 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2745025349 -10.274503194 -10.274503194 Force two-norm initial, final = 0.00700076 4.11723e-08 Force max component initial, final = 0.00486049 3.00383e-08 Final line search alpha, max atom move = 1 3.00383e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 0.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1421 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139381 ave 139381 max 139381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139381 Ave neighs/atom = 1201.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61336 -10.274295 -10.274295 0.39250399 -1.7318784 1.8698686 1.0395217 -10.274295 0 61400 -10.274296 -10.274296 0.017878993 0.0029693253 -0.037373257 0.088040911 -10.274296 0 61500 -10.274296 -10.274296 -0.022607347 -0.046102107 0.0054715318 -0.027191465 -10.274296 0 61600 -10.274296 -10.274296 -0.00021676346 -0.016716604 0.0063236329 0.009742681 -10.274296 0 61700 -10.274296 -10.274296 0.00020704051 0.00077311597 -3.414244e-06 -0.00014858019 -10.274296 0 61800 -10.274296 -10.274296 -0.00046708481 -0.00047218075 -0.00033364306 -0.00059543062 -10.274296 0 61900 -10.274296 -10.274296 -1.7160616e-05 -9.5685494e-06 -4.5622381e-05 3.7090823e-06 -10.274296 0 61936 -10.274296 -10.274296 1.5786801e-07 1.5819965e-07 4.6061689e-08 2.693427e-07 -10.274296 0 Loop time of 9.21406 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2742946907 -10.2742955954 -10.2742955954 Force two-norm initial, final = 0.00722003 1.27296e-09 Force max component initial, final = 0.00488213 7.03237e-10 Final line search alpha, max atom move = 1 7.03237e-10 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0384 | 9.0384 | 9.0384 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048645 | 0.048645 | 0.048645 | 0.0 | 0.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.01 Other | | 0.1263 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139341 ave 139341 max 139341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139341 Ave neighs/atom = 1201.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61936 -10.274036 -10.274036 0.48924577 -1.7018511 1.8746751 1.2949133 -10.274036 0 62000 -10.274037 -10.274037 0.0049732963 -0.0045598518 -0.0043965143 0.023876255 -10.274037 0 62100 -10.274037 -10.274037 0.0062957489 0.0070015857 0.0071378972 0.0047477639 -10.274037 0 62200 -10.274037 -10.274037 0.00022954784 0.0069615434 0.005877402 -0.012150302 -10.274037 0 62291 -10.274037 -10.274037 4.328445e-07 -3.4480767e-05 3.7138443e-05 -1.359142e-06 -10.274037 0 Loop time of 5.44928 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2740358778 -10.2740370812 -10.2740370812 Force two-norm initial, final = 0.00747151 4.70082e-07 Force max component initial, final = 0.00489474 9.69653e-08 Final line search alpha, max atom move = 0.5 4.84827e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3455 | 5.3455 | 5.3455 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028784 | 0.028784 | 0.028784 | 0.0 | 0.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Other | | 0.0746 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139349 ave 139349 max 139349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139349 Ave neighs/atom = 1201.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62291 -10.27373 -10.27373 0.57232219 -1.6774091 1.8748011 1.5195746 -10.27373 0 62300 -10.273731 -10.273731 0.94580585 1.0502276 1.0605071 0.72668283 -10.273731 0 62400 -10.273732 -10.273732 -0.03630454 -0.029471811 -0.026912329 -0.052529479 -10.273732 0 62500 -10.273732 -10.273732 0.0010238773 -0.0075987864 -0.0055274719 0.01619789 -10.273732 0 62600 -10.273732 -10.273732 0.0072436742 0.009528851 0.0098335922 0.0023685793 -10.273732 0 62700 -10.273732 -10.273732 0.00014693541 -0.0012742238 0.0014981513 0.00021687876 -10.273732 0 62800 -10.273732 -10.273732 0.00021577783 0.00014843302 0.0004797705 1.912998e-05 -10.273732 0 62822 -10.273732 -10.273732 8.2472619e-05 0.0008238444 -0.00074491321 0.00016848667 -10.273732 0 Loop time of 8.15951 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2737301673 -10.2737317037 -10.2737317037 Force two-norm initial, final = 0.00773376 2.93835e-06 Force max component initial, final = 0.00489514 2.15121e-06 Final line search alpha, max atom move = 1 2.15121e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0036 | 8.0036 | 8.0036 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043186 | 0.043186 | 0.043186 | 0.0 | 0.53 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.01 Other | | 0.1121 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139587 ave 139587 max 139587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139587 Ave neighs/atom = 1203.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62822 -10.273382 -10.273382 0.66389888 -1.6348707 1.876917 1.7496503 -10.273382 0 62900 -10.273384 -10.273384 -0.016050551 -0.038863377 0.015847813 -0.025136089 -10.273384 0 63000 -10.273384 -10.273384 -1.7125825e-05 -0.00021173069 0.00016643943 -6.0862189e-06 -10.273384 0 63100 -10.273384 -10.273384 1.9146266e-05 2.4244828e-05 2.6956652e-05 6.2373188e-06 -10.273384 0 63108 -10.273384 -10.273384 5.5946896e-06 1.2083743e-05 9.722034e-06 -5.0217078e-06 -10.273384 0 Loop time of 4.39032 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2733816431 -10.2733835406 -10.2733835406 Force two-norm initial, final = 0.00801783 4.83039e-08 Force max component initial, final = 0.00490076 3.15535e-08 Final line search alpha, max atom move = 1 3.15535e-08 Iterations, force evaluations = 286 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3068 | 4.3068 | 4.3068 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023116 | 0.023116 | 0.023116 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Other | | 0.06004 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139587 ave 139587 max 139587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139587 Ave neighs/atom = 1203.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63108 -10.272994 -10.272994 0.73509541 -1.5983119 1.8614463 1.9421519 -10.272994 0 63200 -10.272997 -10.272997 -0.012968362 -0.0050332359 -0.024386783 -0.0094850677 -10.272997 0 63300 -10.272997 -10.272997 -0.0013596526 -0.0044669911 0.0010662985 -0.00067826527 -10.272997 0 63400 -10.272997 -10.272997 1.0534525e-05 -0.00012276549 3.2336535e-06 0.00015113541 -10.272997 0 63463 -10.272997 -10.272997 2.0718103e-09 6.9226826e-08 -7.9054198e-08 1.6042803e-08 -10.272997 0 Loop time of 5.47047 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2729944552 -10.2729967126 -10.2729967126 Force two-norm initial, final = 0.00825768 1.0445e-08 Force max component initial, final = 0.0050712 2.17562e-09 Final line search alpha, max atom move = 0.5 1.08781e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3662 | 5.3662 | 5.3662 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028861 | 0.028861 | 0.028861 | 0.0 | 0.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.07503 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139627 ave 139627 max 139627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139627 Ave neighs/atom = 1203.68 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63463 -10.272573 -10.272573 0.80207193 -1.5603113 1.8484495 2.1180776 -10.272573 0 63500 -10.272575 -10.272575 -0.042703731 -0.028771795 -0.046738642 -0.052600755 -10.272575 0 63600 -10.272575 -10.272575 -0.01144793 -0.026790526 0.0020174234 -0.0095706873 -10.272575 0 63700 -10.272575 -10.272575 -0.0033604819 0.01786673 0.0017305923 -0.029678768 -10.272575 0 63800 -10.272575 -10.272575 -0.0019598143 -0.00018771626 -0.00047580929 -0.0052159173 -10.272575 0 63900 -10.272575 -10.272575 1.1033939e-05 4.8404113e-05 -1.7904395e-05 2.6020992e-06 -10.272575 0 64000 -10.272575 -10.272575 -3.7893529e-06 -1.6876007e-05 6.9707201e-06 -1.4627721e-06 -10.272575 0 64100 -10.272575 -10.272575 2.7190516e-09 6.5493462e-09 1.4982025e-09 1.0960629e-10 -10.272575 0 64166 -10.272575 -10.272575 -2.627091e-10 -3.270176e-10 -1.1954716e-10 -3.4156255e-10 -10.272575 0 Loop time of 10.8008 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 = -10.2725726343 -10.2725752498 -10.2725752498 Force two-norm initial, final = 0.00849523 1.28643e-12 Force max component initial, final = 0.00553069 8.91875e-13 Final line search alpha, max atom move = 1 8.91875e-13 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056874 | 0.056874 | 0.056874 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.148 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64166 -10.27212 -10.27212 0.86479499 -1.515404 1.8318662 2.2779227 -10.27212 0 64200 -10.272123 -10.272123 0.04458817 0.057553097 0.0065331735 0.06967824 -10.272123 0 64300 -10.272123 -10.272123 -0.0062033043 -0.021915156 0.0030654669 0.00023977645 -10.272123 0 64400 -10.272123 -10.272123 -0.0084740039 -0.015734254 -0.0021731345 -0.0075146234 -10.272123 0 64500 -10.272123 -10.272123 0.00048990682 0.00097348171 0.00015223456 0.00034400418 -10.272123 0 64530 -10.272123 -10.272123 0.00081798622 0.00094725854 0.0011617984 0.00034490172 -10.272123 0 Loop time of 5.59922 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2721202173 -10.2721231773 -10.2721231773 Force two-norm initial, final = 0.00870918 4.41025e-06 Force max component initial, final = 0.00594823 3.03373e-06 Final line search alpha, max atom move = 1 3.03373e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4883 | 5.4883 | 5.4883 | 0.0 | 98.02 Neigh | 0.003777 | 0.003777 | 0.003777 | 0.0 | 0.07 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Other | | 0.07695 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139643 ave 139643 max 139643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139643 Ave neighs/atom = 1203.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64530 -10.271641 -10.271641 0.91947946 -1.4761149 1.8120883 2.422465 -10.271641 0 64600 -10.271644 -10.271644 -0.027211898 -0.11238424 0.037499487 -0.0067509374 -10.271644 0 64700 -10.271644 -10.271644 0.0014225029 0.012065443 -0.013757205 0.0059592711 -10.271644 0 64800 -10.271644 -10.271644 0.0012124826 0.00032304164 0.0018918064 0.0014225997 -10.271644 0 64900 -10.271644 -10.271644 0.00040311343 0.0028663423 -0.0010277346 -0.00062926739 -10.271644 0 65000 -10.271644 -10.271644 -1.112776e-05 -0.00011475878 -0.00013471722 0.00021609272 -10.271644 0 65007 -10.271644 -10.271644 0.00047962218 0.00022991214 0.00032461037 0.00088434404 -10.271644 0 Loop time of 7.33833 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2716411174 -10.2716443969 -10.2716443969 Force two-norm initial, final = 0.00891174 2.54317e-06 Force max component initial, final = 0.00632584 2.30929e-06 Final line search alpha, max atom move = 1 2.30929e-06 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1938 | 7.1938 | 7.1938 | 0.0 | 98.03 Neigh | 0.0037751 | 0.0037751 | 0.0037751 | 0.0 | 0.05 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.53 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Other | | 0.101 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139644 ave 139644 max 139644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139644 Ave neighs/atom = 1203.83 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65007 -10.271139 -10.271139 0.97854612 -1.4280971 1.7922463 2.5714892 -10.271139 0 65100 -10.271143 -10.271143 -0.044361385 -0.11053865 0.074145728 -0.096691229 -10.271143 0 65200 -10.271143 -10.271143 -0.00041162413 -0.00085711848 -0.0059422816 0.0055645276 -10.271143 0 65300 -10.271143 -10.271143 0.00082339468 -0.00052158301 0.0016897297 0.0013020374 -10.271143 0 65400 -10.271143 -10.271143 0.00018776089 4.846624e-05 0.00026775265 0.00024706377 -10.271143 0 65500 -10.271143 -10.271143 3.2540545e-07 4.0921218e-05 6.6125021e-06 -4.6557503e-05 -10.271143 0 65600 -10.271143 -10.271143 -4.9501429e-07 -3.344607e-07 -5.7346328e-07 -5.7711888e-07 -10.271143 0 65700 -10.271143 -10.271143 9.8213177e-10 -8.5940682e-09 6.7278996e-09 4.8125639e-09 -10.271143 0 65714 -10.271143 -10.271143 -2.2408517e-09 -2.5398394e-09 -2.103583e-09 -2.0791326e-09 -10.271143 0 Loop time of 10.8708 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2711392097 -10.2711427966 -10.2711427966 Force two-norm initial, final = 0.00912517 1.24135e-11 Force max component initial, final = 0.00671518 6.63299e-12 Final line search alpha, max atom move = 0.5 3.3165e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 98.06 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.03 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 0.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1486 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139648 ave 139648 max 139648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139648 Ave neighs/atom = 1203.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65714 -10.270618 -10.270618 1.0100276 -1.3938814 1.7714939 2.6524702 -10.270618 0 65800 -10.270622 -10.270622 0.13349174 0.13069706 0.11197006 0.1578081 -10.270622 0 65900 -10.270622 -10.270622 0.00091735809 -0.0027354892 0.002940546 0.0025470175 -10.270622 0 66000 -10.270622 -10.270622 -1.7967621e-05 -3.9634806e-05 -0.00034519833 0.00033093027 -10.270622 0 66069 -10.270622 -10.270622 -4.1729727e-09 -9.0131955e-08 1.9281857e-07 -1.1520553e-07 -10.270622 0 Loop time of 5.47285 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2706181294 -10.2706219604 -10.2706219604 Force two-norm initial, final = 0.00922911 3.15716e-08 Force max component initial, final = 0.00692688 7.02077e-09 Final line search alpha, max atom move = 0.5 3.51038e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3647 | 5.3647 | 5.3647 | 0.0 | 98.02 Neigh | 0.0037198 | 0.0037198 | 0.0037198 | 0.0 | 0.07 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 0.53 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Other | | 0.07486 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139648 ave 139648 max 139648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139648 Ave neighs/atom = 1203.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66069 -10.270081 -10.270081 1.0291102 -1.3558133 1.7294452 2.7136985 -10.270081 0 66100 -10.270085 -10.270085 -0.25572102 -0.65502805 -0.0077379129 -0.1043971 -10.270085 0 66200 -10.270085 -10.270085 0.040533316 0.0065799012 0.08446354 0.030556507 -10.270085 0 66300 -10.270085 -10.270085 -0.0021698659 -0.01779979 0.020334318 -0.0090441261 -10.270085 0 66400 -10.270085 -10.270085 -0.0020607608 -0.0048864582 0.0018888312 -0.0031846555 -10.270085 0 66500 -10.270085 -10.270085 0.0036337088 0.0031097735 0.0014529243 0.0063384286 -10.270085 0 66600 -10.270085 -10.270085 0.00018682251 0.00032581859 0.00033530724 -0.00010065829 -10.270085 0 66700 -10.270085 -10.270085 -4.3519286e-06 3.1168867e-06 -5.622389e-06 -1.0550284e-05 -10.270085 0 66800 -10.270085 -10.270085 1.5695178e-09 -4.0873388e-07 -3.6273597e-09 4.170698e-07 -10.270085 0 66900 -10.270085 -10.270085 1.2009385e-09 2.3343044e-09 -8.7929493e-11 1.3564407e-09 -10.270085 0 66956 -10.270085 -10.270085 6.9257358e-10 2.8535972e-10 1.0924976e-09 6.9986337e-10 -10.270085 0 Loop time of 13.6071 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2700812992 -10.2700853313 -10.2700853313 Force two-norm initial, final = 0.00926597 3.78848e-12 Force max component initial, final = 0.007087 2.85315e-12 Final line search alpha, max atom move = 1 2.85315e-12 Iterations, force evaluations = 887 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 98.06 Neigh | 0.0037098 | 0.0037098 | 0.0037098 | 0.0 | 0.03 Comm | 0.072041 | 0.072041 | 0.072041 | 0.0 | 0.53 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.01 Other | | 0.1868 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139660 ave 139660 max 139660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139660 Ave neighs/atom = 1203.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66956 -10.269532 -10.269532 1.0641075 -1.3045024 1.7055834 2.7912416 -10.269532 0 67000 -10.269536 -10.269536 0.042699843 -0.073676913 0.07950356 0.12227288 -10.269536 0 67100 -10.269536 -10.269536 0.0043500358 0.0066379844 0.0070179684 -0.00060584548 -10.269536 0 67200 -10.269536 -10.269536 0.00031986149 0.00029024114 2.3988257e-05 0.00064535507 -10.269536 0 67300 -10.269536 -10.269536 1.7963109e-06 1.9744819e-06 3.1025956e-06 3.118553e-07 -10.269536 0 67400 -10.269536 -10.269536 -5.9534883e-07 -9.5518319e-07 -1.4533885e-07 -6.8552445e-07 -10.269536 0 67452 -10.269536 -10.269536 -1.1305156e-08 -8.6129378e-09 -6.5403902e-09 -1.8762139e-08 -10.269536 0 Loop time of 7.64208 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2695320351 -10.2695362491 -10.2695362491 Force two-norm initial, final = 0.00934945 7.70444e-11 Force max component initial, final = 0.00728975 4.89997e-11 Final line search alpha, max atom move = 1 4.89997e-11 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4923 | 7.4923 | 7.4923 | 0.0 | 98.04 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 0.05 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 0.53 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.01 Other | | 0.1048 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139652 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 1203.9 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67452 -10.268974 -10.268974 1.0582294 -1.2888195 1.6593891 2.8041186 -10.268974 0 67500 -10.268978 -10.268978 0.027637435 0.086812795 -0.063789517 0.059889028 -10.268978 0 67600 -10.268978 -10.268978 0.018759511 -0.011822127 0.0055551187 0.062545542 -10.268978 0 67700 -10.268978 -10.268978 0.0095231065 -0.020218429 0.019598226 0.029189522 -10.268978 0 67800 -10.268978 -10.268978 0.01767645 -0.025397941 0.05152803 0.026899261 -10.268978 0 67900 -10.268978 -10.268978 0.00048947465 0.00045464115 0.00044574501 0.00056803777 -10.268978 0 68000 -10.268978 -10.268978 -6.714065e-05 -0.00019653149 -0.00019737339 0.00019248293 -10.268978 0 68100 -10.268978 -10.268978 -7.3509608e-06 -4.5557529e-06 -4.9198952e-06 -1.2577234e-05 -10.268978 0 68156 -10.268978 -10.268978 2.4552096e-06 -3.3580615e-07 7.1833935e-08 7.6296011e-06 -10.268978 0 Loop time of 10.8181 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2689735314 -10.2689778527 -10.2689778527 Force two-norm initial, final = 0.00930943 3.65866e-08 Force max component initial, final = 0.00732364 1.99264e-08 Final line search alpha, max atom move = 0.5 9.96318e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.608 | 10.608 | 10.608 | 0.0 | 98.06 Neigh | 0.0037549 | 0.0037549 | 0.0037549 | 0.0 | 0.03 Comm | 0.05737 | 0.05737 | 0.05737 | 0.0 | 0.53 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1483 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139656 ave 139656 max 139656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139656 Ave neighs/atom = 1203.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68156 -10.268409 -10.268409 1.1006409 -1.2200367 1.645613 2.8763463 -10.268409 0 68200 -10.268413 -10.268413 -0.007742457 -0.0083738266 -0.025710735 0.01085719 -10.268413 0 68300 -10.268413 -10.268413 7.0915564e-05 0.00012486799 0.00019038186 -0.00010250316 -10.268413 0 68400 -10.268413 -10.268413 4.1281522e-05 -3.3907149e-05 3.6485562e-05 0.00012126615 -10.268413 0 68500 -10.268413 -10.268413 2.3145179e-07 -3.7734768e-07 6.4143183e-08 1.0075599e-06 -10.268413 0 68600 -10.268413 -10.268413 -3.5301214e-08 4.9632404e-08 9.4007127e-08 -2.4954317e-07 -10.268413 0 68700 -10.268413 -10.268413 3.1995252e-10 2.1095286e-09 3.0018393e-10 -1.449855e-09 -10.268413 0 68775 -10.268413 -10.268413 7.1284501e-09 8.0461317e-09 2.777547e-10 1.3061464e-08 -10.268413 0 Loop time of 9.50019 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2684086628 -10.2684131003 -10.2684131003 Force two-norm initial, final = 0.00938373 4.01634e-11 Force max component initial, final = 0.00751253 3.4114e-11 Final line search alpha, max atom move = 1 3.4114e-11 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3154 | 9.3154 | 9.3154 | 0.0 | 98.06 Neigh | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 0.04 Comm | 0.050408 | 0.050408 | 0.050408 | 0.0 | 0.53 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.01 Other | | 0.1298 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68775 -10.26784 -10.26784 1.0949061 -1.1905169 1.5847704 2.8904647 -10.26784 0 68800 -10.267844 -10.267844 0.11856657 0.22625587 -0.39112565 0.52056949 -10.267844 0 68900 -10.267845 -10.267845 -0.012783071 -0.0022525286 -0.022957977 -0.013138707 -10.267845 0 69000 -10.267845 -10.267845 0.00015963466 0.0004212216 -0.00015187576 0.00020955815 -10.267845 0 69100 -10.267845 -10.267845 -0.00019242907 -0.00063583237 7.2168736e-05 -1.3623583e-05 -10.267845 0 69200 -10.267845 -10.267845 3.3004318e-06 1.6540666e-05 3.1597344e-05 -3.8236714e-05 -10.267845 0 69220 -10.267845 -10.267845 3.1948702e-06 -1.5597533e-06 1.3737363e-06 9.7706275e-06 -10.267845 0 Loop time of 6.83159 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2678402478 -10.2678447265 -10.2678447265 Force two-norm initial, final = 0.00931814 3.52213e-08 Force max component initial, final = 0.00754968 2.55199e-08 Final line search alpha, max atom move = 1 2.55199e-08 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6971 | 6.6971 | 6.6971 | 0.0 | 98.03 Neigh | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.05 Comm | 0.036354 | 0.036354 | 0.036354 | 0.0 | 0.53 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Other | | 0.09386 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14165 ave 14165 max 14165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69220 -10.267271 -10.267271 1.1063639 -1.1302631 1.5471085 2.9022463 -10.267271 0 69300 -10.267275 -10.267275 -0.014451261 0.02258676 -0.068106112 0.0021655684 -10.267275 0 69400 -10.267275 -10.267275 -0.0040380369 0.013184589 -0.0059835422 -0.019315158 -10.267275 0 69500 -10.267275 -10.267275 -0.0024470096 -0.0037301959 -0.00098113308 -0.0026296999 -10.267275 0 69600 -10.267275 -10.267275 0.00063865402 0.00011201232 0.0010442027 0.00075974701 -10.267275 0 69700 -10.267275 -10.267275 -3.5199219e-05 -3.5456378e-05 -7.4974047e-05 4.8327686e-06 -10.267275 0 69800 -10.267275 -10.267275 9.367521e-07 -6.1296304e-07 1.5831229e-05 -1.2408009e-05 -10.267275 0 69900 -10.267275 -10.267275 1.0740568e-05 1.2406188e-05 -2.3385227e-06 2.2154038e-05 -10.267275 0 69936 -10.267275 -10.267275 -2.995053e-09 2.6296194e-08 -2.5688461e-08 -9.5928919e-09 -10.267275 0 Loop time of 10.9929 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2672708446 -10.2672753379 -10.2672753379 Force two-norm initial, final = 0.00924958 2.43551e-09 Force max component initial, final = 0.00758072 4.94518e-10 Final line search alpha, max atom move = 0.5 2.47259e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 98.06 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.03 Comm | 0.058301 | 0.058301 | 0.058301 | 0.0 | 0.53 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.01 Other | | 0.1505 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139665 ave 139665 max 139665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139665 Ave neighs/atom = 1204.01 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69936 -10.266703 -10.266703 1.0989125 -1.102158 1.5011405 2.8977551 -10.266703 0 70000 -10.266707 -10.266707 0.1001658 0.15838957 -0.035502302 0.17761012 -10.266707 0 70100 -10.266707 -10.266707 -0.00082409881 -0.0015308255 -0.0018269426 0.00088547166 -10.266707 0 70149 -10.266707 -10.266707 0.00014321533 0.0010002656 -0.00028530067 -0.00028531893 -10.266707 0 Loop time of 3.27762 on 1 procs for 213 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2667028183 -10.2667072902 -10.2667072902 Force two-norm initial, final = 0.00916437 2.85197e-06 Force max component initial, final = 0.00756927 2.61297e-06 Final line search alpha, max atom move = 1 2.61297e-06 Iterations, force evaluations = 213 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2114 | 3.2114 | 3.2114 | 0.0 | 97.98 Neigh | 0.0038428 | 0.0038428 | 0.0038428 | 0.0 | 0.12 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 0.53 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Other | | 0.04477 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139673 ave 139673 max 139673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139673 Ave neighs/atom = 1204.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70149 -10.266138 -10.266138 1.0935792 -1.0595111 1.4569206 2.8833282 -10.266138 0 70200 -10.266143 -10.266143 -0.060402726 -0.073461431 -0.072540602 -0.035206146 -10.266143 0 70300 -10.266143 -10.266143 0.0076357694 0.00014805217 0.0053947183 0.017364538 -10.266143 0 70400 -10.266143 -10.266143 -0.0036080601 0.010145198 -0.0056025835 -0.015366795 -10.266143 0 70500 -10.266143 -10.266143 9.1794332e-05 9.4929554e-05 0.00018827564 -7.8222014e-06 -10.266143 0 70600 -10.266143 -10.266143 -9.5184026e-06 0.00023666753 -0.00021825956 -4.696318e-05 -10.266143 0 70700 -10.266143 -10.266143 -3.9426116e-07 -2.2316244e-06 2.31179e-06 -1.2629491e-06 -10.266143 0 70800 -10.266143 -10.266143 -2.0668526e-08 -4.6685137e-08 -9.2059329e-08 7.6738887e-08 -10.266143 0 70855 -10.266143 -10.266143 7.7224189e-12 -3.0346893e-10 -4.7600442e-11 3.7423663e-10 -10.266143 0 Loop time of 10.8455 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2661384013 -10.2661428123 -10.2661428123 Force two-norm initial, final = 0.00904791 3.64026e-11 Force max component initial, final = 0.00753185 8.25607e-12 Final line search alpha, max atom move = 0.5 4.12804e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 98.06 Neigh | 0.0037463 | 0.0037463 | 0.0037463 | 0.0 | 0.03 Comm | 0.057492 | 0.057492 | 0.057492 | 0.0 | 0.53 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.01 Other | | 0.1482 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139677 ave 139677 max 139677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139677 Ave neighs/atom = 1204.11 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70855 -10.26558 -10.26558 1.0839227 -1.0192248 1.4120994 2.8588934 -10.26558 0 70900 -10.265584 -10.265584 -0.056054761 -0.15722215 -0.097704124 0.086761997 -10.265584 0 71000 -10.265584 -10.265584 -0.012389813 -0.069526383 -0.031435381 0.063792326 -10.265584 0 71100 -10.265584 -10.265584 0.0012288132 -0.0071658852 0.0002897105 0.010562614 -10.265584 0 71200 -10.265584 -10.265584 0.0016011542 -0.0019070864 0.0015913439 0.0051192051 -10.265584 0 71300 -10.265584 -10.265584 -0.00073727441 -0.0011733919 -0.00073241595 -0.00030601535 -10.265584 0 71400 -10.265584 -10.265584 -4.1429835e-06 -3.3931913e-06 -2.7792493e-06 -6.2565099e-06 -10.265584 0 71500 -10.265584 -10.265584 -2.0633507e-07 -2.6071492e-07 -9.4920561e-08 -2.6336973e-07 -10.265584 0 71591 -10.265584 -10.265584 -5.7110791e-10 -1.0405031e-09 -2.1257471e-09 1.4529264e-09 -10.265584 0 Loop time of 11.3004 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 = -10.26557963 -10.2655839537 -10.2655839537 Force two-norm initial, final = 0.00891107 7.98687e-12 Force max component initial, final = 0.00746829 5.55321e-12 Final line search alpha, max atom move = 1 5.55321e-12 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.06 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.03 Comm | 0.059822 | 0.059822 | 0.059822 | 0.0 | 0.53 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.01 Other | | 0.1549 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139637 ave 139637 max 139637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139637 Ave neighs/atom = 1203.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71591 -10.265028 -10.265028 1.0738074 -0.97272181 1.3662964 2.8278476 -10.265028 0 71600 -10.265031 -10.265031 -0.31570111 0.22789893 -0.32011783 -0.85488444 -10.265031 0 71700 -10.265033 -10.265033 -0.0092455489 -0.0047446558 -0.012551954 -0.010440036 -10.265033 0 71800 -10.265033 -10.265033 -0.0084355965 -0.0053652445 -0.011936486 -0.0080050586 -10.265033 0 71900 -10.265033 -10.265033 0.00073908986 0.00051701593 -0.00014157687 0.0018418305 -10.265033 0 72000 -10.265033 -10.265033 -0.00049515986 -0.0018709617 -0.0017059784 0.0020914605 -10.265033 0 72100 -10.265033 -10.265033 -2.5695138e-05 -1.6947327e-05 -2.1088118e-05 -3.9049968e-05 -10.265033 0 72167 -10.265033 -10.265033 2.4000773e-06 5.4461715e-06 4.4343758e-06 -2.6803154e-06 -10.265033 0 Loop time of 8.8524 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2650284231 -10.2650326366 -10.2650326366 Force two-norm initial, final = 0.00875396 2.35392e-08 Force max component initial, final = 0.00738746 1.42284e-08 Final line search alpha, max atom move = 1 1.42284e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6796 | 8.6796 | 8.6796 | 0.0 | 98.05 Neigh | 0.0037253 | 0.0037253 | 0.0037253 | 0.0 | 0.04 Comm | 0.046836 | 0.046836 | 0.046836 | 0.0 | 0.53 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.01 Other | | 0.1215 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139641 ave 139641 max 139641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139641 Ave neighs/atom = 1203.8 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72167 -10.264487 -10.264487 1.057021 -0.93760306 1.3202238 2.7884422 -10.264487 0 72200 -10.26449 -10.26449 -0.023783028 0.15969195 -0.022315077 -0.20872595 -10.26449 0 72300 -10.264491 -10.264491 -0.0011914869 -0.0072015903 0.0042176979 -0.00059056834 -10.264491 0 72400 -10.264491 -10.264491 -0.0001429544 -0.00055642745 0.00021751724 -8.9953003e-05 -10.264491 0 72500 -10.264491 -10.264491 -0.00012797175 -0.00038247385 0.00010265868 -0.00010410007 -10.264491 0 72600 -10.264491 -10.264491 6.0392103e-05 4.2300997e-05 0.00013863599 2.3932397e-07 -10.264491 0 72700 -10.264491 -10.264491 0.00011206667 -6.7693227e-05 9.2268261e-05 0.00031162498 -10.264491 0 72800 -10.264491 -10.264491 9.323286e-06 1.1114749e-05 9.3205195e-07 1.5923057e-05 -10.264491 0 72873 -10.264491 -10.264491 3.3274975e-09 -2.5115556e-08 2.6218231e-08 8.8798179e-09 -10.264491 0 Loop time of 10.837 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2644865436 -10.2644906186 -10.2644906186 Force two-norm initial, final = 0.00858669 1.86895e-09 Force max component initial, final = 0.00728478 5.0335e-10 Final line search alpha, max atom move = 0.5 2.51675e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 98.06 Neigh | 0.0037322 | 0.0037322 | 0.0037322 | 0.0 | 0.03 Comm | 0.057424 | 0.057424 | 0.057424 | 0.0 | 0.53 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1484 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72873 -10.263956 -10.263956 1.0338994 -0.89773485 1.2711249 2.7283082 -10.263956 0 72900 -10.263959 -10.263959 0.46033483 0.041557529 0.54328128 0.79616569 -10.263959 0 73000 -10.263959 -10.263959 -0.0014309876 -0.0080000611 -0.00053057564 0.0042376739 -10.263959 0 73100 -10.263959 -10.263959 -0.001373123 -0.0026143154 0.0012683076 -0.0027733611 -10.263959 0 73200 -10.263959 -10.263959 0.00020837955 0.00043874944 -2.3276308e-05 0.00020966552 -10.263959 0 73228 -10.263959 -10.263959 -4.4750714e-07 -3.7661021e-07 -1.389153e-07 -8.2699592e-07 -10.263959 0 Loop time of 5.46939 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2639555517 -10.2639594649 -10.2639594649 Force two-norm initial, final = 0.00836632 6.4522e-08 Force max component initial, final = 0.00712793 1.0733e-08 Final line search alpha, max atom move = 0.5 5.3665e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3613 | 5.3613 | 5.3613 | 0.0 | 98.02 Neigh | 0.0037022 | 0.0037022 | 0.0037022 | 0.0 | 0.07 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 0.53 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Other | | 0.07476 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139670 ave 139670 max 139670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139670 Ave neighs/atom = 1204.05 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73228 -10.263437 -10.263437 1.0173218 -0.85652352 1.2360774 2.6724115 -10.263437 0 73300 -10.263441 -10.263441 0.02496714 0.023779167 0.043357121 0.0077651309 -10.263441 0 73400 -10.263441 -10.263441 0.013305758 0.011055547 0.015741127 0.013120601 -10.263441 0 73500 -10.263441 -10.263441 -0.0010457726 -0.00060535489 1.8400091e-05 -0.002550363 -10.263441 0 73600 -10.263441 -10.263441 -0.0010993062 -0.0015248411 -0.00027641171 -0.0014966659 -10.263441 0 73700 -10.263441 -10.263441 -4.5353598e-05 0.000117312 -0.00012230699 -0.0001310658 -10.263441 0 73800 -10.263441 -10.263441 5.3738814e-07 2.4372269e-07 8.467483e-07 5.2169343e-07 -10.263441 0 73900 -10.263441 -10.263441 4.2447231e-07 3.1972746e-07 6.8920902e-07 2.6448045e-07 -10.263441 0 74000 -10.263441 -10.263441 -6.2615853e-11 -3.7364799e-10 2.3832347e-08 -2.3646547e-08 -10.263441 0 74006 -10.263441 -10.263441 3.7513374e-10 1.8070054e-09 -9.0801594e-10 2.2641174e-10 -10.263441 0 Loop time of 11.9403 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2634369303 -10.2634406786 -10.2634406786 Force two-norm initial, final = 0.00816865 1.14407e-11 Force max component initial, final = 0.00698214 4.72136e-12 Final line search alpha, max atom move = 1 4.72136e-12 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.709 | 11.709 | 11.709 | 0.0 | 98.06 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 0.03 Comm | 0.063105 | 0.063105 | 0.063105 | 0.0 | 0.53 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.1636 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14154 ave 14154 max 14154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139638 ave 139638 max 139638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139638 Ave neighs/atom = 1203.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74006 -10.262932 -10.262932 0.99479906 -0.80998269 1.1825849 2.611795 -10.262932 0 74100 -10.262936 -10.262936 -0.0099828602 -0.0018734423 -0.016748363 -0.011326775 -10.262936 0 74200 -10.262936 -10.262936 0.0016865764 0.00042466427 0.0027436063 0.0018914587 -10.262936 0 74300 -10.262936 -10.262936 -0.0037934549 -0.0016843156 -0.0079432892 -0.00175276 -10.262936 0 74400 -10.262936 -10.262936 0.00047505222 0.0004564898 0.00048757775 0.00048108912 -10.262936 0 74483 -10.262936 -10.262936 -7.6457582e-05 -8.2175007e-05 -7.6969823e-05 -7.0227914e-05 -10.262936 0 Loop time of 7.31318 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2629320886 -10.2629356412 -10.2629356412 Force two-norm initial, final = 0.0079374 7.50608e-07 Force max component initial, final = 0.006824 2.14715e-07 Final line search alpha, max atom move = 1 2.14715e-07 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1696 | 7.1696 | 7.1696 | 0.0 | 98.04 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 0.05 Comm | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.53 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Other | | 0.1004 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14167 ave 14167 max 14167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139662 ave 139662 max 139662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139662 Ave neighs/atom = 1203.98 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74483 -10.262442 -10.262442 0.94601449 -0.78475646 1.1159204 2.5068795 -10.262442 0 74500 -10.262445 -10.262445 -0.032801312 -0.014547354 -0.01977959 -0.064076991 -10.262445 0 74600 -10.262446 -10.262446 -0.00091698724 -0.0012368321 -0.0021668984 0.00065276882 -10.262446 0 74700 -10.262446 -10.262446 0.0026800028 0.0012536175 0.002248126 0.0045382648 -10.262446 0 74800 -10.262446 -10.262446 1.2773975e-05 8.3724115e-05 -4.0313619e-07 -4.4999053e-05 -10.262446 0 74838 -10.262446 -10.262446 -1.9676667e-08 -1.7305175e-07 2.7735553e-07 -1.6333378e-07 -10.262446 0 Loop time of 5.44827 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2624421737 -10.2624455067 -10.2624455067 Force two-norm initial, final = 0.00760792 2.14206e-08 Force max component initial, final = 0.0065501 4.18571e-09 Final line search alpha, max atom move = 0.5 2.09285e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3404 | 5.3404 | 5.3404 | 0.0 | 98.02 Neigh | 0.00372 | 0.00372 | 0.00372 | 0.0 | 0.07 Comm | 0.029 | 0.029 | 0.029 | 0.0 | 0.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Other | | 0.07468 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139662 ave 139662 max 139662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139662 Ave neighs/atom = 1203.98 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74838 -10.261968 -10.261968 0.91728582 -0.74904323 1.0687502 2.4321505 -10.261968 0 74900 -10.261971 -10.261971 -0.035256955 -0.032233926 -0.044905906 -0.028631034 -10.261971 0 75000 -10.261971 -10.261971 -0.00036792259 0.0018513522 -0.001693656 -0.0012614639 -10.261971 0 75100 -10.261971 -10.261971 0.0045613594 0.007088693 0.0040744191 0.0025209661 -10.261971 0 75200 -10.261971 -10.261971 8.1370057e-06 -3.9577782e-05 6.5011293e-05 -1.0224938e-06 -10.261971 0 75300 -10.261971 -10.261971 3.7725015e-05 8.0728252e-05 6.4291417e-05 -3.1844624e-05 -10.261971 0 75400 -10.261971 -10.261971 -1.2649357e-05 1.1569712e-05 -7.5039721e-06 -4.201381e-05 -10.261971 0 75500 -10.261971 -10.261971 -7.2112842e-06 -8.2774448e-06 -7.0399447e-06 -6.316463e-06 -10.261971 0 75544 -10.261971 -10.261971 -3.1621386e-08 -6.1417198e-08 -9.1573958e-09 -2.4289563e-08 -10.261971 0 Loop time of 10.821 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2619683015 -10.2619714256 -10.2619714256 Force two-norm initial, final = 0.00735823 8.35084e-09 Force max component initial, final = 0.00635505 1.7322e-09 Final line search alpha, max atom move = 0.5 8.66101e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 98.06 Neigh | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 0.03 Comm | 0.057158 | 0.057158 | 0.057158 | 0.0 | 0.53 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.01 Other | | 0.1487 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139648 ave 139648 max 139648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139648 Ave neighs/atom = 1203.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75544 -10.261511 -10.261511 0.90070146 -0.68711928 1.0200931 2.3691306 -10.261511 0 75600 -10.261514 -10.261514 -0.024964973 0.10772257 -0.20682523 0.024207739 -10.261514 0 75700 -10.261514 -10.261514 -0.003861288 -0.0044578586 -0.0038648289 -0.0032611765 -10.261514 0 75800 -10.261514 -10.261514 8.6287224e-06 6.5441597e-05 -6.075459e-05 2.119916e-05 -10.261514 0 75900 -10.261514 -10.261514 3.5711532e-05 -0.00018316546 6.087968e-05 0.00022942038 -10.261514 0 76000 -10.261514 -10.261514 6.2640294e-06 5.6576564e-06 1.7919656e-05 -4.7852238e-06 -10.261514 0 76100 -10.261514 -10.261514 -1.3762619e-05 -1.0834728e-05 -1.8986772e-05 -1.1466356e-05 -10.261514 0 76200 -10.261514 -10.261514 2.7362512e-06 -7.2304746e-07 2.7504345e-06 6.1813664e-06 -10.261514 0 76250 -10.261514 -10.261514 8.7328954e-10 2.4801136e-09 -2.4790017e-10 3.8765519e-10 -10.261514 0 Loop time of 10.8135 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2615114539 -10.2615143731 -10.2615143731 Force two-norm initial, final = 0.0071156 1.19869e-09 Force max component initial, final = 0.00619057 2.84132e-10 Final line search alpha, max atom move = 0.5 1.42066e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 98.05 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.03 Comm | 0.057333 | 0.057333 | 0.057333 | 0.0 | 0.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.01 Other | | 0.1485 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139641 ave 139641 max 139641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139641 Ave neighs/atom = 1203.8 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76250 -10.261073 -10.261073 0.86000569 -0.66673703 0.97431511 2.272439 -10.261073 0 76300 -10.261075 -10.261075 0.067293548 0.21483339 0.10611216 -0.1190649 -10.261075 0 76400 -10.261075 -10.261075 0.0024334035 -0.0019601867 7.4430739e-05 0.0091859663 -10.261075 0 76500 -10.261075 -10.261075 -0.0014564986 -0.0020634839 -0.0010721804 -0.0012338314 -10.261075 0 76600 -10.261075 -10.261075 9.9130434e-05 0.00030611249 -7.171361e-05 6.2992425e-05 -10.261075 0 76605 -10.261075 -10.261075 4.3837014e-08 -2.0265567e-06 -5.1521179e-06 7.3101857e-06 -10.261075 0 Loop time of 5.45228 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2610725961 -10.2610752916 -10.2610752916 Force two-norm initial, final = 0.00682703 4.16042e-07 Force max component initial, final = 0.0059381 1.00838e-07 Final line search alpha, max atom move = 0.5 5.0419e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3447 | 5.3447 | 5.3447 | 0.0 | 98.03 Neigh | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.07 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 0.53 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Other | | 0.07448 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139641 ave 139641 max 139641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139641 Ave neighs/atom = 1203.8 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76605 -10.260652 -10.260652 0.82400073 -0.62970964 0.92396084 2.177751 -10.260652 0 76700 -10.260655 -10.260655 -0.007187265 0.024744584 0.016403344 -0.062709723 -10.260655 0 76800 -10.260655 -10.260655 -0.0037131562 -0.0043234067 -0.0020413668 -0.0047746951 -10.260655 0 76900 -10.260655 -10.260655 -0.00073651822 -0.0018448341 -0.0009874635 0.00062274292 -10.260655 0 76960 -10.260655 -10.260655 -1.6287611e-07 4.4770231e-06 -3.6180348e-06 -1.3476166e-06 -10.260655 0 Loop time of 5.45485 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2606524476 -10.260654921 -10.260654921 Force two-norm initial, final = 0.00652705 2.38669e-07 Force max component initial, final = 0.00569084 3.7658e-08 Final line search alpha, max atom move = 0.5 1.8829e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3469 | 5.3469 | 5.3469 | 0.0 | 98.02 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.07 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 0.53 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.07475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139641 ave 139641 max 139641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139641 Ave neighs/atom = 1203.8 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 : 76960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76960 -10.260252 -10.260252 0.78961315 -0.58454887 0.87425353 2.0791348 -10.260252 0 77000 -10.260254 -10.260254 -0.030127116 -0.021376249 -0.0020704311 -0.066934668 -10.260254 0 77100 -10.260254 -10.260254 0.020145526 0.014306489 0.038003923 0.0081261647 -10.260254 0 77200 -10.260254 -10.260254 0.00050513687 -0.0018563034 0.0013640448 0.0020076693 -10.260254 0 77300 -10.260254 -10.260254 -0.00063951474 -0.00028080558 -0.00054242943 -0.0010953092 -10.260254 0 77371 -10.260254 -10.260254 -1.6705144e-05 -0.00012591592 1.3047731e-05 6.2752751e-05 -10.260254 0 Loop time of 6.30889 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2602517468 -10.2602540012 -10.2602540012 Force two-norm initial, final = 0.00621318 4.08982e-07 Force max component initial, final = 0.00543329 3.29061e-07 Final line search alpha, max atom move = 1 3.29061e-07 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1886 | 6.1886 | 6.1886 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 0.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Other | | 0.08651 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77371 -10.259871 -10.259871 0.75376841 -0.56430563 0.8387618 1.9868491 -10.259871 0 77400 -10.259873 -10.259873 0.099885841 0.13071511 0.32891806 -0.15997565 -10.259873 0 77500 -10.259873 -10.259873 -0.005555957 -0.00016931555 -0.0086340402 -0.0078645152 -10.259873 0 77600 -10.259873 -10.259873 -0.026732329 -0.033014603 -0.019149111 -0.028033273 -10.259873 0 77700 -10.259873 -10.259873 -0.0048733034 -0.0017280383 -0.0073754448 -0.0055164271 -10.259873 0 77800 -10.259873 -10.259873 0.00023589718 -0.00020670464 -0.00010901633 0.0010234125 -10.259873 0 77900 -10.259873 -10.259873 4.2745623e-05 -4.8307747e-05 -5.1362025e-05 0.00022790664 -10.259873 0 77999 -10.259873 -10.259873 -0.00024587651 -0.00029894906 -0.00024133895 -0.00019734153 -10.259873 0 Loop time of 9.63283 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2598712047 -10.2598732477 -10.2598732477 Force two-norm initial, final = 0.00594314 1.15172e-06 Force max component initial, final = 0.00519226 7.81276e-07 Final line search alpha, max atom move = 1 7.81276e-07 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4489 | 9.4489 | 9.4489 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 0.53 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Other | | 0.1323 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139673 ave 139673 max 139673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139673 Ave neighs/atom = 1204.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77999 -10.259511 -10.259511 0.70695233 -0.52133254 0.77215434 1.8700352 -10.259511 0 78000 -10.259511 -10.259511 -0.41251571 -0.69634751 -0.29114548 -0.25005414 -10.259511 0 78100 -10.259513 -10.259513 -0.0081268326 -0.021274961 0.0069376539 -0.010043191 -10.259513 0 78200 -10.259513 -10.259513 -0.0016438582 3.8158174e-06 -0.00030930076 -0.0046260897 -10.259513 0 78300 -10.259513 -10.259513 -0.00057493573 0.00045568829 -0.0016092402 -0.00057125532 -10.259513 0 78400 -10.259513 -10.259513 -0.00069651624 -0.0013733449 -0.00054865533 -0.00016754851 -10.259513 0 78500 -10.259513 -10.259513 -0.00051525908 -0.0012167619 0.0004489694 -0.00077798477 -10.259513 0 78600 -10.259513 -10.259513 -0.00010774131 0.00038644305 0.00027583307 -0.00098550005 -10.259513 0 78700 -10.259513 -10.259513 8.2714533e-05 0.00045599761 -0.0002641509 5.6296887e-05 -10.259513 0 78705 -10.259513 -10.259513 1.3820734e-07 -1.0933964e-06 -1.7472128e-06 3.2552312e-06 -10.259513 0 Loop time of 10.826 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2595113996 -10.2595132263 -10.2595132263 Force two-norm initial, final = 0.00557224 3.64182e-07 Force max component initial, final = 0.00488712 7.23446e-08 Final line search alpha, max atom move = 0.5 3.61723e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057104 | 0.057104 | 0.057104 | 0.0 | 0.53 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.149 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139661 ave 139661 max 139661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139661 Ave neighs/atom = 1203.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78705 -10.259173 -10.259173 0.6721116 -0.49797793 0.73081585 1.7834969 -10.259173 0 78800 -10.259175 -10.259175 0.0038026129 0.01425082 0.10520084 -0.10804382 -10.259175 0 78900 -10.259175 -10.259175 0.0028072231 0.0042020279 0.0012103714 0.0030092701 -10.259175 0 79000 -10.259175 -10.259175 -0.0010943527 -0.0035715247 -0.00069359499 0.00098206154 -10.259175 0 79069 -10.259175 -10.259175 -5.5329599e-07 -0.00017804355 -2.9031572e-05 0.00020541523 -10.259175 0 Loop time of 5.57346 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2591728976 -10.2591745281 -10.2591745281 Force two-norm initial, final = 0.00530714 8.87216e-07 Force max component initial, final = 0.00466107 5.36839e-07 Final line search alpha, max atom move = 0.5 2.6842e-07 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4669 | 5.4669 | 5.4669 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029575 | 0.029575 | 0.029575 | 0.0 | 0.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Other | | 0.07653 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139669 ave 139669 max 139669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139669 Ave neighs/atom = 1204.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79069 -10.258856 -10.258856 0.61696789 -0.46161799 0.66444197 1.6480797 -10.258856 0 79100 -10.258858 -10.258858 -0.028146454 -0.06139419 0.020166025 -0.043211196 -10.258858 0 79200 -10.258858 -10.258858 -0.008835323 -0.015980481 -0.0046490235 -0.0058764642 -10.258858 0 79300 -10.258858 -10.258858 -0.0038788313 -0.0028335172 -0.0068139689 -0.0019890079 -10.258858 0 79400 -10.258858 -10.258858 -0.0025446607 0.001199453 -0.0041070577 -0.0047263773 -10.258858 0 79444 -10.258858 -10.258858 1.2944605e-05 -1.7815922e-05 -8.0123807e-05 0.00013677354 -10.258858 0 Loop time of 5.74624 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2588562116 -10.2588576329 -10.2588576329 Force two-norm initial, final = 0.00489761 8.01119e-07 Force max component initial, final = 0.00430727 3.57457e-07 Final line search alpha, max atom move = 0.5 1.78729e-07 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6364 | 5.6364 | 5.6364 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030431 | 0.030431 | 0.030431 | 0.0 | 0.53 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Other | | 0.07891 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139645 ave 139645 max 139645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139645 Ave neighs/atom = 1203.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79444 -10.258562 -10.258562 0.57999 -0.41551484 0.62065713 1.5348277 -10.258562 0 79500 -10.258563 -10.258563 0.065128819 0.067725161 0.01276938 0.11489192 -10.258563 0 79600 -10.258563 -10.258563 0.0035818019 -8.7988531e-05 -0.0083743963 0.019207791 -10.258563 0 79700 -10.258563 -10.258563 9.4698853e-05 -4.3029416e-05 0.00021043694 0.00011668903 -10.258563 0 79799 -10.258563 -10.258563 3.1147397e-07 -1.8249478e-06 1.5310964e-06 1.2282733e-06 -10.258563 0 Loop time of 5.45948 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.258561678 -10.2585629116 -10.2585629116 Force two-norm initial, final = 0.00455387 5.93862e-07 Force max component initial, final = 0.00401137 1.51304e-07 Final line search alpha, max atom move = 0.5 7.56522e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3551 | 5.3551 | 5.3551 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028931 | 0.028931 | 0.028931 | 0.0 | 0.53 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Other | | 0.07506 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139637 ave 139637 max 139637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139637 Ave neighs/atom = 1203.77 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79799 -10.25829 -10.25829 0.53902179 -0.37417801 0.57105524 1.4201882 -10.25829 0 79800 -10.25829 -10.25829 -0.30215324 -0.52104997 -0.21695333 -0.16845641 -10.25829 0 79900 -10.258291 -10.258291 -0.018834347 -0.0026930489 -0.034772143 -0.019037848 -10.258291 0 80000 -10.258291 -10.258291 -0.00024145641 -0.00028431092 -0.00026692342 -0.00017313488 -10.258291 0 80027 -10.258291 -10.258291 0.00013725079 3.7208933e-06 0.00022726335 0.00018076813 -10.258291 0 Loop time of 3.51664 on 1 procs for 228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2582896653 -10.2582907254 -10.2582907254 Force two-norm initial, final = 0.00420448 1.16236e-06 Force max component initial, final = 0.00371182 5.93988e-07 Final line search alpha, max atom move = 1 5.93988e-07 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4495 | 3.4495 | 3.4495 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Other | | 0.04831 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80027 -10.25804 -10.25804 0.49114933 -0.34655516 0.52016764 1.2998355 -10.25804 0 80100 -10.258041 -10.258041 0.034901141 0.039232281 0.11051115 -0.045040007 -10.258041 0 80200 -10.258041 -10.258041 -0.0029231079 0.0021489174 -0.0059299012 -0.0049883398 -10.258041 0 80300 -10.258041 -10.258041 -0.0010044778 -0.003369711 -0.00043519784 0.00079147535 -10.258041 0 80400 -10.258041 -10.258041 1.5335236e-05 -5.4835887e-06 -5.0818543e-05 0.00010230784 -10.258041 0 80406 -10.258041 -10.258041 8.9156944e-05 0.00030964714 5.8345229e-05 -0.00010052153 -10.258041 0 Loop time of 5.81648 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2580404991 -10.2580413903 -10.2580413903 Force two-norm initial, final = 0.00384883 1.12066e-06 Force max component initial, final = 0.00339733 8.09331e-07 Final line search alpha, max atom move = 0.5 4.04666e-07 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7054 | 5.7054 | 5.7054 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.07986 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139565 ave 139565 max 139565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139565 Ave neighs/atom = 1203.15 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80406 -10.257814 -10.257814 0.45355198 -0.30481533 0.48027766 1.1851936 -10.257814 0 80500 -10.257815 -10.257815 -0.015298479 0.0032844359 -0.003568443 -0.045611429 -10.257815 0 80600 -10.257815 -10.257815 -0.0070086483 -0.018358661 -0.011971239 0.0093039547 -10.257815 0 80700 -10.257815 -10.257815 -0.0010988387 8.5610103e-05 0.00020160971 -0.003583736 -10.257815 0 80800 -10.257815 -10.257815 0.00082321771 0.00138922 0.0013754905 -0.00029505739 -10.257815 0 80900 -10.257815 -10.257815 8.1640494e-05 -0.00015885296 3.8602272e-05 0.00036517217 -10.257815 0 81000 -10.257815 -10.257815 1.7182131e-05 -4.9611759e-07 -2.0737944e-05 7.2780455e-05 -10.257815 0 81100 -10.257815 -10.257815 3.6198757e-05 5.996452e-05 1.9929911e-05 2.8701841e-05 -10.257815 0 81122 -10.257815 -10.257815 -1.7359427e-07 4.432895e-07 -6.8663696e-07 -2.7743537e-07 -10.257815 0 Loop time of 10.972 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2578144584 -10.2578152002 -10.2578152002 Force two-norm initial, final = 0.00350798 2.92235e-08 Force max component initial, final = 0.00309775 5.19823e-09 Final line search alpha, max atom move = 0.5 2.59912e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057926 | 0.057926 | 0.057926 | 0.0 | 0.53 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1509 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81122 -10.257612 -10.257612 0.3963167 -0.2848978 0.41640565 1.0574422 -10.257612 0 81200 -10.257612 -10.257612 -0.014499404 -0.029155213 -0.0039169216 -0.010426078 -10.257612 0 81300 -10.257612 -10.257612 -0.00060792865 -0.0066290112 0.0029963311 0.0018088941 -10.257612 0 81400 -10.257612 -10.257612 0.0052673915 0.0080503077 0.012084406 -0.0043325388 -10.257612 0 81500 -10.257612 -10.257612 -0.00013140884 -0.00042953098 -0.00021636752 0.00025167199 -10.257612 0 81600 -10.257612 -10.257612 -1.7138928e-05 -8.2416286e-05 9.9109799e-05 -6.8110298e-05 -10.257612 0 81700 -10.257612 -10.257612 -2.4354877e-07 1.2537941e-06 -3.8208426e-07 -1.6023562e-06 -10.257612 0 81794 -10.257612 -10.257612 -5.1792989e-09 -4.0113589e-08 4.1418635e-09 2.0433829e-08 -10.257612 0 Loop time of 10.2995 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2576118525 -10.2576124514 -10.2576124514 Force two-norm initial, final = 0.00312768 1.18321e-10 Force max component initial, final = 0.00276389 1.04849e-10 Final line search alpha, max atom move = 1 1.04849e-10 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.103 | 10.103 | 10.103 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 0.53 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.01 Other | | 0.1414 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14157 ave 14157 max 14157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139573 ave 139573 max 139573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139573 Ave neighs/atom = 1203.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81794 -10.257433 -10.257433 0.34982024 -0.25034063 0.36718465 0.93261669 -10.257433 0 81800 -10.257433 -10.257433 0.041156413 0.047842796 0.03876682 0.036859623 -10.257433 0 81900 -10.257433 -10.257433 -0.0034463998 -0.0051590913 -0.0061785447 0.00099843655 -10.257433 0 82000 -10.257433 -10.257433 0.00077884614 -0.00058970928 0.0015082159 0.0014180318 -10.257433 0 82100 -10.257433 -10.257433 5.8048277e-05 2.1240714e-05 0.00019315651 -4.0252388e-05 -10.257433 0 82160 -10.257433 -10.257433 -7.9375271e-08 -1.7498488e-05 5.1988799e-06 1.2061483e-05 -10.257433 0 Loop time of 5.59738 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2574328442 -10.2574333178 -10.2574333178 Force two-norm initial, final = 0.00275871 7.03592e-08 Force max component initial, final = 0.00243766 4.5738e-08 Final line search alpha, max atom move = 1 4.5738e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4903 | 5.4903 | 5.4903 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 0.53 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.07688 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139605 ave 139605 max 139605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139605 Ave neighs/atom = 1203.49 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82160 -10.257278 -10.257278 0.31233229 -0.20024939 0.3212271 0.81601916 -10.257278 0 82200 -10.257278 -10.257278 -0.00026706246 0.016653973 0.013050653 -0.030505813 -10.257278 0 82300 -10.257278 -10.257278 0.0074661486 -0.00074808326 0.0049561099 0.018190419 -10.257278 0 82400 -10.257278 -10.257278 -1.2260216e-05 -3.2594508e-07 2.38152e-06 -3.8836222e-05 -10.257278 0 82500 -10.257278 -10.257278 2.0075588e-05 2.3983823e-05 -7.7649192e-06 4.4007862e-05 -10.257278 0 82516 -10.257278 -10.257278 6.1414915e-08 1.9810442e-07 -2.0459227e-08 6.5995468e-09 -10.257278 0 Loop time of 5.44287 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2572777347 -10.257278098 -10.257278098 Force two-norm initial, final = 0.00240267 8.51334e-09 Force max component initial, final = 0.00213292 1.4642e-09 Final line search alpha, max atom move = 0.5 7.32102e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3389 | 5.3389 | 5.3389 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028748 | 0.028748 | 0.028748 | 0.0 | 0.53 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.07477 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139613 ave 139613 max 139613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139613 Ave neighs/atom = 1203.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82516 -10.257147 -10.257147 0.25874953 -0.18122267 0.27148509 0.68598618 -10.257147 0 82600 -10.257147 -10.257147 -0.0028400266 -0.026841608 0.012782286 0.0055392421 -10.257147 0 82700 -10.257147 -10.257147 -0.00088495054 0.00025109957 -0.002197018 -0.00070893316 -10.257147 0 82800 -10.257147 -10.257147 -5.1083592e-05 0.00032981713 -9.6794361e-05 -0.00038627354 -10.257147 0 82871 -10.257147 -10.257147 -4.593063e-08 1.3503906e-06 -1.1840454e-06 -3.041371e-07 -10.257147 0 Loop time of 5.46378 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2571465813 -10.2571468472 -10.2571468472 Force two-norm initial, final = 0.00203031 6.16192e-08 Force max component initial, final = 0.00179306 1.31551e-08 Final line search alpha, max atom move = 0.5 6.57756e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3596 | 5.3596 | 5.3596 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 0.53 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Other | | 0.07495 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139645 ave 139645 max 139645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139645 Ave neighs/atom = 1203.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82871 -10.25704 -10.25704 0.22070481 -0.14327147 0.23672824 0.56865767 -10.25704 0 82900 -10.25704 -10.25704 -0.033799279 -0.041159387 -0.040021859 -0.020216591 -10.25704 0 83000 -10.25704 -10.25704 0.017787242 0.012053168 0.030207372 0.011101185 -10.25704 0 83100 -10.25704 -10.25704 -0.012400446 -0.01053439 -0.011346453 -0.015320493 -10.25704 0 83200 -10.25704 -10.25704 0.0035068104 0.0056818082 -0.0029806812 0.007819304 -10.25704 0 83300 -10.25704 -10.25704 -0.0017785785 -0.0069864985 0.0021647316 -0.00051396869 -10.25704 0 83400 -10.25704 -10.25704 -0.00019549074 -0.0011967669 0.00051170909 9.8585561e-05 -10.25704 0 83500 -10.25704 -10.25704 1.5302479e-05 -0.00010692907 7.7523782e-05 7.5312724e-05 -10.25704 0 83575 -10.25704 -10.25704 8.3587683e-06 6.4386511e-06 6.2066478e-06 1.2431006e-05 -10.25704 0 Loop time of 10.7801 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2570395411 -10.2570397292 -10.2570397292 Force two-norm initial, final = 0.00169051 7.54738e-08 Force max component initial, final = 0.0014864 3.2493e-08 Final line search alpha, max atom move = 0.5 1.62465e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057293 | 0.057293 | 0.057293 | 0.0 | 0.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Other | | 0.1479 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139669 ave 139669 max 139669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139669 Ave neighs/atom = 1204.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83575 -10.256957 -10.256957 0.15073554 -0.13352543 0.16405017 0.42168187 -10.256957 0 83600 -10.256957 -10.256957 0.00042392102 -0.006654964 0.00872667 -0.00079994294 -10.256957 0 83700 -10.256957 -10.256957 0.0021044813 0.008856772 0.0036077457 -0.0061510737 -10.256957 0 83800 -10.256957 -10.256957 -0.002128244 -0.0018141208 -0.0021721893 -0.0023984221 -10.256957 0 83900 -10.256957 -10.256957 -0.00014593278 -0.00018313404 -0.00031110713 5.6442841e-05 -10.256957 0 83940 -10.256957 -10.256957 5.0621991e-07 4.1521435e-06 1.9327448e-06 -4.5662286e-06 -10.256957 0 Loop time of 5.56945 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2569567838 -10.2569569043 -10.2569569043 Force two-norm initial, final = 0.00126576 1.36889e-07 Force max component initial, final = 0.00110223 3.09114e-08 Final line search alpha, max atom move = 0.5 1.54557e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4632 | 5.4632 | 5.4632 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Other | | 0.0764 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139635 ave 139635 max 139635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139635 Ave neighs/atom = 1203.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83940 -10.256898 -10.256898 0.0996652 -0.089778166 0.10601421 0.28275956 -10.256898 0 84000 -10.256898 -10.256898 7.315918e-05 -0.00044801179 0.0019534078 -0.0012859185 -10.256898 0 84100 -10.256898 -10.256898 9.6124828e-05 1.4380281e-05 0.0001347697 0.0001392245 -10.256898 0 84200 -10.256898 -10.256898 -6.074168e-05 -1.7626723e-05 -8.631143e-05 -7.8286887e-05 -10.256898 0 84295 -10.256898 -10.256898 7.4688129e-10 -1.2257492e-11 -1.2656404e-08 1.4909305e-08 -10.256898 0 Loop time of 5.44484 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568982946 -10.256898365 -10.256898365 Force two-norm initial, final = 0.000852691 1.34199e-09 Force max component initial, final = 0.000739106 2.81017e-10 Final line search alpha, max atom move = 0.5 1.40508e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3407 | 5.3407 | 5.3407 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 0.53 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Other | | 0.07484 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139643 ave 139643 max 139643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139643 Ave neighs/atom = 1203.82 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84295 -10.256864 -10.256864 0.064306267 -0.046697989 0.061280069 0.17833672 -10.256864 0 84300 -10.256864 -10.256864 0.0031868864 0.0079412318 0.0052772761 -0.0036578487 -10.256864 0 84400 -10.256864 -10.256864 -0.0015622176 -0.0073968083 -0.0015781593 0.004288315 -10.256864 0 84500 -10.256864 -10.256864 -0.00061058918 -0.00069205053 -0.0029587964 0.0018190794 -10.256864 0 84600 -10.256864 -10.256864 2.2934896e-05 -8.0284512e-05 -7.8223868e-05 0.00022731307 -10.256864 0 84655 -10.256864 -10.256864 -8.2478233e-09 1.6175269e-06 1.5714208e-06 -3.2136911e-06 -10.256864 0 Loop time of 5.52425 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568641703 -10.2568642121 -10.2568642121 Force two-norm initial, final = 0.000534643 1.16241e-08 Force max component initial, final = 0.000466156 8.4003e-09 Final line search alpha, max atom move = 0.5 4.20015e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4187 | 5.4187 | 5.4187 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029293 | 0.029293 | 0.029293 | 0.0 | 0.53 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Other | | 0.07589 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84655 -10.256854 -10.256854 0.019424937 -0.013328169 0.020097047 0.051505933 -10.256854 0 84700 -10.256854 -10.256854 -0.004345288 0.0066040433 0.01350064 -0.033140548 -10.256854 0 84800 -10.256854 -10.256854 -0.00067588674 -0.00036501265 -0.00089360844 -0.00076903912 -10.256854 0 84880 -10.256854 -10.256854 3.2473207e-07 -3.1037833e-05 -1.7003603e-05 4.9015632e-05 -10.256854 0 Loop time of 3.4625 on 1 procs for 225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.256854413 -10.2568544393 -10.2568544393 Force two-norm initial, final = 0.000199468 1.61857e-07 Force max component initial, final = 0.000134632 1.28123e-07 Final line search alpha, max atom move = 1 1.28123e-07 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.396 | 3.396 | 3.396 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 0.53 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Other | | 0.04772 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84880 -10.256869 -10.256869 -0.025432185 0.019978323 -0.021041208 -0.075233671 -10.256869 0 84900 -10.256869 -10.256869 0.0012320386 -0.0048006717 -6.2733015e-06 0.0085030609 -10.256869 0 85000 -10.256869 -10.256869 -0.0051136642 -0.0047200504 0.00054425048 -0.011165193 -10.256869 0 85100 -10.256869 -10.256869 0.0053062418 0.0060950018 0.0062551857 0.003568538 -10.256869 0 85200 -10.256869 -10.256869 -4.2289249e-05 -3.7646903e-05 -0.00012181476 3.2593919e-05 -10.256869 0 85267 -10.256869 -10.256869 3.7510814e-05 4.1798953e-05 4.259263e-05 2.8140858e-05 -10.256869 0 Loop time of 5.95252 on 1 procs for 387 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568690087 -10.2568690371 -10.2568690371 Force two-norm initial, final = 0.000251538 1.77809e-07 Force max component initial, final = 0.000196655 1.11334e-07 Final line search alpha, max atom move = 1 1.11334e-07 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8383 | 5.8383 | 5.8383 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031987 | 0.031987 | 0.031987 | 0.0 | 0.54 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.08181 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139675 ave 139675 max 139675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139675 Ave neighs/atom = 1204.09 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85267 -10.256908 -10.256908 -0.070220023 0.05749044 -0.071785834 -0.19636467 -10.256908 0 85300 -10.256908 -10.256908 -0.0018197107 -0.0067234122 -0.0044348294 0.0056991093 -10.256908 0 85400 -10.256908 -10.256908 -0.0011281309 -0.0027723814 -0.0022466885 0.0016346771 -10.256908 0 85500 -10.256908 -10.256908 -4.9499868e-06 -2.2835596e-05 -1.7722248e-05 2.5707883e-05 -10.256908 0 85600 -10.256908 -10.256908 -1.336745e-05 -2.889773e-05 -2.0852447e-05 9.6478258e-06 -10.256908 0 85655 -10.256908 -10.256908 -1.1462147e-07 9.9956136e-11 -2.4640727e-07 -9.7557087e-08 -10.256908 0 Loop time of 5.95617 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2569079828 -10.2569080283 -10.2569080283 Force two-norm initial, final = 0.000593285 1.29083e-09 Force max component initial, final = 0.000513281 6.44087e-10 Final line search alpha, max atom move = 0.5 3.22043e-10 Iterations, force evaluations = 388 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.842 | 5.842 | 5.842 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03186 | 0.03186 | 0.03186 | 0.0 | 0.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Other | | 0.08181 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139683 ave 139683 max 139683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139683 Ave neighs/atom = 1204.16 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85655 -10.256971 -10.256971 -0.12444609 0.085116948 -0.12876812 -0.32968708 -10.256971 0 85700 -10.256971 -10.256971 0.0404081 0.059606575 0.039114385 0.02250334 -10.256971 0 85800 -10.256971 -10.256971 2.5993598e-05 6.2390627e-05 -3.9088579e-05 5.4678745e-05 -10.256971 0 85801 -10.256971 -10.256971 -0.0001045582 -0.00022336271 0.00010260715 -0.00019291903 -10.256971 0 Loop time of 2.24951 on 1 procs for 146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.256971271 -10.2569713517 -10.2569713517 Force two-norm initial, final = 0.000979603 9.27388e-07 Force max component initial, final = 0.000861772 5.83847e-07 Final line search alpha, max atom move = 1 5.83847e-07 Iterations, force evaluations = 146 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2062 | 2.2062 | 2.2062 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 0.55 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Other | | 0.03081 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139699 ave 139699 max 139699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139699 Ave neighs/atom = 1204.3 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85801 -10.257059 -10.257059 -0.16908874 0.12458825 -0.17766137 -0.45419312 -10.257059 0 85900 -10.257059 -10.257059 0.007433765 0.029553957 -0.007042952 -0.00020971026 -10.257059 0 86000 -10.257059 -10.257059 0.0012762079 0.0088626246 -0.013318726 0.0082847254 -10.257059 0 86100 -10.257059 -10.257059 -0.0014657005 0.0017839198 0.003388183 -0.0095692043 -10.257059 0 86200 -10.257059 -10.257059 -0.0022150743 -0.0035255015 -0.0013894368 -0.0017302848 -10.257059 0 86300 -10.257059 -10.257059 1.1652723e-05 4.8663508e-06 1.8525201e-05 1.1566616e-05 -10.257059 0 86400 -10.257059 -10.257059 -1.026488e-07 -2.0145894e-07 -8.5302556e-09 -9.7957203e-08 -10.257059 0 86409 -10.257059 -10.257059 -1.6054889e-07 -1.7060515e-07 -9.9223787e-08 -2.1181774e-07 -10.257059 0 Loop time of 9.37827 on 1 procs for 608 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2570588411 -10.2570589729 -10.2570589729 Force two-norm initial, final = 0.00134892 7.88057e-10 Force max component initial, final = 0.00118721 5.53671e-10 Final line search alpha, max atom move = 1 5.53671e-10 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1986 | 9.1986 | 9.1986 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050083 | 0.050083 | 0.050083 | 0.0 | 0.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.01 Other | | 0.1288 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139675 ave 139675 max 139675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139675 Ave neighs/atom = 1204.09 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86409 -10.257171 -10.257171 -0.21644708 0.15123629 -0.22509442 -0.57548311 -10.257171 0 86500 -10.257171 -10.257171 -0.021395499 -0.0090252865 -0.01189804 -0.043263171 -10.257171 0 86600 -10.257171 -10.257171 -0.0031114125 -0.0025515735 -0.0025145265 -0.0042681374 -10.257171 0 86700 -10.257171 -10.257171 -4.4932566e-05 -5.0063915e-05 -4.9493113e-05 -3.5240669e-05 -10.257171 0 86800 -10.257171 -10.257171 -7.9851479e-06 -1.3032455e-05 1.5121265e-06 -1.2435115e-05 -10.257171 0 86900 -10.257171 -10.257171 -7.8577235e-07 -1.6352458e-06 -3.3861395e-07 -3.8345734e-07 -10.257171 0 87000 -10.257171 -10.257171 -1.0564878e-07 -1.0643041e-07 -1.6249613e-07 -4.8019797e-08 -10.257171 0 87056 -10.257171 -10.257171 -6.4047079e-08 -9.2202294e-08 6.4712505e-09 -1.0641019e-07 -10.257171 0 Loop time of 9.96554 on 1 procs for 647 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2571705874 -10.2571707865 -10.2571707865 Force two-norm initial, final = 0.00170257 4.08619e-10 Force max component initial, final = 0.00150425 2.78144e-10 Final line search alpha, max atom move = 1 2.78144e-10 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.775 | 9.775 | 9.775 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053205 | 0.053205 | 0.053205 | 0.0 | 0.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.01 Other | | 0.1366 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14144 ave 14144 max 14144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139699 ave 139699 max 139699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139699 Ave neighs/atom = 1204.3 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87056 -10.257306 -10.257306 -0.25415428 0.19566512 -0.26241073 -0.69571724 -10.257306 0 87100 -10.257307 -10.257307 -0.048435263 -0.067186155 -0.037240639 -0.040878996 -10.257307 0 87200 -10.257307 -10.257307 -0.00017055434 0.0053815583 0.0029818099 -0.0088750312 -10.257307 0 87300 -10.257307 -10.257307 0.0027121644 0.0026276292 0.0016345231 0.0038743409 -10.257307 0 87400 -10.257307 -10.257307 -0.001515926 -0.0041080229 -0.0017264495 0.0012866944 -10.257307 0 87500 -10.257307 -10.257307 -0.00055483998 -0.00049886279 -0.0003248154 -0.00084084176 -10.257307 0 87600 -10.257307 -10.257307 -0.00031385537 -0.00035883477 -0.00026272715 -0.0003200042 -10.257307 0 87700 -10.257307 -10.257307 -1.2358545e-05 -1.4612547e-05 -1.2546058e-05 -9.9170285e-06 -10.257307 0 87762 -10.257307 -10.257307 -1.2993645e-09 7.0885927e-09 2.3256211e-10 -1.1219248e-08 -10.257307 0 Loop time of 10.8798 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2573064377 -10.257306717 -10.257306717 Force two-norm initial, final = 0.00205613 8.62947e-10 Force max component initial, final = 0.00181851 1.85685e-10 Final line search alpha, max atom move = 0.5 9.28427e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058067 | 0.058067 | 0.058067 | 0.0 | 0.53 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Other | | 0.1502 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87762 -10.257466 -10.257466 -0.31841617 0.20525955 -0.32973448 -0.83077358 -10.257466 0 87800 -10.257467 -10.257467 0.015920036 0.048316198 -0.00030034945 -0.00025574003 -10.257467 0 87900 -10.257467 -10.257467 -0.0013273561 0.014016433 -0.0085055749 -0.0094929259 -10.257467 0 88000 -10.257467 -10.257467 -0.0052948656 -0.0037870174 -0.005345762 -0.0067518173 -10.257467 0 88100 -10.257467 -10.257467 -0.0038418213 -0.0044028273 -0.0083254861 0.0012028494 -10.257467 0 88200 -10.257467 -10.257467 0.00017170301 -0.00022366111 -8.3349111e-05 0.00082211924 -10.257467 0 88300 -10.257467 -10.257467 -2.5504367e-05 0.00010434913 7.5414205e-05 -0.00025627644 -10.257467 0 88400 -10.257467 -10.257467 5.4265181e-06 -6.5473653e-06 -5.3125708e-06 2.813949e-05 -10.257467 0 88473 -10.257467 -10.257467 3.2518776e-09 1.0276062e-07 1.7369354e-07 -2.6669852e-07 -10.257467 0 Loop time of 10.9483 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2574662308 -10.2574666115 -10.2574666115 Force two-norm initial, final = 0.00244971 2.04429e-09 Force max component initial, final = 0.00217151 6.97108e-10 Final line search alpha, max atom move = 0.5 3.48554e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 0.54 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Other | | 0.1507 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88473 -10.25765 -10.25765 -0.36009814 0.24999672 -0.37666235 -0.9536288 -10.25765 0 88500 -10.25765 -10.25765 -0.11949239 -0.148228 -0.15091419 -0.059334985 -10.25765 0 88600 -10.25765 -10.25765 0.00046979768 0.001563082 0.0018303373 -0.0019840262 -10.25765 0 88700 -10.25765 -10.25765 0.0040534247 0.004284633 0.0012865124 0.0065891286 -10.25765 0 88800 -10.25765 -10.25765 -0.00058592716 -0.00050550553 7.1849813e-05 -0.0013241258 -10.25765 0 88828 -10.25765 -10.25765 -3.4821405e-07 3.0378397e-06 -1.843438e-06 -2.2390438e-06 -10.25765 0 Loop time of 5.48427 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2576497962 -10.2576502904 -10.2576502904 Force two-norm initial, final = 0.00281786 3.4797e-07 Force max component initial, final = 0.00249261 6.63229e-08 Final line search alpha, max atom move = 0.5 3.31614e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3796 | 5.3796 | 5.3796 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 0.53 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Other | | 0.07496 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139655 ave 139655 max 139655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139655 Ave neighs/atom = 1203.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88828 -10.257857 -10.257857 -0.4108078 0.28229546 -0.43385661 -1.0808623 -10.257857 0 88900 -10.257858 -10.257858 -0.0069686368 0.005005207 -0.0081225838 -0.017788533 -10.257858 0 89000 -10.257858 -10.257858 -0.0021028415 0.00080926943 -0.0066658527 -0.00045194116 -10.257858 0 89100 -10.257858 -10.257858 -0.0021327424 -0.0039348138 -0.0057126863 0.0032492729 -10.257858 0 89200 -10.257858 -10.257858 0.00061963384 -0.0018609939 0.0034192057 0.00030068977 -10.257858 0 89219 -10.257858 -10.257858 4.2483271e-05 -0.00021786811 -0.00066004913 0.001005367 -10.257858 0 Loop time of 6.01153 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2578569341 -10.2578575581 -10.2578575581 Force two-norm initial, final = 0.00319823 3.37097e-06 Force max component initial, final = 0.00282513 2.62781e-06 Final line search alpha, max atom move = 1 2.62781e-06 Iterations, force evaluations = 391 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8964 | 5.8964 | 5.8964 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 0.53 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Other | | 0.08269 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89219 -10.258087 -10.258087 -0.46096708 0.30280248 -0.48052877 -1.2051749 -10.258087 0 89300 -10.258088 -10.258088 -0.016611662 -0.023336739 0.033162159 -0.059660408 -10.258088 0 89400 -10.258088 -10.258088 -0.0019859543 -0.0077782681 -0.0013707435 0.0031911488 -10.258088 0 89500 -10.258088 -10.258088 0.00015136133 3.8072095e-06 0.00021805332 0.00023222345 -10.258088 0 89575 -10.258088 -10.258088 8.2243724e-08 1.2960597e-07 -3.2366083e-08 1.4949128e-07 -10.258088 0 Loop time of 5.48515 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2580874633 -10.2580882321 -10.2580882321 Force two-norm initial, final = 0.00355499 8.90283e-09 Force max component initial, final = 0.00315001 2.00131e-09 Final line search alpha, max atom move = 0.5 1.00066e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3799 | 5.3799 | 5.3799 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029528 | 0.029528 | 0.029528 | 0.0 | 0.54 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Other | | 0.07536 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139649 ave 139649 max 139649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139649 Ave neighs/atom = 1203.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89575 -10.258341 -10.258341 -0.49634178 0.35047149 -0.52554216 -1.3139547 -10.258341 0 89600 -10.258342 -10.258342 -0.024779283 -0.10497639 0.048081431 -0.017442889 -10.258342 0 89700 -10.258342 -10.258342 0.00012838282 -0.00033738616 -0.00039800396 0.0011205386 -10.258342 0 89798 -10.258342 -10.258342 0.0014650108 0.0025233424 0.0019464798 -7.4789783e-05 -10.258342 0 Loop time of 3.44246 on 1 procs for 223 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2583411122 -10.2583420307 -10.2583420307 Force two-norm initial, final = 0.00389038 8.70361e-06 Force max component initial, final = 0.00343428 6.5951e-06 Final line search alpha, max atom move = 1 6.5951e-06 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3765 | 3.3765 | 3.3765 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Other | | 0.04719 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139657 ave 139657 max 139657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139657 Ave neighs/atom = 1203.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89798 -10.258618 -10.258618 -0.5389862 0.38690208 -0.57322601 -1.4306347 -10.258618 0 89800 -10.258618 -10.258618 -0.099456081 -0.18437519 -0.14355309 0.02956004 -10.258618 0 89900 -10.258619 -10.258619 -0.0060228102 -0.012640226 0.0051895999 -0.010617804 -10.258619 0 90000 -10.258619 -10.258619 -0.0026627674 -0.00030586504 -0.0058762312 -0.0018062059 -10.258619 0 90100 -10.258619 -10.258619 1.5142561e-05 3.0637365e-05 -1.3997827e-05 2.8788146e-05 -10.258619 0 90153 -10.258619 -10.258619 -6.1697036e-08 -1.3891596e-07 -3.807326e-08 -8.1018923e-09 -10.258619 0 Loop time of 5.491 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2586175355 -10.2586186175 -10.2586186175 Force two-norm initial, final = 0.00423964 4.27531e-08 Force max component initial, final = 0.00373918 9.25003e-09 Final line search alpha, max atom move = 0.5 4.62501e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3861 | 5.3861 | 5.3861 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 0.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Other | | 0.07512 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139657 ave 139657 max 139657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139657 Ave neighs/atom = 1203.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90153 -10.258916 -10.258916 -0.57744172 0.42958711 -0.61803069 -1.5438816 -10.258916 0 90200 -10.258918 -10.258918 0.0073848466 -0.02636886 0.013401614 0.035121786 -10.258918 0 90300 -10.258918 -10.258918 -0.011627967 -0.005381714 -0.0145854 -0.014916788 -10.258918 0 90400 -10.258918 -10.258918 0.00090861454 0.00080868583 0.0017849605 0.00013219732 -10.258918 0 90500 -10.258918 -10.258918 -5.374158e-06 -0.00022285672 -0.0010058738 0.0012126081 -10.258918 0 90508 -10.258918 -10.258918 -4.927845e-07 -5.8198557e-07 1.532842e-06 -2.4292099e-06 -10.258918 0 Loop time of 5.45885 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2589163963 -10.2589176589 -10.2589176589 Force two-norm initial, final = 0.00458221 2.46623e-07 Force max component initial, final = 0.0040351 5.30938e-08 Final line search alpha, max atom move = 0.5 2.65469e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3546 | 5.3546 | 5.3546 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0292 | 0.0292 | 0.0292 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Other | | 0.07468 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139689 ave 139689 max 139689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139689 Ave neighs/atom = 1204.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90508 -10.259237 -10.259237 -0.61992969 0.46468562 -0.6737826 -1.6506921 -10.259237 0 90600 -10.259239 -10.259239 -0.017059926 -0.059594698 0.00082430416 0.0075906155 -10.259239 0 90700 -10.259239 -10.259239 0.014708065 0.024783753 0.0056093516 0.013731091 -10.259239 0 90800 -10.259239 -10.259239 0.002179977 0.0029654475 0.0013626701 0.0022118133 -10.259239 0 90900 -10.259239 -10.259239 3.9730106e-05 -9.7350756e-07 -0.00013489112 0.00025505494 -10.259239 0 90970 -10.259239 -10.259239 -0.00080101849 0.00059607221 -0.0018565325 -0.0011425952 -10.259239 0 Loop time of 7.10315 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2592373541 -10.2592388043 -10.2592388043 Force two-norm initial, final = 0.0049151 5.91973e-06 Force max component initial, final = 0.00431417 4.85206e-06 Final line search alpha, max atom move = 1 4.85206e-06 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9675 | 6.9675 | 6.9675 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037947 | 0.037947 | 0.037947 | 0.0 | 0.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.09719 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139689 ave 139689 max 139689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139689 Ave neighs/atom = 1204.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90970 -10.25958 -10.25958 -0.6812735 0.49175714 -0.73295334 -1.8026243 -10.25958 0 91000 -10.259582 -10.259582 0.035023107 0.019237156 0.015091403 0.070740763 -10.259582 0 91100 -10.259582 -10.259582 -0.012725082 -0.0022753118 -0.010501859 -0.025398076 -10.259582 0 91200 -10.259582 -10.259582 0.0035343083 0.0024696318 0.0046439739 0.0034893192 -10.259582 0 91300 -10.259582 -10.259582 -0.00083520334 3.9198675e-05 -0.0021497422 -0.00039506647 -10.259582 0 91400 -10.259582 -10.259582 -0.00013721541 -0.00046553639 0.00036412867 -0.00031023851 -10.259582 0 91500 -10.259582 -10.259582 -1.2000879e-05 -4.3936492e-05 8.3734952e-06 -4.3964041e-07 -10.259582 0 91600 -10.259582 -10.259582 -7.7835178e-06 2.1390439e-06 -1.8296735e-05 -7.1928627e-06 -10.259582 0 91676 -10.259582 -10.259582 2.5335023e-09 -8.5106127e-08 1.5339579e-07 -6.0689154e-08 -10.259582 0 Loop time of 10.8768 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2595799951 -10.2595816575 -10.2595816575 Force two-norm initial, final = 0.0053497 6.1174e-09 Force max component initial, final = 0.00471115 1.34303e-09 Final line search alpha, max atom move = 0.5 6.71516e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.668 | 10.668 | 10.668 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058263 | 0.058263 | 0.058263 | 0.0 | 0.54 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.1493 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139665 ave 139665 max 139665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139665 Ave neighs/atom = 1204.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91676 -10.259944 -10.259944 -0.70509677 0.52979166 -0.77360932 -1.8714727 -10.259944 0 91700 -10.259946 -10.259946 0.39425928 0.60976596 0.30005652 0.27295537 -10.259946 0 91800 -10.259946 -10.259946 0.0042933323 0.0049215497 0.0037475116 0.0042109355 -10.259946 0 91900 -10.259946 -10.259946 -0.00012304346 -0.0012547994 0.00035823147 0.00052743757 -10.259946 0 92000 -10.259946 -10.259946 -0.00010134099 -4.7202347e-05 -0.00010725193 -0.00014956869 -10.259946 0 92019 -10.259946 -10.259946 -0.00015437234 -0.00044812073 -8.9555387e-05 7.4559103e-05 -10.259946 0 Loop time of 5.28725 on 1 procs for 343 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2599438211 -10.2599456736 -10.2599456736 Force two-norm initial, final = 0.00558259 1.21272e-06 Force max component initial, final = 0.00489097 1.17109e-06 Final line search alpha, max atom move = 1 1.17109e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1858 | 5.1858 | 5.1858 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 0.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Other | | 0.07289 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14141 ave 14141 max 14141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139713 ave 139713 max 139713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139713 Ave neighs/atom = 1204.42 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92019 -10.260328 -10.260328 -0.74767921 0.55781079 -0.82397245 -1.976876 -10.260328 0 92100 -10.26033 -10.26033 0.038858731 0.021204922 0.035233744 0.060137529 -10.26033 0 92200 -10.26033 -10.26033 0.0006471942 -0.0027730631 0.0011679609 0.0035466848 -10.26033 0 92300 -10.26033 -10.26033 4.5790677e-05 -5.186738e-05 2.8788063e-05 0.00016045135 -10.26033 0 92379 -10.26033 -10.26033 -1.3419639e-08 -3.4083051e-07 -2.9809876e-07 5.9867036e-07 -10.26033 0 Loop time of 5.57776 on 1 procs for 360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2603282586 -10.2603303234 -10.2603303234 Force two-norm initial, final = 0.00590195 4.47967e-09 Force max component initial, final = 0.00516631 1.56455e-09 Final line search alpha, max atom move = 0.5 7.82277e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4717 | 5.4717 | 5.4717 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 0.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Other | | 0.07585 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14141 ave 14141 max 14141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139729 ave 139729 max 139729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139729 Ave neighs/atom = 1204.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92379 -10.260733 -10.260733 -0.78548049 0.59314247 -0.87268426 -2.0768997 -10.260733 0 92400 -10.260735 -10.260735 0.10952385 -0.089158721 0.022919673 0.39481061 -10.260735 0 92500 -10.260735 -10.260735 0.0011060496 0.0084445919 -0.00046038526 -0.0046660579 -10.260735 0 92600 -10.260735 -10.260735 -0.0013954847 -0.0062865209 1.0596557e-05 0.0020894702 -10.260735 0 92700 -10.260735 -10.260735 9.701512e-06 3.0332261e-05 9.1758069e-06 -1.0403531e-05 -10.260735 0 92781 -10.260735 -10.260735 -1.0435124e-06 -1.5586015e-06 -8.1297801e-07 -7.5895771e-07 -10.260735 0 Loop time of 6.19233 on 1 procs for 402 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2607327181 -10.2607349979 -10.2607349979 Force two-norm initial, final = 0.00621177 6.58152e-09 Force max component initial, final = 0.00542757 4.07294e-09 Final line search alpha, max atom move = 1 4.07294e-09 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0739 | 6.0739 | 6.0739 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03291 | 0.03291 | 0.03291 | 0.0 | 0.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Other | | 0.08505 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14141 ave 14141 max 14141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139729 ave 139729 max 139729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139729 Ave neighs/atom = 1204.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92781 -10.261156 -10.261156 -0.82355748 0.62536114 -0.92203366 -2.1739999 -10.261156 0 92800 -10.261159 -10.261159 0.038075609 0.067008759 0.12201928 -0.074801212 -10.261159 0 92900 -10.261159 -10.261159 0.042057946 0.014177764 0.032348 0.079648072 -10.261159 0 93000 -10.261159 -10.261159 -0.0054773032 -0.010092829 -0.0037870218 -0.0025520587 -10.261159 0 93100 -10.261159 -10.261159 -0.000236362 -0.0014782367 0.0095927403 -0.0088235895 -10.261159 0 93200 -10.261159 -10.261159 0.00015276725 -0.00091718233 0.00092302147 0.00045246261 -10.261159 0 93300 -10.261159 -10.261159 0.00051893828 0.00066140073 -0.00011232733 0.0010077415 -10.261159 0 93400 -10.261159 -10.261159 1.8251953e-06 1.0050076e-05 3.0382387e-06 -7.6127286e-06 -10.261159 0 93500 -10.261159 -10.261159 4.2701347e-07 2.6726312e-07 2.9910148e-07 7.1467581e-07 -10.261159 0 93513 -10.261159 -10.261159 8.4839107e-08 1.7063607e-07 1.5136563e-07 -6.7484381e-08 -10.261159 0 Loop time of 11.2713 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2611564916 -10.26115899 -10.26115899 Force two-norm initial, final = 0.00651316 1.21967e-09 Force max component initial, final = 0.00568117 4.45894e-10 Final line search alpha, max atom move = 0.5 2.22947e-10 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060085 | 0.060085 | 0.060085 | 0.0 | 0.53 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.01 Other | | 0.1547 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14141 ave 14141 max 14141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139737 ave 139737 max 139737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139737 Ave neighs/atom = 1204.63 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93513 -10.261599 -10.261599 -0.85372465 0.66733277 -0.96455404 -2.2639527 -10.261599 0 93600 -10.261601 -10.261601 0.025198254 -0.0055563611 0.031934011 0.049217113 -10.261601 0 93700 -10.261602 -10.261602 -0.0080856873 -0.0053648143 -0.012227415 -0.006664833 -10.261602 0 93800 -10.261602 -10.261602 -0.001741319 -0.0031425298 0.0044620604 -0.0065434877 -10.261602 0 93900 -10.261602 -10.261602 -4.5839221e-06 -0.00048730147 0.0020480073 -0.0015744576 -10.261602 0 94000 -10.261602 -10.261602 1.8753383e-06 0.00012981259 -2.2570906e-05 -0.00010161567 -10.261602 0 94100 -10.261602 -10.261602 -2.888419e-07 -1.1859081e-07 2.3509047e-07 -9.8302537e-07 -10.261602 0 94129 -10.261602 -10.261602 7.4841083e-07 3.8049419e-07 1.0133762e-06 8.5136208e-07 -10.261602 0 Loop time of 9.50288 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2615988417 -10.2616015565 -10.2616015565 Force two-norm initial, final = 0.00679765 3.81631e-09 Force max component initial, final = 0.00591607 2.64805e-09 Final line search alpha, max atom move = 1 2.64805e-09 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3166 | 9.3166 | 9.3166 | 0.0 | 98.04 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 0.04 Comm | 0.050993 | 0.050993 | 0.050993 | 0.0 | 0.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.01 Other | | 0.1308 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14141 ave 14141 max 14141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139737 ave 139737 max 139737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139737 Ave neighs/atom = 1204.63 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94129 -10.262059 -10.262059 -0.87742704 0.70937957 -1.0065183 -2.3351423 -10.262059 0 94200 -10.262062 -10.262062 -0.20650279 -0.090865928 -0.19350641 -0.33513605 -10.262062 0 94300 -10.262062 -10.262062 0.10668603 0.11608869 0.15521876 0.048750645 -10.262062 0 94400 -10.262062 -10.262062 0.00038572387 0.00037147307 -0.0043209514 0.00510665 -10.262062 0 94500 -10.262062 -10.262062 0.00021359947 -0.00013967361 -0.00020180926 0.00098228129 -10.262062 0 94600 -10.262062 -10.262062 -0.0011854278 -0.00097752613 -0.0010927675 -0.0014859898 -10.262062 0 94700 -10.262062 -10.262062 -8.4938551e-05 -0.00021775175 -0.00021996344 0.00018289953 -10.262062 0 94744 -10.262062 -10.262062 1.4108738e-05 8.9256794e-05 9.3402329e-05 -0.00014033291 -10.262062 0 Loop time of 9.47794 on 1 procs for 615 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.262058966 -10.2620618907 -10.2620618907 Force two-norm initial, final = 0.00703877 5.08094e-07 Force max component initial, final = 0.00610192 3.66703e-07 Final line search alpha, max atom move = 1 3.66703e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2926 | 9.2926 | 9.2926 | 0.0 | 98.04 Neigh | 0.0037639 | 0.0037639 | 0.0037639 | 0.0 | 0.04 Comm | 0.050869 | 0.050869 | 0.050869 | 0.0 | 0.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Other | | 0.13 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14140 ave 14140 max 14140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139777 ave 139777 max 139777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139777 Ave neighs/atom = 1204.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94744 -10.262536 -10.262536 -0.91980216 0.73818801 -1.0669504 -2.4306441 -10.262536 0 94800 -10.262539 -10.262539 -0.025750984 0.18163422 -0.03897997 -0.2199072 -10.262539 0 94900 -10.262539 -10.262539 -0.056358207 -0.059927977 -0.16527974 0.056133099 -10.262539 0 95000 -10.262539 -10.262539 0.0088671408 0.010605283 0.0068873156 0.0091088235 -10.262539 0 95100 -10.262539 -10.262539 -0.0008909513 -0.00086688405 -0.00083263501 -0.00097333485 -10.262539 0 95200 -10.262539 -10.262539 2.9976436e-05 1.7172452e-05 4.9680465e-05 2.3076392e-05 -10.262539 0 95300 -10.262539 -10.262539 2.6937333e-06 1.1010229e-06 9.2592235e-06 -2.2790465e-06 -10.262539 0 95400 -10.262539 -10.262539 4.8602882e-08 4.2360852e-07 -2.5649906e-07 -2.1300824e-08 -10.262539 0 95500 -10.262539 -10.262539 -1.1215896e-08 -2.2626125e-08 -2.1656851e-08 1.0635287e-08 -10.262539 0 95600 -10.262539 -10.262539 -4.3587518e-10 -1.1394036e-09 -1.3345478e-09 1.1663259e-09 -10.262539 0 95660 -10.262539 -10.262539 2.4894629e-12 -2.4738086e-11 2.1469922e-11 1.0736554e-11 -10.262539 0 Loop time of 14.1056 on 1 procs for 916 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2625359424 -10.2625390864 -10.2625390864 Force two-norm initial, final = 0.00734383 1.26652e-13 Force max component initial, final = 0.00635128 6.46377e-14 Final line search alpha, max atom move = 1 6.46377e-14 Iterations, force evaluations = 916 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.831 | 13.831 | 13.831 | 0.0 | 98.05 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 0.03 Comm | 0.076078 | 0.076078 | 0.076078 | 0.0 | 0.54 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Other | | 0.1938 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14140 ave 14140 max 14140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139784 ave 139784 max 139784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139784 Ave neighs/atom = 1205.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95660 -10.263029 -10.263029 -0.94425662 0.78845176 -1.1174277 -2.5037939 -10.263029 0 95700 -10.263032 -10.263032 0.077422277 0.0025027684 0.060574874 0.16918919 -10.263032 0 95800 -10.263032 -10.263032 -0.056690555 -0.0059204637 -0.030870353 -0.13328085 -10.263032 0 95900 -10.263032 -10.263032 0.0014539919 -0.0035162663 -0.011452576 0.019330818 -10.263032 0 96000 -10.263032 -10.263032 0.00034123143 0.0015448746 0.00022107038 -0.00074225068 -10.263032 0 96100 -10.263032 -10.263032 0.00092728843 0.004991399 -0.00134598 -0.00086355375 -10.263032 0 96200 -10.263032 -10.263032 -0.0015125583 -0.00063396104 0.0011169059 -0.0050206198 -10.263032 0 96300 -10.263032 -10.263032 -5.2064901e-05 -7.6989506e-05 -1.1964784e-05 -6.7240412e-05 -10.263032 0 96371 -10.263032 -10.263032 7.7499257e-08 -1.3358062e-06 1.5730359e-06 -4.7319252e-09 -10.263032 0 Loop time of 11.0116 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2630287218 -10.2630320718 -10.2630320718 Force two-norm initial, final = 0.00760312 8.79088e-09 Force max component initial, final = 0.00654221 4.11012e-09 Final line search alpha, max atom move = 0.5 2.05506e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.796 | 10.796 | 10.796 | 0.0 | 98.04 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.03 Comm | 0.059348 | 0.059348 | 0.059348 | 0.0 | 0.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1515 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14140 ave 14140 max 14140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139776 ave 139776 max 139776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139776 Ave neighs/atom = 1204.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96371 -10.263536 -10.263536 -0.9838939 0.82838309 -1.1691904 -2.6108744 -10.263536 0 96400 -10.263539 -10.263539 0.10568897 -0.031400101 0.096688466 0.25177854 -10.263539 0 96500 -10.26354 -10.26354 0.075013716 0.06870037 0.026101298 0.13023948 -10.26354 0 96600 -10.26354 -10.26354 0.0096168164 0.012754446 0.013505591 0.0025904121 -10.26354 0 96700 -10.26354 -10.26354 0.00095667438 0.0018839388 0.0016805102 -0.0006944258 -10.26354 0 96800 -10.26354 -10.26354 -0.0024096171 -0.0028971046 0.0026720841 -0.0070038308 -10.26354 0 96876 -10.26354 -10.26354 -7.6046523e-06 3.4395817e-05 -1.4295197e-05 -4.2914577e-05 -10.26354 0 Loop time of 7.78523 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2635362305 -10.2635397933 -10.2635397933 Force two-norm initial, final = 0.0079324 2.00894e-07 Force max component initial, final = 0.00682179 1.1213e-07 Final line search alpha, max atom move = 1 1.1213e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6309 | 7.6309 | 7.6309 | 0.0 | 98.02 Neigh | 0.0038168 | 0.0038168 | 0.0038168 | 0.0 | 0.05 Comm | 0.042223 | 0.042223 | 0.042223 | 0.0 | 0.54 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.01 Other | | 0.1076 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14140 ave 14140 max 14140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139784 ave 139784 max 139784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139784 Ave neighs/atom = 1205.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96876 -10.264057 -10.264057 -1.0115707 0.8450315 -1.2289453 -2.6507984 -10.264057 0 96900 -10.26406 -10.26406 -0.55616913 -0.69413624 -0.43108773 -0.54328343 -10.26406 0 97000 -10.264061 -10.264061 -0.049227378 -0.045914484 -0.067580742 -0.03418691 -10.264061 0 97100 -10.264061 -10.264061 -0.010407704 -0.026939618 -0.010117972 0.0058344779 -10.264061 0 97200 -10.264061 -10.264061 -5.9782319e-05 -0.0002359661 -0.0010266038 0.001083223 -10.264061 0 97300 -10.264061 -10.264061 0.0016056647 0.00066762964 0.0026106626 0.001538702 -10.264061 0 97400 -10.264061 -10.264061 -1.6171315e-05 -6.7848411e-05 2.8427891e-05 -9.0934245e-06 -10.264061 0 97500 -10.264061 -10.264061 -3.2052266e-08 -1.5142919e-07 1.5632781e-07 -1.0105542e-07 -10.264061 0 97580 -10.264061 -10.264061 -1.3961697e-10 -1.9112382e-09 5.6239552e-09 -4.131568e-09 -10.264061 0 Loop time of 10.8625 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2640572477 -10.2640609886 -10.2640609886 Force two-norm initial, final = 0.00810216 2.15191e-11 Force max component initial, final = 0.00692587 1.46936e-11 Final line search alpha, max atom move = 1 1.46936e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 98.04 Neigh | 0.003777 | 0.003777 | 0.003777 | 0.0 | 0.03 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 0.54 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.01 Other | | 0.1494 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14152 ave 14152 max 14152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139768 ave 139768 max 139768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139768 Ave neighs/atom = 1204.9 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97580 -10.26459 -10.26459 -1.0238235 0.89201706 -1.2606821 -2.7028055 -10.26459 0 97600 -10.264594 -10.264594 -0.16166321 -0.1448323 0.012444029 -0.35260137 -10.264594 0 97700 -10.264594 -10.264594 -0.060206748 0.0042909727 -0.061151091 -0.12376012 -10.264594 0 97800 -10.264594 -10.264594 -0.014204558 -0.015157499 -0.010241704 -0.017214473 -10.264594 0 97900 -10.264594 -10.264594 -0.0012125365 -0.0026375452 -0.0016730447 0.00067298055 -10.264594 0 98000 -10.264594 -10.264594 0.0010890791 0.00029735018 0.0017129908 0.0012568963 -10.264594 0 98100 -10.264594 -10.264594 -3.1095319e-05 6.4704677e-05 -0.00012585565 -3.2134984e-05 -10.264594 0 98170 -10.264594 -10.264594 -6.2269554e-05 -7.3368015e-05 -4.713109e-05 -6.6309556e-05 -10.264594 0 Loop time of 9.10042 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2645903526 -10.264594259 -10.264594259 Force two-norm initial, final = 0.00829151 2.87128e-07 Force max component initial, final = 0.00706151 1.91675e-07 Final line search alpha, max atom move = 1 1.91675e-07 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9215 | 8.9215 | 8.9215 | 0.0 | 98.03 Neigh | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.04 Comm | 0.049313 | 0.049313 | 0.049313 | 0.0 | 0.54 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Other | | 0.1252 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139752 ave 139752 max 139752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139752 Ave neighs/atom = 1204.76 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98170 -10.265134 -10.265134 -1.0458849 0.93702176 -1.3086054 -2.7660711 -10.265134 0 98200 -10.265138 -10.265138 0.11102474 0.20538387 0.35506812 -0.22737776 -10.265138 0 98300 -10.265138 -10.265138 -0.050927002 -0.048317335 -0.096444487 -0.008019185 -10.265138 0 98400 -10.265138 -10.265138 0.003642843 0.0037668114 0.005407304 0.0017544135 -10.265138 0 98500 -10.265138 -10.265138 -0.00071304993 -0.00079449542 -0.0007895889 -0.00055506546 -10.265138 0 98529 -10.265138 -10.265138 8.5089166e-06 6.8282806e-06 1.3427275e-05 5.2711938e-06 -10.265138 0 Loop time of 5.5421 on 1 procs for 359 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2651340624 -10.2651381442 -10.2651381442 Force two-norm initial, final = 0.0085212 3.76119e-07 Force max component initial, final = 0.00722655 6.58765e-08 Final line search alpha, max atom move = 0.5 3.29382e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4322 | 5.4322 | 5.4322 | 0.0 | 98.02 Neigh | 0.003782 | 0.003782 | 0.003782 | 0.0 | 0.07 Comm | 0.029687 | 0.029687 | 0.029687 | 0.0 | 0.54 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Other | | 0.07593 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139759 ave 139759 max 139759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139759 Ave neighs/atom = 1204.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98529 -10.265687 -10.265687 -1.0615215 0.96552044 -1.3534491 -2.7966358 -10.265687 0 98600 -10.265691 -10.265691 0.10589062 0.14559071 0.098809592 0.073271567 -10.265691 0 98700 -10.265691 -10.265691 0.010191056 -0.023419628 -0.012473281 0.066466076 -10.265691 0 98800 -10.265691 -10.265691 -0.0073026607 -0.0088657961 -0.0068917204 -0.0061504658 -10.265691 0 98900 -10.265691 -10.265691 -0.00031343072 0.0022838063 0.0019803081 -0.0052044066 -10.265691 0 99000 -10.265691 -10.265691 0.00015395109 -0.00070484231 -0.00079439162 0.0019610872 -10.265691 0 99100 -10.265691 -10.265691 -8.1748265e-05 -0.00012641727 -0.00011145521 -7.3723161e-06 -10.265691 0 99200 -10.265691 -10.265691 -7.7401303e-05 -6.1212323e-05 -6.0129808e-05 -0.00011086178 -10.265691 0 99245 -10.265691 -10.265691 -1.2508949e-07 -2.9235954e-07 1.2604005e-07 -2.0894899e-07 -10.265691 0 Loop time of 11.0198 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2656868189 -10.2656910131 -10.2656910131 Force two-norm initial, final = 0.00866232 1.23089e-08 Force max component initial, final = 0.00730614 1.88973e-09 Final line search alpha, max atom move = 0.5 9.44863e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 98.05 Neigh | 0.0037768 | 0.0037768 | 0.0037768 | 0.0 | 0.03 Comm | 0.059211 | 0.059211 | 0.059211 | 0.0 | 0.54 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1513 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139751 ave 139751 max 139751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139751 Ave neighs/atom = 1204.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99245 -10.266247 -10.266247 -1.0721589 1.0075915 -1.3981312 -2.8259368 -10.266247 0 99300 -10.266251 -10.266251 -0.0099750604 -0.17421709 -0.11252094 0.25681285 -10.266251 0 99400 -10.266251 -10.266251 -0.13904609 -0.086761698 -0.14671057 -0.18366602 -10.266251 0 99500 -10.266251 -10.266251 0.007656863 0.013551821 0.018258358 -0.0088395897 -10.266251 0 99600 -10.266251 -10.266251 0.0031953426 0.0031258252 0.0032484206 0.003211782 -10.266251 0 99635 -10.266251 -10.266251 -3.8566452e-05 -9.4554995e-06 -1.9207292e-05 -8.7036565e-05 -10.266251 0 Loop time of 6.00298 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2662467629 -10.266251063 -10.266251063 Force two-norm initial, final = 0.00881079 4.82697e-07 Force max component initial, final = 0.00738243 2.27375e-07 Final line search alpha, max atom move = 0.5 1.13687e-07 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.884 | 5.884 | 5.884 | 0.0 | 98.02 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.06 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Other | | 0.08228 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139791 ave 139791 max 139791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139791 Ave neighs/atom = 1205.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99635 -10.266812 -10.266812 -1.0791117 1.0519454 -1.4421727 -2.8471079 -10.266812 0 99700 -10.266816 -10.266816 -0.10445965 -0.060160719 -0.055522547 -0.19769568 -10.266816 0 99800 -10.266816 -10.266816 0.040235376 0.076103413 0.052762973 -0.0081602587 -10.266816 0 99900 -10.266816 -10.266816 0.00097569751 -0.0028047931 -0.0016673833 0.007399269 -10.266816 0 100000 -10.266816 -10.266816 0.00025766551 -0.0024816259 0.0041361792 -0.00088155681 -10.266816 0 100100 -10.266816 -10.266816 0.00010184375 -1.353309e-05 9.6241495e-05 0.00022282285 -10.266816 0 100200 -10.266816 -10.266816 -1.3349113e-07 -2.7940365e-07 -2.0395824e-07 8.2888487e-08 -10.266816 0 100250 -10.266816 -10.266816 5.6592854e-08 4.3335155e-08 8.5380854e-08 4.1062552e-08 -10.266816 0 Loop time of 9.48519 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2668119857 -10.2668163641 -10.2668163641 Force two-norm initial, final = 0.00894268 2.79991e-10 Force max component initial, final = 0.00743746 2.23035e-10 Final line search alpha, max atom move = 1 2.23035e-10 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2995 | 9.2995 | 9.2995 | 0.0 | 98.04 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.04 Comm | 0.050809 | 0.050809 | 0.050809 | 0.0 | 0.54 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.01 Other | | 0.1303 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139787 ave 139787 max 139787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139787 Ave neighs/atom = 1205.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100250 -10.26738 -10.26738 -1.0835585 1.0929726 -1.4850504 -2.8585976 -10.26738 0 100300 -10.267384 -10.267384 -0.11233393 -0.069050788 -0.040424092 -0.22752692 -10.267384 0 100400 -10.267385 -10.267385 0.05240839 0.11928185 0.067904474 -0.029961154 -10.267385 0 100500 -10.267385 -10.267385 0.012674183 0.0012550303 0.00060618569 0.036161334 -10.267385 0 100600 -10.267385 -10.267385 -0.0029337142 -0.0047211843 -0.0033990189 -0.00068093925 -10.267385 0 100623 -10.267385 -10.267385 5.6698291e-07 -2.1352335e-05 1.6652754e-05 6.4005293e-06 -10.267385 0 Loop time of 5.75698 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2673803857 -10.2673848152 -10.2673848152 Force two-norm initial, final = 0.00904988 6.69297e-07 Force max component initial, final = 0.00746721 1.36225e-07 Final line search alpha, max atom move = 0.5 6.81127e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6428 | 5.6428 | 5.6428 | 0.0 | 98.02 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.06 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.54 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Other | | 0.07908 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139779 ave 139779 max 139779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139779 Ave neighs/atom = 1204.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100623 -10.26795 -10.26795 -1.088523 1.1247689 -1.5300668 -2.860271 -10.26795 0 100700 -10.267954 -10.267954 -0.060523599 -0.10055924 -0.10541108 0.024399519 -10.267954 0 100800 -10.267954 -10.267954 -0.068061678 -0.045701612 -0.021048157 -0.13743527 -10.267954 0 100900 -10.267954 -10.267954 0.0080389659 0.014771526 0.015702569 -0.0063571976 -10.267954 0 101000 -10.267954 -10.267954 -8.3249114e-06 -7.6114879e-05 -0.00011703628 0.00016817643 -10.267954 0 101100 -10.267954 -10.267954 -3.1290875e-05 9.5096491e-06 7.066389e-05 -0.00017404616 -10.267954 0 101129 -10.267954 -10.267954 2.4844247e-06 9.4243064e-06 -1.965716e-06 -5.3161808e-09 -10.267954 0 Loop time of 7.80728 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2679497356 -10.2679541802 -10.2679541802 Force two-norm initial, final = 0.00913103 3.19914e-08 Force max component initial, final = 0.00747131 2.46157e-08 Final line search alpha, max atom move = 0.5 1.23078e-08 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6546 | 7.6546 | 7.6546 | 0.0 | 98.04 Neigh | 0.003756 | 0.003756 | 0.003756 | 0.0 | 0.05 Comm | 0.041768 | 0.041768 | 0.041768 | 0.0 | 0.53 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.01 Other | | 0.1066 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139779 ave 139779 max 139779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139779 Ave neighs/atom = 1204.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101129 -10.268518 -10.268518 -1.0793735 1.1759578 -1.566891 -2.8471872 -10.268518 0 101200 -10.268522 -10.268522 0.13837979 0.3245751 0.16924389 -0.078679633 -10.268522 0 101300 -10.268522 -10.268522 0.12593158 0.13416835 0.19218244 0.051443947 -10.268522 0 101400 -10.268522 -10.268522 0.0075486639 0.0068542518 0.0058134844 0.0099782556 -10.268522 0 101497 -10.268522 -10.268522 6.9883908e-07 -3.4264285e-06 6.7411246e-06 -1.2181789e-06 -10.268522 0 Loop time of 5.68725 on 1 procs for 368 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2685176085 -10.2685220394 -10.2685220394 Force two-norm initial, final = 0.00918821 6.50637e-07 Force max component initial, final = 0.00743687 1.14835e-07 Final line search alpha, max atom move = 0.5 5.74177e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5746 | 5.5746 | 5.5746 | 0.0 | 98.02 Neigh | 0.0038052 | 0.0038052 | 0.0038052 | 0.0 | 0.07 Comm | 0.030455 | 0.030455 | 0.030455 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Other | | 0.07797 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139787 ave 139787 max 139787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139787 Ave neighs/atom = 1205.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101497 -10.269081 -10.269081 -1.0606042 1.2275331 -1.6103255 -2.79902 -10.269081 0 101500 -10.269082 -10.269082 0.45598094 -0.63558459 1.4112347 0.59229272 -10.269082 0 101600 -10.269086 -10.269086 0.021070769 -0.043176443 -0.02680074 0.13318949 -10.269086 0 101700 -10.269086 -10.269086 0.0065521269 -0.017820002 -0.0023949593 0.039871342 -10.269086 0 101800 -10.269086 -10.269086 0.00080071974 -0.0026878265 -0.0028534373 0.007943423 -10.269086 0 101900 -10.269086 -10.269086 0.0014783829 0.0052778322 0.0002401362 -0.0010828196 -10.269086 0 102000 -10.269086 -10.269086 2.0468857e-05 1.895869e-05 -1.2963243e-05 5.5411126e-05 -10.269086 0 102100 -10.269086 -10.269086 5.5747726e-05 7.1567639e-05 8.5552104e-05 1.0123435e-05 -10.269086 0 102200 -10.269086 -10.269086 7.4722668e-08 -6.7478575e-08 -1.268925e-07 4.1853908e-07 -10.269086 0 102203 -10.269086 -10.269086 4.0742868e-09 -6.9910173e-09 1.4139085e-08 5.0747929e-09 -10.269086 0 Loop time of 10.8939 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2690814578 -10.2690858131 -10.2690858131 Force two-norm initial, final = 0.00918169 1.02023e-09 Force max component initial, final = 0.00731079 2.02858e-10 Final line search alpha, max atom move = 0.5 1.01429e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 98.05 Neigh | 0.003741 | 0.003741 | 0.003741 | 0.0 | 0.03 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 0.54 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.1497 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139795 ave 139795 max 139795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139795 Ave neighs/atom = 1205.13 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102203 -10.269638 -10.269638 -1.0539474 1.2607335 -1.6422365 -2.7803393 -10.269638 0 102300 -10.269643 -10.269643 -0.061715598 0.035412749 -0.023455927 -0.19710362 -10.269643 0 102400 -10.269643 -10.269643 -0.030347188 -0.023179518 -0.027655231 -0.040206816 -10.269643 0 102500 -10.269643 -10.269643 -0.0011252173 -0.0021031525 -0.0015408106 0.00026831119 -10.269643 0 102600 -10.269643 -10.269643 0.0028669027 0.00082594462 0.0037502972 0.0040244663 -10.269643 0 102700 -10.269643 -10.269643 -1.3412014e-05 -1.4405446e-05 7.4802217e-06 -3.3310816e-05 -10.269643 0 102800 -10.269643 -10.269643 -3.3763347e-07 -7.7298953e-06 -3.1590891e-07 7.0329038e-06 -10.269643 0 102900 -10.269643 -10.269643 6.9460197e-08 7.8279582e-08 1.325359e-07 -2.4348914e-09 -10.269643 0 102909 -10.269643 -10.269643 7.1666735e-10 7.6664909e-10 8.7294233e-10 5.1041064e-10 -10.269643 0 Loop time of 10.8857 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2696383948 -10.2696426647 -10.2696426647 Force two-norm initial, final = 0.00920811 7.53728e-11 Force max component initial, final = 0.00726174 1.26894e-11 Final line search alpha, max atom move = 0.5 6.34468e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 98.04 Neigh | 0.0037448 | 0.0037448 | 0.0037448 | 0.0 | 0.03 Comm | 0.058522 | 0.058522 | 0.058522 | 0.0 | 0.54 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.1498 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14138 ave 14138 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139783 ave 139783 max 139783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139783 Ave neighs/atom = 1205.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102909 -10.270185 -10.270185 -1.035376 1.3021779 -1.6769266 -2.7313792 -10.270185 0 103000 -10.270189 -10.270189 0.13006368 0.16978923 0.1733397 0.047062118 -10.270189 0 103100 -10.27019 -10.27019 -0.020169427 -0.025499984 -0.022616637 -0.012391659 -10.27019 0 103200 -10.27019 -10.27019 0.0049847125 0.0042336494 0.0050764892 0.0056439989 -10.27019 0 103300 -10.27019 -10.27019 0.00057956958 0.005590766 -0.00028315074 -0.0035689066 -10.27019 0 103400 -10.27019 -10.27019 0.00047780914 0.00046160709 0.00012265852 0.00084916183 -10.27019 0 103500 -10.27019 -10.27019 -2.6414146e-06 -5.3615198e-06 -2.3137405e-06 -2.4898346e-07 -10.27019 0 103525 -10.27019 -10.27019 5.0127086e-06 -1.9615371e-06 3.5394915e-06 1.3460172e-05 -10.27019 0 Loop time of 9.50562 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2701854408 -10.2701895747 -10.2701895747 Force two-norm initial, final = 0.0091845 3.97403e-08 Force max component initial, final = 0.00713362 3.51547e-08 Final line search alpha, max atom move = 1 3.51547e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3193 | 9.3193 | 9.3193 | 0.0 | 98.04 Neigh | 0.0037739 | 0.0037739 | 0.0037739 | 0.0 | 0.04 Comm | 0.050963 | 0.050963 | 0.050963 | 0.0 | 0.54 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.01 Other | | 0.1309 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139815 ave 139815 max 139815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139815 Ave neighs/atom = 1205.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103525 -10.270719 -10.270719 -1.0125149 1.3371697 -1.7096979 -2.6650164 -10.270719 0 103600 -10.270723 -10.270723 0.12464001 0.12241182 0.13184929 0.11965892 -10.270723 0 103700 -10.270723 -10.270723 -0.0027514339 0.00011372898 -0.0012476658 -0.0071203649 -10.270723 0 103800 -10.270723 -10.270723 -0.00013251993 -0.00082609595 -0.0011497693 0.0015783054 -10.270723 0 103880 -10.270723 -10.270723 -6.9859409e-10 -2.3649404e-07 3.2751365e-07 -9.311539e-08 -10.270723 0 Loop time of 5.48909 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2707194397 -10.2707233959 -10.2707233959 Force two-norm initial, final = 0.00911966 1.45791e-08 Force max component initial, final = 0.00696006 3.29613e-09 Final line search alpha, max atom move = 0.5 1.64806e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3802 | 5.3802 | 5.3802 | 0.0 | 98.02 Neigh | 0.0037441 | 0.0037441 | 0.0037441 | 0.0 | 0.07 Comm | 0.029464 | 0.029464 | 0.029464 | 0.0 | 0.54 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Other | | 0.07526 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139802 ave 139802 max 139802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139802 Ave neighs/atom = 1205.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103880 -10.271237 -10.271237 -0.98028914 1.3854321 -1.7423159 -2.5839836 -10.271237 0 103900 -10.27124 -10.27124 -0.013039956 0.0013403689 -0.001453179 -0.039007057 -10.27124 0 104000 -10.271241 -10.271241 0.0035539641 2.9225063e-05 -0.0016827362 0.012315403 -10.271241 0 104100 -10.271241 -10.271241 0.003133649 -0.0022130247 0.0037613344 0.0078526373 -10.271241 0 104200 -10.271241 -10.271241 0.0032988426 0.0022463162 0.0037976342 0.0038525773 -10.271241 0 104300 -10.271241 -10.271241 -0.00049635107 -0.00044747148 -0.000529605 -0.00051197673 -10.271241 0 104400 -10.271241 -10.271241 -0.00012400259 -0.00030952621 -0.0003178233 0.00025534172 -10.271241 0 104499 -10.271241 -10.271241 -0.00017793755 -0.00029803608 -0.00020642673 -2.9349822e-05 -10.271241 0 Loop time of 9.52891 on 1 procs for 619 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2712370347 -10.2712407738 -10.2712407738 Force two-norm initial, final = 0.00904284 9.91045e-07 Force max component initial, final = 0.00674821 7.78284e-07 Final line search alpha, max atom move = 1 7.78284e-07 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3426 | 9.3426 | 9.3426 | 0.0 | 98.04 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 0.04 Comm | 0.05093 | 0.05093 | 0.05093 | 0.0 | 0.53 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.01 Other | | 0.1309 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139794 ave 139794 max 139794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139794 Ave neighs/atom = 1205.12 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104499 -10.271735 -10.271735 -0.94815984 1.4365133 -1.7716007 -2.5093921 -10.271735 0 104500 -10.271735 -10.271735 0.61964166 1.1835445 0.22540124 0.44997925 -10.271735 0 104600 -10.271738 -10.271738 -0.065597914 -0.17663557 -0.075704981 0.055546808 -10.271738 0 104700 -10.271738 -10.271738 -0.0027138267 -0.0029758448 -0.0049168947 -0.0002487406 -10.271738 0 104800 -10.271738 -10.271738 -0.0093049864 -0.0068762975 -0.014240254 -0.0067984079 -10.271738 0 104900 -10.271738 -10.271738 -0.0016728948 -0.00074781473 -0.0035370389 -0.00073383083 -10.271738 0 105000 -10.271738 -10.271738 -2.6649696e-05 -8.9075579e-05 0.00012884916 -0.00011972267 -10.271738 0 105100 -10.271738 -10.271738 4.5819256e-06 3.0973829e-06 8.0140419e-06 2.634352e-06 -10.271738 0 105192 -10.271738 -10.271738 1.1984381e-07 2.9659148e-07 4.5493768e-08 1.7446164e-08 -10.271738 0 Loop time of 10.6965 on 1 procs for 693 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.271734811 -10.2717383065 -10.2717383065 Force two-norm initial, final = 0.00898234 7.94194e-10 Force max component initial, final = 0.0065532 7.74486e-10 Final line search alpha, max atom move = 1 7.74486e-10 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 98.05 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.04 Comm | 0.057057 | 0.057057 | 0.057057 | 0.0 | 0.53 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1472 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139798 ave 139798 max 139798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139798 Ave neighs/atom = 1205.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105192 -10.272209 -10.272209 -0.89302375 1.4695642 -1.790927 -2.3577084 -10.272209 0 105200 -10.272212 -10.272212 -0.12088937 -0.50788917 0.33546124 -0.19024017 -10.272212 0 105300 -10.272212 -10.272212 0.013513952 0.0059414467 0.015974156 0.018626253 -10.272212 0 105400 -10.272212 -10.272212 0.0016543989 -0.0025218419 0.0084067122 -0.00092167352 -10.272212 0 105500 -10.272212 -10.272212 -0.0037109514 0.00012604331 -0.0058385299 -0.0054203676 -10.272212 0 105553 -10.272212 -10.272212 1.5588724e-06 4.4875631e-06 1.993541e-06 -1.804487e-06 -10.272212 0 Loop time of 5.56689 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2722090476 -10.2722122363 -10.2722122363 Force two-norm initial, final = 0.0087501 2.40348e-07 Force max component initial, final = 0.0061569 5.09798e-08 Final line search alpha, max atom move = 0.5 2.54899e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4559 | 5.4559 | 5.4559 | 0.0 | 98.01 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.07 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 0.54 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.07687 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139774 ave 139774 max 139774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139774 Ave neighs/atom = 1204.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105553 -10.272656 -10.272656 -0.84367831 1.5046658 -1.8123102 -2.2233904 -10.272656 0 105600 -10.272659 -10.272659 0.15862831 0.092483288 0.25958721 0.12381443 -10.272659 0 105700 -10.272659 -10.272659 -0.012253357 -0.015201523 -0.018297874 -0.0032606728 -10.272659 0 105800 -10.272659 -10.272659 0.0012937212 0.0019034322 0.0042384766 -0.0022607453 -10.272659 0 105900 -10.272659 -10.272659 -0.0010678928 -0.0032492476 -0.0014673139 0.0015128831 -10.272659 0 106000 -10.272659 -10.272659 -0.0005962943 0.00040404348 -0.00024472423 -0.0019482022 -10.272659 0 106044 -10.272659 -10.272659 -0.00016902951 0.00062156559 -0.00014947634 -0.00097917778 -10.272659 0 Loop time of 7.58126 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2726558575 -10.272658728 -10.272658728 Force two-norm initial, final = 0.0085662 3.13756e-06 Force max component initial, final = 0.00580597 2.55696e-06 Final line search alpha, max atom move = 1 2.55696e-06 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.432 | 7.432 | 7.432 | 0.0 | 98.03 Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 0.05 Comm | 0.040826 | 0.040826 | 0.040826 | 0.0 | 0.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.01 Other | | 0.1041 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139782 ave 139782 max 139782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139782 Ave neighs/atom = 1205.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106044 -10.273071 -10.273071 -0.78093074 1.5508415 -1.8297265 -2.0639072 -10.273071 0 106100 -10.273074 -10.273074 0.037915234 0.080691512 -0.047239013 0.080293203 -10.273074 0 106200 -10.273074 -10.273074 0.0061854999 0.0057035229 0.01108374 0.0017692364 -10.273074 0 106300 -10.273074 -10.273074 0.0040477119 -0.0031455268 0.0085848152 0.0067038474 -10.273074 0 106400 -10.273074 -10.273074 -0.0017927947 -0.0018037142 -0.0017842806 -0.0017903894 -10.273074 0 106500 -10.273074 -10.273074 5.4473401e-05 3.1071784e-05 5.0573499e-05 8.1774919e-05 -10.273074 0 106600 -10.273074 -10.273074 1.2167404e-05 -0.00015718672 -2.5981832e-05 0.00021967076 -10.273074 0 106700 -10.273074 -10.273074 -5.5284519e-06 -1.0717761e-05 -1.3231909e-05 7.3643152e-06 -10.273074 0 106750 -10.273074 -10.273074 -4.6420135e-09 -4.1961856e-08 4.457298e-08 -1.6537164e-08 -10.273074 0 Loop time of 10.8771 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2730713134 -10.2730738417 -10.2730738417 Force two-norm initial, final = 0.00835885 1.04608e-08 Force max component initial, final = 0.00538936 2.27649e-09 Final line search alpha, max atom move = 0.5 1.13825e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058154 | 0.058154 | 0.058154 | 0.0 | 0.53 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Other | | 0.1494 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139774 ave 139774 max 139774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139774 Ave neighs/atom = 1204.95 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106750 -10.273451 -10.273451 -0.71997045 1.5885162 -1.8509117 -1.8975158 -10.273451 0 106800 -10.273454 -10.273454 -0.061833049 -0.047736589 0.017182988 -0.15494555 -10.273454 0 106900 -10.273454 -10.273454 -0.0037605459 -0.0039448021 -0.0062270782 -0.0011097574 -10.273454 0 107000 -10.273454 -10.273454 0.0098880829 0.0096381554 0.011577187 0.0084489064 -10.273454 0 107100 -10.273454 -10.273454 -6.2845369e-05 -6.2454797e-05 -4.548873e-05 -8.059258e-05 -10.273454 0 107105 -10.273454 -10.273454 -3.9450963e-08 -2.5865659e-06 1.5087839e-06 9.5942917e-07 -10.273454 0 Loop time of 5.47252 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2734513908 -10.2734535679 -10.2734535679 Force two-norm initial, final = 0.00815262 1.12531e-07 Force max component initial, final = 0.00495475 1.95834e-08 Final line search alpha, max atom move = 0.5 9.79172e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3675 | 5.3675 | 5.3675 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 0.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Other | | 0.07504 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139766 ave 139766 max 139766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139766 Ave neighs/atom = 1204.88 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107105 -10.273792 -10.273792 -0.63904005 1.6265563 -1.8535032 -1.6901733 -10.273792 0 107200 -10.273794 -10.273794 0.0068779515 -0.0042627113 0.00043399981 0.024462566 -10.273794 0 107300 -10.273794 -10.273794 0.0023494475 0.0060287125 0.005613323 -0.0045936928 -10.273794 0 107400 -10.273794 -10.273794 -0.00029637904 -0.0003067819 -0.00033744837 -0.00024490684 -10.273794 0 107460 -10.273794 -10.273794 -4.4332743e-09 2.9747187e-08 -4.1410075e-08 -1.6369346e-09 -10.273794 0 Loop time of 5.48149 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2737920497 -10.273793861 -10.273793861 Force two-norm initial, final = 0.00787655 1.28314e-08 Force max component initial, final = 0.00483971 2.71675e-09 Final line search alpha, max atom move = 0.5 1.35838e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3767 | 5.3767 | 5.3767 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 0.53 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.07509 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139758 ave 139758 max 139758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139758 Ave neighs/atom = 1204.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107460 -10.274089 -10.274089 -0.55527456 1.6644577 -1.8593151 -1.4709663 -10.274089 0 107500 -10.274091 -10.274091 -0.03241497 -0.074032509 -0.021928637 -0.0012837642 -10.274091 0 107600 -10.274091 -10.274091 -0.0044314814 0.013457241 -0.024619949 -0.0021317364 -10.274091 0 107700 -10.274091 -10.274091 -0.00045983988 -0.0020277181 0.001528477 -0.00088027862 -10.274091 0 107800 -10.274091 -10.274091 -7.1866678e-05 5.8921462e-06 -0.00019766854 -2.3823641e-05 -10.274091 0 107815 -10.274091 -10.274091 -8.9560296e-09 6.847513e-09 1.1292934e-07 -1.4664494e-07 -10.274091 0 Loop time of 5.47623 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2740891114 -10.2740905728 -10.2740905728 Force two-norm initial, final = 0.00762028 3.29845e-08 Force max component initial, final = 0.00485479 6.2513e-09 Final line search alpha, max atom move = 0.5 3.12565e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3716 | 5.3716 | 5.3716 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029059 | 0.029059 | 0.029059 | 0.0 | 0.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Other | | 0.07509 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139758 ave 139758 max 139758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139758 Ave neighs/atom = 1204.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107815 -10.274338 -10.274338 -0.46716462 1.6964322 -1.8607806 -1.2371454 -10.274338 0 107900 -10.27434 -10.27434 0.017008334 0.018896149 0.0084346958 0.023694157 -10.27434 0 108000 -10.27434 -10.27434 0.029877005 0.0087968395 0.023553263 0.057280912 -10.27434 0 108100 -10.27434 -10.27434 0.001219855 -0.0027511288 0.0010578687 0.005352825 -10.27434 0 108200 -10.27434 -10.27434 -0.00064131893 -0.0063159537 0.0034715761 0.00092042083 -10.27434 0 108300 -10.27434 -10.27434 -4.048406e-05 -0.00023388403 -1.1480024e-06 0.00011357986 -10.27434 0 108400 -10.27434 -10.27434 -3.1261596e-06 1.227507e-06 -1.0079991e-05 -5.2599497e-07 -10.27434 0 108456 -10.27434 -10.27434 -3.4261094e-07 -7.0857552e-08 -3.1241544e-07 -6.4455984e-07 -10.27434 0 Loop time of 9.88537 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2743384832 -10.2743396187 -10.2743396187 Force two-norm initial, final = 0.00736845 2.37442e-09 Force max component initial, final = 0.00485853 1.68297e-09 Final line search alpha, max atom move = 1 1.68297e-09 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6958 | 9.6958 | 9.6958 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052726 | 0.052726 | 0.052726 | 0.0 | 0.53 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.01 Other | | 0.1361 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139797 ave 139797 max 139797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139797 Ave neighs/atom = 1205.15 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108456 -10.274536 -10.274536 -0.37325969 1.7209477 -1.8580793 -0.98264746 -10.274536 0 108500 -10.274537 -10.274537 -0.053550404 -0.047653496 -0.046477242 -0.066520473 -10.274537 0 108600 -10.274537 -10.274537 -0.0080645297 -0.00062982063 -0.015357032 -0.0082067367 -10.274537 0 108700 -10.274537 -10.274537 -0.0064613459 0.0049168651 -0.011163182 -0.013137721 -10.274537 0 108800 -10.274537 -10.274537 -0.0026761949 0.00067441579 -0.0037074456 -0.004995555 -10.274537 0 108900 -10.274537 -10.274537 0.0016977225 0.0011821584 0.0019040599 0.0020069493 -10.274537 0 109000 -10.274537 -10.274537 0.00032069344 0.00010135996 0.00050287398 0.00035784638 -10.274537 0 109062 -10.274537 -10.274537 1.3531695e-05 8.9337113e-05 0.00019198516 -0.00024072719 -10.274537 0 Loop time of 9.32879 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2745361598 -10.274537008 -10.274537008 Force two-norm initial, final = 0.0071236 8.85641e-07 Force max component initial, final = 0.00485141 6.28536e-07 Final line search alpha, max atom move = 1 6.28536e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1497 | 9.1497 | 9.1497 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050088 | 0.050088 | 0.050088 | 0.0 | 0.54 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.01 Other | | 0.1283 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109062 -10.274678 -10.274678 -0.27536247 1.7476728 -1.8522314 -0.72152881 -10.274678 0 109100 -10.274679 -10.274679 -0.005105006 -0.025891974 0.0057540366 0.0048229188 -10.274679 0 109200 -10.274679 -10.274679 -0.0086906937 -0.026025636 0.0012956787 -0.0013421234 -10.274679 0 109300 -10.274679 -10.274679 0.018480579 -0.0059508738 0.028456622 0.032935988 -10.274679 0 109400 -10.274679 -10.274679 0.0096256452 0.0042766542 0.013647533 0.010952749 -10.274679 0 109500 -10.274679 -10.274679 -0.00054066445 0.0011361299 -0.0013089638 -0.0014491595 -10.274679 0 109600 -10.274679 -10.274679 -2.8590769e-05 -7.2802428e-05 8.3889196e-06 -2.1358797e-05 -10.274679 0 109700 -10.274679 -10.274679 -3.3865295e-06 -1.8716079e-06 -5.3819046e-06 -2.9060762e-06 -10.274679 0 109768 -10.274679 -10.274679 5.1887734e-10 7.7137865e-10 7.8464421e-10 6.0915262e-13 -10.274679 0 Loop time of 10.8916 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2746782906 -10.2746789067 -10.2746789067 Force two-norm initial, final = 0.0069307 9.63787e-11 Force max component initial, final = 0.00483608 2.1686e-11 Final line search alpha, max atom move = 0.5 1.0843e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058099 | 0.058099 | 0.058099 | 0.0 | 0.53 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.01 Other | | 0.1495 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109768 -10.274761 -10.274761 -0.15471833 1.7835312 -1.8377486 -0.40993758 -10.274761 0 109800 -10.274762 -10.274762 -0.0047176114 0.0030053163 -0.011044672 -0.0061134788 -10.274762 0 109900 -10.274762 -10.274762 0.0095273984 0.05621056 0.016141728 -0.043770093 -10.274762 0 110000 -10.274762 -10.274762 0.00069688656 0.0019731848 -0.001219624 0.0013370989 -10.274762 0 110100 -10.274762 -10.274762 -0.00028248359 0.0014576251 -0.0015387564 -0.00076631947 -10.274762 0 110200 -10.274762 -10.274762 -1.6661101e-05 -6.9313931e-06 -3.8995807e-05 -4.0561031e-06 -10.274762 0 110212 -10.274762 -10.274762 8.9030912e-05 0.00011706697 2.112199e-05 0.00012890378 -10.274762 0 Loop time of 6.81525 on 1 procs for 444 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2747611035 -10.2747615633 -10.2747615633 Force two-norm initial, final = 0.00678381 4.89495e-07 Force max component initial, final = 0.00479822 3.3656e-07 Final line search alpha, max atom move = 1 3.3656e-07 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6846 | 6.6846 | 6.6846 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 0.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Other | | 0.09369 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139557 ave 139557 max 139557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139557 Ave neighs/atom = 1203.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110212 -10.274781 -10.274781 -0.033882126 1.8144208 -1.8198151 -0.096252026 -10.274781 0 110300 -10.274782 -10.274782 0.00089340158 0.0080331938 0.0046109403 -0.0099639294 -10.274782 0 110400 -10.274782 -10.274782 8.3569877e-05 7.9538122e-05 9.459623e-05 7.657528e-05 -10.274782 0 110500 -10.274782 -10.274782 6.3773264e-06 3.0886055e-06 5.3885872e-06 1.0654786e-05 -10.274782 0 110600 -10.274782 -10.274782 7.1871868e-08 2.1171247e-07 -6.3859433e-09 1.0289072e-08 -10.274782 0 110700 -10.274782 -10.274782 -3.7443831e-09 -1.2844178e-07 1.5571355e-07 -3.850492e-08 -10.274782 0 110702 -10.274782 -10.274782 -6.5441877e-11 1.0072848e-09 -1.2367701e-09 3.3159705e-11 -10.274782 0 Loop time of 7.5313 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2747811422 -10.2747815326 -10.2747815326 Force two-norm initial, final = 0.0067232 5.22983e-11 Force max component initial, final = 0.00475139 1.05023e-11 Final line search alpha, max atom move = 0.5 5.25114e-12 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3871 | 7.3871 | 7.3871 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040064 | 0.040064 | 0.040064 | 0.0 | 0.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Other | | 0.1036 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139565 ave 139565 max 139565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139565 Ave neighs/atom = 1203.15 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:28:26 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (6.42277 3.70819 175.608) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5637 7.41638 9.08317 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.08358 -10.08358 342.60391 -27.541494 -27.541494 1082.8947 -10.08358 0 100 -10.237364 -10.237364 -12.238043 -18.695801 -18.188227 0.16989867 -10.237364 0 200 -10.238061 -10.238061 0.36872617 0.42809151 0.31152466 0.36656235 -10.238061 0 300 -10.238262 -10.238262 -0.080418704 -0.37820718 -0.42448153 0.56143259 -10.238262 0 400 -10.238294 -10.238294 0.51785412 0.77839207 0.030417127 0.74475317 -10.238294 0 500 -10.238294 -10.238294 0.025351264 0.011645131 0.033312164 0.031096498 -10.238294 0 600 -10.238295 -10.238295 0.0052571515 0.0071855286 -0.00081957692 0.0094055029 -10.238295 0 700 -10.238295 -10.238295 0.024346856 -0.0092906814 0.045905175 0.036426076 -10.238295 0 800 -10.238295 -10.238295 -0.76303041 -1.1800426 -1.279681 0.17063235 -10.238295 0 900 -10.251022 -10.251022 34.300096 59.790927 4.5892307 38.520131 -10.251022 0 1000 -10.268874 -10.268874 -25.739499 -18.106388 -21.748234 -37.363874 -10.268874 0 1100 -10.270977 -10.270977 -2.9275994 -7.219364 -1.3043321 -0.259102 -10.270977 0 1200 -10.273457 -10.273457 0.2929608 0.21909712 -0.11953423 0.77931952 -10.273457 0 1300 -10.274484 -10.274484 0.80198405 1.9023476 -1.1296411 1.6332456 -10.274484 0 1400 -10.274793 -10.274793 -8.651895 -23.760232 -4.0090313 1.8135779 -10.274793 0 1500 -10.275029 -10.275029 -0.4534846 -0.13740779 -0.65491408 -0.56813195 -10.275029 0 1600 -10.27511 -10.27511 -0.17342142 0.10209032 0.058275548 -0.68063014 -10.27511 0 1700 -10.275209 -10.275209 -0.34712487 -0.80509766 0.31548258 -0.55175954 -10.275209 0 1800 -10.27526 -10.27526 0.039110266 0.11238866 0.0860652 -0.081123061 -10.27526 0 1900 -10.275299 -10.275299 0.20757377 0.77497547 -0.1597676 0.0075134373 -10.275299 0 2000 -10.275306 -10.275306 -0.58287231 -0.60008716 -0.67374769 -0.47478207 -10.275306 0 2100 -10.275321 -10.275321 0.14176108 0.17191153 -0.044634797 0.2980065 -10.275321 0 2200 -10.275322 -10.275322 0.042127452 0.043349516 0.073575714 0.0094571244 -10.275322 0 2300 -10.275322 -10.275322 -0.11275356 -0.045996672 -0.080188016 -0.212076 -10.275322 0 2400 -10.275322 -10.275322 0.0053928161 0.066888477 0.043863168 -0.094573197 -10.275322 0 2500 -10.275322 -10.275322 0.0010032032 0.0036021427 0.0019905735 -0.0025831067 -10.275322 0 2600 -10.275322 -10.275322 0.011076576 0.00083777002 0.010669578 0.021722381 -10.275322 0 2700 -10.275322 -10.275322 -0.002958533 -0.0042794766 -0.0031614446 -0.0014346776 -10.275322 0 2800 -10.275322 -10.275322 -0.00016732787 8.8716838e-05 -3.0884801e-05 -0.00055981564 -10.275322 0 2900 -10.275322 -10.275322 0.00085840526 0.001020852 0.00096100359 0.00059336014 -10.275322 0 3000 -10.275322 -10.275322 -0.00050799972 -4.7807696e-05 -0.00029247235 -0.0011837191 -10.275322 0 3020 -10.275322 -10.275322 9.669162e-06 0.00043789992 0.00023494854 -0.00064384097 -10.275322 0 Loop time of 47.6252 on 1 procs for 3020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.083579766 -10.2753223596 -10.2753223596 Force two-norm initial, final = 2.97877 2.19864e-06 Force max component initial, final = 2.82686 1.68071e-06 Final line search alpha, max atom move = 1 1.68071e-06 Iterations, force evaluations = 3020 6027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.607 | 45.607 | 45.607 | 0.0 | 95.76 Neigh | 1.0642 | 1.0642 | 1.0642 | 0.0 | 2.23 Comm | 0.309 | 0.309 | 0.309 | 0.0 | 0.65 Output | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6438 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 560 Dangerous builds = 346 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3020 -10.082273 -10.082273 341.46003 71.629891 -123.15936 1075.9095 -10.082273 0 3100 -10.232345 -10.232345 -2.0948802 -10.259069 4.8648099 -0.8903819 -10.232345 0 3200 -10.234666 -10.234666 -0.45411063 -1.3919399 0.3965593 -0.36695129 -10.234666 0 3300 -10.235304 -10.235304 1.7009845 0.64213477 5.7820695 -1.3212507 -10.235304 0 3400 -10.25256 -10.25256 2.868866 -30.877928 16.27572 23.208806 -10.25256 0 3500 -10.260073 -10.260073 -40.310621 -59.069941 -64.508683 2.6467606 -10.260073 0 3600 -10.270952 -10.270952 5.8370957 0.52603926 26.762963 -9.7777148 -10.270952 0 3700 -10.273869 -10.273869 0.65843275 -6.2451099 4.2211524 3.9992557 -10.273869 0 3800 -10.274304 -10.274304 -15.04947 -27.1682 -12.579219 -5.4009922 -10.274304 0 3900 -10.274583 -10.274583 -1.7669215 -1.4165146 -5.426206 1.5419559 -10.274583 0 4000 -10.274627 -10.274627 -0.28876442 1.082366 -0.80047398 -1.1481853 -10.274627 0 4100 -10.274693 -10.274693 -0.24692976 -0.2392497 -0.24342814 -0.25811145 -10.274693 0 4200 -10.2747 -10.2747 -0.18840255 0.34239933 -0.30290311 -0.60470388 -10.2747 0 4300 -10.274703 -10.274703 -0.10424574 -0.048310296 -0.036813633 -0.22761328 -10.274703 0 4400 -10.274709 -10.274709 -0.7594405 -0.6897482 -1.1045515 -0.48402182 -10.274709 0 4500 -10.274726 -10.274726 -0.020214276 0.071253321 -0.067011956 -0.064884193 -10.274726 0 4600 -10.274728 -10.274728 0.13272743 0.078423401 0.3997672 -0.08000832 -10.274728 0 4700 -10.274728 -10.274728 0.006809373 0.034234825 -0.036693834 0.022887128 -10.274728 0 4800 -10.274728 -10.274728 0.025338726 -0.022396904 0.059181662 0.039231421 -10.274728 0 4900 -10.274728 -10.274728 -0.0083457068 -0.0086863 -0.035502594 0.019151773 -10.274728 0 5000 -10.274728 -10.274728 0.041344052 0.037370617 0.033974034 0.052687504 -10.274728 0 5100 -10.274728 -10.274728 -0.0010482959 0.0022342367 0.0078591935 -0.013238318 -10.274728 0 5200 -10.274728 -10.274728 0.01072463 0.0035395143 -0.017449675 0.04608405 -10.274728 0 5300 -10.274728 -10.274728 0.0029956623 0.0016322822 0.0019811623 0.0053735422 -10.274728 0 5400 -10.274728 -10.274728 0.0003268826 9.1195196e-05 -5.7411081e-05 0.00094686367 -10.274728 0 5500 -10.274728 -10.274728 -0.00086551658 -0.00063461454 -0.00061778604 -0.0013441492 -10.274728 0 5600 -10.274728 -10.274728 -0.00079521529 -0.00084773731 0.0040756295 -0.005613538 -10.274728 0 5691 -10.274728 -10.274728 -0.0010085849 -0.00088858036 -0.0021109798 -2.6194563e-05 -10.274728 0 Loop time of 41.9395 on 1 procs for 2671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0822733935 -10.2747282556 -10.2747282556 Force two-norm initial, final = 2.97943 6.03707e-06 Force max component initial, final = 2.80897 5.52455e-06 Final line search alpha, max atom move = 1 5.52455e-06 Iterations, force evaluations = 2671 5331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.23 | 40.23 | 40.23 | 0.0 | 95.92 Neigh | 0.8724 | 0.8724 | 0.8724 | 0.0 | 2.08 Comm | 0.26968 | 0.26968 | 0.26968 | 0.0 | 0.64 Output | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.567 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 Neighbor list builds = 468 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5691 -10.251514 -10.251514 44.099008 -53.459048 70.451312 115.30476 -10.251514 0 5700 -10.255429 -10.255429 -0.72810383 -17.837962 11.815184 3.8384666 -10.255429 0 5800 -10.256815 -10.256815 0.87582575 -0.67611949 0.84675661 2.4568401 -10.256815 0 5900 -10.256838 -10.256838 0.26968687 0.59265176 0.09349347 0.12291538 -10.256838 0 6000 -10.256839 -10.256839 0.16046112 0.36303581 0.12441836 -0.0060708228 -10.256839 0 6100 -10.256839 -10.256839 0.039347638 0.0221105 0.028114254 0.067818161 -10.256839 0 6200 -10.256839 -10.256839 0.0029801224 -0.0070055683 -0.00085610417 0.01680204 -10.256839 0 6300 -10.256839 -10.256839 0.0041918127 0.0053463997 0.014538618 -0.0073095797 -10.256839 0 6400 -10.256839 -10.256839 0.00031912232 0.0032993411 -0.0033215508 0.00097957668 -10.256839 0 6500 -10.256839 -10.256839 -0.0022988014 -0.0033921694 -0.0011279955 -0.0023762393 -10.256839 0 6600 -10.256839 -10.256839 -0.00014591887 0.00046442543 -0.00040806948 -0.00049411255 -10.256839 0 6700 -10.256839 -10.256839 -5.543214e-05 0.00032642742 -0.0003560012 -0.00013672263 -10.256839 0 6800 -10.256839 -10.256839 -0.0001294947 7.1978518e-05 -0.00017349243 -0.0002869702 -10.256839 0 6851 -10.256839 -10.256839 2.517303e-06 -1.8033805e-06 5.8713057e-06 3.4839839e-06 -10.256839 0 Loop time of 18.0133 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.251514067 -10.2568393233 -10.2568393233 Force two-norm initial, final = 0.385855 4.75647e-08 Force max component initial, final = 0.30105 1.53348e-08 Final line search alpha, max atom move = 1 1.53348e-08 Iterations, force evaluations = 1160 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 97.32 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.73 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.57 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.01 Other | | 0.2455 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139524 ave 139524 max 139524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139524 Ave neighs/atom = 1202.79 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6851 -10.256831 -10.256831 0.01646194 -0.010278315 0.017793539 0.041870597 -10.256831 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 6851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6851 -10.256831 -10.256831 0.01646194 -0.010278315 0.017793539 0.041870597 -10.256831 0 6900 -10.256831 -10.256831 -0.0088509452 -0.013545782 -0.0088760828 -0.0041309712 -10.256831 0 7000 -10.256831 -10.256831 -0.00038738232 -0.0014274955 0.00020367071 6.1677803e-05 -10.256831 0 7100 -10.256831 -10.256831 -7.8950129e-05 -0.00012403534 -0.00024862602 0.00013581098 -10.256831 0 7200 -10.256831 -10.256831 -9.6095884e-06 -1.0010523e-05 -1.1137296e-05 -7.6809468e-06 -10.256831 0 7206 -10.256831 -10.256831 -3.4227164e-09 -1.2559654e-07 1.7025025e-07 -5.4921864e-08 -10.256831 0 Loop time of 5.47468 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.256831221 -10.2568312282 -10.2568312282 Force two-norm initial, final = 0.000140377 3.73993e-08 Force max component initial, final = 0.000109446 8.65508e-09 Final line search alpha, max atom move = 0.5 4.32754e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3699 | 5.3699 | 5.3699 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 0.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Other | | 0.07501 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7206 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7206 -10.256829 -10.256829 0.0044519699 -0.0020671203 0.005378356 0.010044674 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 7206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7206 -10.256829 -10.256829 0.0044519699 -0.0020671203 0.005378356 0.010044674 -10.256829 0 7300 -10.256829 -10.256829 0.001384936 0.00053189826 -6.4637866e-05 0.0036875476 -10.256829 0 7400 -10.256829 -10.256829 -0.00057911072 -0.00079307671 -0.00055839077 -0.00038586467 -10.256829 0 7427 -10.256829 -10.256829 0.00021580184 -0.00012273316 -0.00020504983 0.00097518851 -10.256829 0 Loop time of 3.40467 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568292177 -10.256829224 -10.256829224 Force two-norm initial, final = 7.1788e-05 2.69427e-06 Force max component initial, final = 2.62559e-05 2.54906e-06 Final line search alpha, max atom move = 1 2.54906e-06 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3396 | 3.3396 | 3.3396 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 0.54 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Other | | 0.04656 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -10.256833 -10.256833 -0.0073391772 0.0060176112 -0.0072340755 -0.020801067 -10.256833 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 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 : 7427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -10.256833 -10.256833 -0.0073391772 0.0060176112 -0.0072340755 -0.020801067 -10.256833 0 7500 -10.256833 -10.256833 -0.0013834372 -0.002665507 -5.8455541e-06 -0.001478959 -10.256833 0 7600 -10.256833 -10.256833 -0.0011546084 -0.0021518417 -0.0031116755 0.001799692 -10.256833 0 7700 -10.256833 -10.256833 -2.4933085e-07 1.4784061e-06 9.4053376e-07 -3.1669324e-06 -10.256833 0 7800 -10.256833 -10.256833 -6.2379219e-08 -2.2242957e-07 6.7861651e-08 -3.2569739e-08 -10.256833 0 7809 -10.256833 -10.256833 -3.4111368e-07 -3.4353328e-07 -3.0843585e-07 -3.7137189e-07 -10.256833 0 Loop time of 5.8966 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568333048 -10.2568333112 -10.2568333112 Force two-norm initial, final = 8.88087e-05 1.56133e-09 Force max component initial, final = 5.43721e-05 9.70733e-10 Final line search alpha, max atom move = 1 9.70733e-10 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7834 | 5.7834 | 5.7834 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031748 | 0.031748 | 0.031748 | 0.0 | 0.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Other | | 0.08095 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139564 ave 139564 max 139564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139564 Ave neighs/atom = 1203.14 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7809 -10.256831 -10.256831 0.0052867871 -0.0041033718 0.0050756252 0.014888108 -10.256831 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 7809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7809 -10.256831 -10.256831 0.0052867871 -0.0041033718 0.0050756252 0.014888108 -10.256831 0 7900 -10.256831 -10.256831 -0.00090763553 0.0010569886 -0.0011366286 -0.0026432665 -10.256831 0 8000 -10.256831 -10.256831 0.00035571899 -0.0014312483 0.00012502605 0.0023733792 -10.256831 0 8028 -10.256831 -10.256831 0.00020739762 0.0016288653 0.00024696159 -0.001253634 -10.256831 0 Loop time of 3.37874 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568305045 -10.2568305062 -10.2568305062 Force two-norm initial, final = 5.40555e-05 5.49838e-06 Force max component initial, final = 3.89162e-05 4.25771e-06 Final line search alpha, max atom move = 1 4.25771e-06 Iterations, force evaluations = 219 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3143 | 3.3143 | 3.3143 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Other | | 0.04618 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8028 -10.256829 -10.256829 0.0024927169 -0.00042217275 0.0022208785 0.0056794449 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 8028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8028 -10.256829 -10.256829 0.0024927169 -0.00042217275 0.0022208785 0.0056794449 -10.256829 0 8100 -10.256829 -10.256829 -0.00031723982 -0.00032507194 -0.00017068836 -0.00045595917 -10.256829 0 8116 -10.256829 -10.256829 -3.7566097e-07 5.0924988e-05 1.6149475e-05 -6.8201445e-05 -10.256829 0 Loop time of 1.3474 on 1 procs for 88 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568292224 -10.256829224 -10.256829224 Force two-norm initial, final = 3.63363e-05 1.04661e-06 Force max component initial, final = 1.48456e-05 2.54166e-07 Final line search alpha, max atom move = 0.5 1.27083e-07 Iterations, force evaluations = 88 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071697 | 0.0071697 | 0.0071697 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Other | | 0.01834 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8116 -10.256829 -10.256829 -0.00071698067 5.1818533e-05 -0.001111877 -0.0010908835 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 8116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8116 -10.256829 -10.256829 -0.00071698067 5.1818533e-05 -0.001111877 -0.0010908835 -10.256829 0 8200 -10.256829 -10.256829 0.0018945665 0.0011048816 0.0034920467 0.0010867712 -10.256829 0 8300 -10.256829 -10.256829 -0.0023581184 -0.0012209287 -0.0045915398 -0.0012618868 -10.256829 0 8400 -10.256829 -10.256829 0.0012551972 0.0022991106 0.0023765662 -0.00091008505 -10.256829 0 8500 -10.256829 -10.256829 -6.8261177e-05 -6.2962829e-05 -7.1166671e-05 -7.0654031e-05 -10.256829 0 8505 -10.256829 -10.256829 2.1665023e-05 3.1013829e-05 3.8972123e-05 -4.9908839e-06 -10.256829 0 Loop time of 5.98413 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568294631 -10.2568294647 -10.2568294647 Force two-norm initial, final = 3.25279e-05 2.15572e-07 Force max component initial, final = 1.18086e-05 1.0187e-07 Final line search alpha, max atom move = 0.5 5.09348e-08 Iterations, force evaluations = 389 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8698 | 5.8698 | 5.8698 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 0.53 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.01 Other | | 0.08194 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8505 -10.256829 -10.256829 0.00075730855 -0.00022757032 0.00099323413 0.0015062618 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 8505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8505 -10.256829 -10.256829 0.00075730855 -0.00022757032 0.00099323413 0.0015062618 -10.256829 0 8600 -10.256829 -10.256829 -4.0313187e-05 -9.0006811e-05 -0.00014444002 0.00011350727 -10.256829 0 8700 -10.256829 -10.256829 -5.1930681e-07 6.5001866e-07 1.2206216e-06 -3.4285607e-06 -10.256829 0 8800 -10.256829 -10.256829 4.2402751e-08 1.353374e-08 4.3757946e-08 6.9916568e-08 -10.256829 0 8868 -10.256829 -10.256829 1.6556952e-10 -1.8000767e-09 2.4998455e-09 -2.0306023e-10 -10.256829 0 Loop time of 5.60073 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568291536 -10.256829154 -10.256829154 Force two-norm initial, final = 1.69519e-05 8.09637e-12 Force max component initial, final = 6.14245e-06 6.53437e-12 Final line search alpha, max atom move = 1 6.53437e-12 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4939 | 5.4939 | 5.4939 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 0.53 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.07653 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -10.256829 -10.256829 -1.4820794e-05 0.00025438346 0.000178802 -0.00047764784 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 8868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -10.256829 -10.256829 -1.4820794e-05 0.00025438346 0.000178802 -0.00047764784 -10.256829 0 8900 -10.256829 -10.256829 -0.00045294527 0.0010294446 -0.0019037238 -0.00048455661 -10.256829 0 9000 -10.256829 -10.256829 0.00031384778 0.00076466604 -6.6328553e-05 0.00024320586 -10.256829 0 9100 -10.256829 -10.256829 0.0017564957 0.0014877334 0.002206617 0.0015751368 -10.256829 0 9200 -10.256829 -10.256829 7.2231119e-05 -0.00012828638 0.00025111697 9.3862763e-05 -10.256829 0 9223 -10.256829 -10.256829 -7.4494835e-07 -6.9844414e-07 -1.0319284e-06 -5.044725e-07 -10.256829 0 Loop time of 5.48215 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568292236 -10.256829224 -10.256829224 Force two-norm initial, final = 1.62509e-05 1.5375e-07 Force max component initial, final = 5.74028e-06 3.49716e-08 Final line search alpha, max atom move = 0.5 1.74858e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3772 | 5.3772 | 5.3772 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 0.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Other | | 0.0751 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9223 -10.256829 -10.256829 0.00010099738 -0.00019242225 7.1259074e-06 0.00048828848 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 9223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9223 -10.256829 -10.256829 0.00010099738 -0.00019242225 7.1259074e-06 0.00048828848 -10.256829 0 9300 -10.256829 -10.256829 -0.00074392779 -0.00050650626 -0.00035601088 -0.0013692662 -10.256829 0 9305 -10.256829 -10.256829 0.00013602634 0.00026774466 0.00021864544 -7.8311075e-05 -10.256829 0 Loop time of 1.26178 on 1 procs for 82 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568291413 -10.2568291414 -10.2568291414 Force two-norm initial, final = 8.16298e-06 1.00729e-06 Force max component initial, final = 2.90759e-06 6.99861e-07 Final line search alpha, max atom move = 1 6.99861e-07 Iterations, force evaluations = 82 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067847 | 0.0067847 | 0.0067847 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Other | | 0.01715 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9305 -10.256829 -10.256829 5.0170513e-05 0.00020424801 3.2960099e-05 -8.669657e-05 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9305 -10.256829 -10.256829 5.0170513e-05 0.00020424801 3.2960099e-05 -8.669657e-05 -10.256829 0 9400 -10.256829 -10.256829 -0.0001418116 -0.00020213836 -0.00030466836 8.1371924e-05 -10.256829 0 9500 -10.256829 -10.256829 -1.9443829e-05 1.337107e-05 6.818526e-05 -0.00013988782 -10.256829 0 9600 -10.256829 -10.256829 1.9130153e-06 1.4028677e-06 2.4465604e-07 4.0915223e-06 -10.256829 0 9700 -10.256829 -10.256829 1.9621892e-07 4.0390858e-07 2.5263272e-07 -6.7884518e-08 -10.256829 0 9800 -10.256829 -10.256829 -1.1049777e-09 1.1474245e-09 3.099666e-09 -7.5620235e-09 -10.256829 0 9809 -10.256829 -10.256829 -3.2767124e-09 -7.2006425e-09 -4.9075422e-09 2.2780476e-09 -10.256829 0 Loop time of 7.75885 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568291538 -10.256829154 -10.256829154 Force two-norm initial, final = 8.09023e-06 2.58929e-11 Force max component initial, final = 2.89533e-06 1.88218e-11 Final line search alpha, max atom move = 1 1.88218e-11 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6101 | 7.6101 | 7.6101 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041397 | 0.041397 | 0.041397 | 0.0 | 0.53 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.01 Other | | 0.1066 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9809 -10.256829 -10.256829 6.651683e-05 1.5601069e-05 0.00011723822 6.6711206e-05 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 9809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9809 -10.256829 -10.256829 6.651683e-05 1.5601069e-05 0.00011723822 6.6711206e-05 -10.256829 0 9819 -10.256829 -10.256829 -1.1908594e-06 -6.207635e-05 -7.5447932e-05 0.0001339517 -10.256829 0 Loop time of 0.161021 on 1 procs for 10 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568291358 -10.2568291358 -10.2568291358 Force two-norm initial, final = 4.06227e-06 7.46362e-07 Force max component initial, final = 1.46427e-06 3.50138e-07 Final line search alpha, max atom move = 0.5 1.75069e-07 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15806 | 0.15806 | 0.15806 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.01 Other | | 0.002096 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9819 -10.256829 -10.256829 1.8438604e-05 -1.4418206e-05 -6.6550134e-06 7.6389031e-05 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 9819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9819 -10.256829 -10.256829 1.8438604e-05 -1.4418206e-05 -6.6550134e-06 7.6389031e-05 -10.256829 0 9900 -10.256829 -10.256829 -0.00042024903 -0.00083119161 -0.00073727109 0.00030771561 -10.256829 0 10000 -10.256829 -10.256829 7.4889443e-08 3.0914852e-07 2.4810853e-07 -3.3258872e-07 -10.256829 0 10100 -10.256829 -10.256829 -8.23922e-10 -3.6794599e-09 -3.0128994e-09 4.2205933e-09 -10.256829 0 10190 -10.256829 -10.256829 9.809778e-11 1.087839e-10 1.1857776e-10 6.693168e-11 -10.256829 0 Loop time of 5.73234 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568291413 -10.2568291414 -10.2568291414 Force two-norm initial, final = 4.1097e-06 5.63975e-13 Force max component initial, final = 1.4438e-06 3.09952e-13 Final line search alpha, max atom move = 0.5 1.54976e-13 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6227 | 5.6227 | 5.6227 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030658 | 0.030658 | 0.030658 | 0.0 | 0.53 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.01 Other | | 0.0785 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10190 -10.256829 -10.256829 -3.9119904e-06 -2.7867571e-05 -2.8290745e-05 4.4422345e-05 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 10190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10190 -10.256829 -10.256829 -3.9119904e-06 -2.7867571e-05 -2.8290745e-05 4.4422345e-05 -10.256829 0 10200 -10.256829 -10.256829 -1.3391803e-05 3.7896774e-05 -3.8707533e-05 -3.9364651e-05 -10.256829 0 10205 -10.256829 -10.256829 -6.1455062e-08 1.6040114e-07 -1.5561498e-06 1.2113835e-06 -10.256829 0 Loop time of 0.230891 on 1 procs for 15 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568291356 -10.2568291356 -10.2568291356 Force two-norm initial, final = 2.02879e-06 1.89442e-07 Force max component initial, final = 7.15954e-07 4.80044e-08 Final line search alpha, max atom move = 0.5 2.40022e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22654 | 0.22654 | 0.22654 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Other | | 0.003037 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10205 -10.256829 -10.256829 -1.5696705e-05 -1.9694435e-05 -4.1960152e-05 1.4564473e-05 -10.256829 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 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 : 10205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10205 -10.256829 -10.256829 -1.5696705e-05 -1.9694435e-05 -4.1960152e-05 1.4564473e-05 -10.256829 0 10210 -10.256829 -10.256829 -2.5972288e-06 0.00014389787 -0.00010340216 -4.8287404e-05 -10.256829 0 Loop time of 0.0844319 on 1 procs for 5 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568291358 -10.2568291358 -10.2568291358 Force two-norm initial, final = 2.02835e-06 8.86309e-07 Force max component initial, final = 7.198e-07 3.76136e-07 Final line search alpha, max atom move = 0.5 1.88068e-07 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082934 | 0.082934 | 0.082934 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.01 Other | | 0.00104 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139580 ave 139580 max 139580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139580 Ave neighs/atom = 1203.28 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 Created orthogonal box = (0 0 0) to (6.42277 3.70819 175.608) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.5637 7.41638 9.08317 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.08358 -10.08358 342.60391 -27.541494 -27.541494 1082.8947 -10.08358 0 100 -10.237364 -10.237364 -12.238043 -18.695801 -18.188227 0.16989867 -10.237364 0 200 -10.238061 -10.238061 0.36872617 0.42809151 0.31152466 0.36656235 -10.238061 0 300 -10.238262 -10.238262 -0.080418704 -0.37820718 -0.42448153 0.56143259 -10.238262 0 400 -10.238294 -10.238294 0.51785412 0.77839207 0.030417127 0.74475317 -10.238294 0 500 -10.238294 -10.238294 0.025351264 0.011645131 0.033312164 0.031096498 -10.238294 0 600 -10.238295 -10.238295 0.0052571515 0.0071855286 -0.00081957692 0.0094055029 -10.238295 0 700 -10.238295 -10.238295 0.024346856 -0.0092906814 0.045905175 0.036426076 -10.238295 0 800 -10.238295 -10.238295 -0.76303041 -1.1800426 -1.279681 0.17063235 -10.238295 0 900 -10.251022 -10.251022 34.300096 59.790927 4.5892307 38.520131 -10.251022 0 1000 -10.268874 -10.268874 -25.739499 -18.106388 -21.748234 -37.363874 -10.268874 0 1100 -10.270977 -10.270977 -2.9275994 -7.219364 -1.3043321 -0.259102 -10.270977 0 1200 -10.273457 -10.273457 0.2929608 0.21909712 -0.11953423 0.77931952 -10.273457 0 1300 -10.274484 -10.274484 0.80198405 1.9023476 -1.1296411 1.6332456 -10.274484 0 1400 -10.274793 -10.274793 -8.651895 -23.760232 -4.0090313 1.8135779 -10.274793 0 1500 -10.275029 -10.275029 -0.4534846 -0.13740779 -0.65491408 -0.56813195 -10.275029 0 1600 -10.27511 -10.27511 -0.17342142 0.10209032 0.058275548 -0.68063014 -10.27511 0 1700 -10.275209 -10.275209 -0.34712487 -0.80509766 0.31548258 -0.55175954 -10.275209 0 1800 -10.27526 -10.27526 0.039110266 0.11238866 0.0860652 -0.081123061 -10.27526 0 1900 -10.275299 -10.275299 0.20757377 0.77497547 -0.1597676 0.0075134373 -10.275299 0 2000 -10.275306 -10.275306 -0.58287231 -0.60008716 -0.67374769 -0.47478207 -10.275306 0 2100 -10.275321 -10.275321 0.14176108 0.17191153 -0.044634797 0.2980065 -10.275321 0 2200 -10.275322 -10.275322 0.042127452 0.043349516 0.073575714 0.0094571244 -10.275322 0 2300 -10.275322 -10.275322 -0.11275356 -0.045996672 -0.080188016 -0.212076 -10.275322 0 2400 -10.275322 -10.275322 0.0053928161 0.066888477 0.043863168 -0.094573197 -10.275322 0 2500 -10.275322 -10.275322 0.0010032032 0.0036021427 0.0019905735 -0.0025831067 -10.275322 0 2600 -10.275322 -10.275322 0.011076576 0.00083777002 0.010669578 0.021722381 -10.275322 0 2700 -10.275322 -10.275322 -0.002958533 -0.0042794766 -0.0031614446 -0.0014346776 -10.275322 0 2800 -10.275322 -10.275322 -0.00016732787 8.8716838e-05 -3.0884801e-05 -0.00055981564 -10.275322 0 2900 -10.275322 -10.275322 0.00085840526 0.001020852 0.00096100359 0.00059336014 -10.275322 0 3000 -10.275322 -10.275322 -0.00050799972 -4.7807696e-05 -0.00029247235 -0.0011837191 -10.275322 0 3020 -10.275322 -10.275322 9.669162e-06 0.00043789992 0.00023494854 -0.00064384097 -10.275322 0 Loop time of 47.4372 on 1 procs for 3020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.083579766 -10.2753223596 -10.2753223596 Force two-norm initial, final = 2.97877 2.19864e-06 Force max component initial, final = 2.82686 1.68071e-06 Final line search alpha, max atom move = 1 1.68071e-06 Iterations, force evaluations = 3020 6027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.419 | 45.419 | 45.419 | 0.0 | 95.75 Neigh | 1.0644 | 1.0644 | 1.0644 | 0.0 | 2.24 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 0.65 Output | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6443 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139425 ave 139425 max 139425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139425 Ave neighs/atom = 1201.94 Neighbor list builds = 560 Dangerous builds = 346 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3020 -10.082273 -10.082273 341.46003 71.629891 -123.15936 1075.9095 -10.082273 0 3100 -10.232345 -10.232345 -2.0948802 -10.259069 4.8648099 -0.8903819 -10.232345 0 3200 -10.234666 -10.234666 -0.45411063 -1.3919399 0.3965593 -0.36695129 -10.234666 0 3300 -10.235304 -10.235304 1.7009845 0.64213477 5.7820695 -1.3212507 -10.235304 0 3400 -10.25256 -10.25256 2.868866 -30.877928 16.27572 23.208806 -10.25256 0 3500 -10.260073 -10.260073 -40.310621 -59.069941 -64.508683 2.6467606 -10.260073 0 3600 -10.270952 -10.270952 5.8370957 0.52603926 26.762963 -9.7777148 -10.270952 0 3700 -10.273869 -10.273869 0.65843275 -6.2451099 4.2211524 3.9992557 -10.273869 0 3800 -10.274304 -10.274304 -15.04947 -27.1682 -12.579219 -5.4009922 -10.274304 0 3900 -10.274583 -10.274583 -1.7669215 -1.4165146 -5.426206 1.5419559 -10.274583 0 4000 -10.274627 -10.274627 -0.28876442 1.082366 -0.80047398 -1.1481853 -10.274627 0 4100 -10.274693 -10.274693 -0.24692976 -0.2392497 -0.24342814 -0.25811145 -10.274693 0 4200 -10.2747 -10.2747 -0.18840255 0.34239933 -0.30290311 -0.60470388 -10.2747 0 4300 -10.274703 -10.274703 -0.10424574 -0.048310296 -0.036813633 -0.22761328 -10.274703 0 4400 -10.274709 -10.274709 -0.7594405 -0.6897482 -1.1045515 -0.48402182 -10.274709 0 4500 -10.274726 -10.274726 -0.020214276 0.071253321 -0.067011956 -0.064884193 -10.274726 0 4600 -10.274728 -10.274728 0.13272743 0.078423401 0.3997672 -0.08000832 -10.274728 0 4700 -10.274728 -10.274728 0.006809373 0.034234825 -0.036693834 0.022887128 -10.274728 0 4800 -10.274728 -10.274728 0.025338726 -0.022396904 0.059181662 0.039231421 -10.274728 0 4900 -10.274728 -10.274728 -0.0083457068 -0.0086863 -0.035502594 0.019151773 -10.274728 0 5000 -10.274728 -10.274728 0.041344052 0.037370617 0.033974034 0.052687504 -10.274728 0 5100 -10.274728 -10.274728 -0.0010482959 0.0022342367 0.0078591935 -0.013238318 -10.274728 0 5200 -10.274728 -10.274728 0.01072463 0.0035395143 -0.017449675 0.04608405 -10.274728 0 5300 -10.274728 -10.274728 0.0029956623 0.0016322822 0.0019811623 0.0053735422 -10.274728 0 5400 -10.274728 -10.274728 0.0003268826 9.1195196e-05 -5.7411081e-05 0.00094686367 -10.274728 0 5500 -10.274728 -10.274728 -0.00086551658 -0.00063461454 -0.00061778604 -0.0013441492 -10.274728 0 5600 -10.274728 -10.274728 -0.00079521529 -0.00084773731 0.0040756295 -0.005613538 -10.274728 0 5691 -10.274728 -10.274728 -0.0010085849 -0.00088858036 -0.0021109798 -2.6194563e-05 -10.274728 0 Loop time of 41.8906 on 1 procs for 2671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0822733935 -10.2747282556 -10.2747282556 Force two-norm initial, final = 2.97943 6.03707e-06 Force max component initial, final = 2.80897 5.52455e-06 Final line search alpha, max atom move = 1 5.52455e-06 Iterations, force evaluations = 2671 5331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.169 | 40.169 | 40.169 | 0.0 | 95.89 Neigh | 0.88206 | 0.88206 | 0.88206 | 0.0 | 2.11 Comm | 0.2697 | 0.2697 | 0.2697 | 0.0 | 0.64 Output | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5689 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139678 ave 139678 max 139678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139678 Ave neighs/atom = 1204.12 Neighbor list builds = 468 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5691 -10.274783 -10.274783 0.099448045 0.44969032 0.0093507787 -0.16069697 -10.274783 0 5700 -10.274783 -10.274783 0.0085612719 -0.043987322 0.036398382 0.033272756 -10.274783 0 5800 -10.274783 -10.274783 -0.0017598143 -0.0013116116 -0.0012175317 -0.0027502996 -10.274783 0 5900 -10.274783 -10.274783 0.0015996019 0.0019500844 0.00055953184 0.0022891896 -10.274783 0 6000 -10.274783 -10.274783 -0.00069508721 -0.00079688436 -0.0011068895 -0.00018148772 -10.274783 0 6015 -10.274783 -10.274783 0.00020328427 0.00022674979 0.0001891772 0.00019392582 -10.274783 0 Loop time of 4.97489 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2747831775 -10.2747831986 -10.2747831986 Force two-norm initial, final = 0.001249 1.11956e-06 Force max component initial, final = 0.0011741 5.92018e-07 Final line search alpha, max atom move = 1 5.92018e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8792 | 4.8792 | 4.8792 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Other | | 0.06873 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14149 ave 14149 max 14149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139471 ave 139471 max 139471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139471 Ave neighs/atom = 1202.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6015 -10.251531 -10.251531 44.08025 -53.640811 70.446328 115.43523 -10.251531 0 6100 -10.256763 -10.256763 1.7760526 0.78504239 1.8934775 2.6496378 -10.256763 0 6200 -10.256866 -10.256866 0.052582789 0.094274028 -0.036470566 0.099944906 -10.256866 0 6300 -10.256866 -10.256866 0.0032862642 -0.00053162763 0.0020398798 0.0083505403 -10.256866 0 6400 -10.256866 -10.256866 -0.0026839981 -0.0012419815 -0.0011368897 -0.005673123 -10.256866 0 6500 -10.256866 -10.256866 0.00050834192 -0.00065133859 0.0012959727 0.00088039167 -10.256866 0 6600 -10.256866 -10.256866 0.00014060685 0.0016594518 -0.0015184999 0.00028086871 -10.256866 0 6700 -10.256866 -10.256866 -0.00032295094 -0.00057281411 0.00014629236 -0.00054233108 -10.256866 0 6727 -10.256866 -10.256866 -6.5876203e-06 -6.7098195e-06 -8.4538176e-06 -4.5992239e-06 -10.256866 0 Loop time of 11.0234 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2515305374 -10.2568664625 -10.2568664625 Force two-norm initial, final = 0.386298 2.21357e-07 Force max component initial, final = 0.301391 5.15847e-08 Final line search alpha, max atom move = 0.5 2.57923e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 97.05 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.98 Comm | 0.064879 | 0.064879 | 0.064879 | 0.0 | 0.59 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1508 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139627 ave 139627 max 139627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139627 Ave neighs/atom = 1203.68 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6727 -10.256858 -10.256858 0.016568348 -0.011363406 0.017129978 0.043938473 -10.256858 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 6727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6727 -10.256858 -10.256858 0.016568348 -0.011363406 0.017129978 0.043938473 -10.256858 0 6800 -10.256858 -10.256858 0.0036598195 0.0034761623 0.00087426045 0.0066290358 -10.256858 0 6900 -10.256858 -10.256858 -0.00013552188 0.00014947366 0.00013183873 -0.00068787804 -10.256858 0 7000 -10.256858 -10.256858 -0.00079793102 -0.0011832799 -0.0013607722 0.00015025902 -10.256858 0 7082 -10.256858 -10.256858 -1.7507421e-06 -5.7972752e-06 4.2413265e-06 -3.6962776e-06 -10.256858 0 Loop time of 5.43773 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568580822 -10.2568580895 -10.2568580895 Force two-norm initial, final = 0.000144705 3.94219e-07 Force max component initial, final = 0.000114852 7.09017e-08 Final line search alpha, max atom move = 0.5 3.54509e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3333 | 5.3333 | 5.3333 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 0.53 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Other | | 0.07485 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7082 -10.256856 -10.256856 0.0045664884 -0.0031546528 0.0047346822 0.012119436 -10.256856 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 7082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7082 -10.256856 -10.256856 0.0045664884 -0.0031546528 0.0047346822 0.012119436 -10.256856 0 7100 -10.256856 -10.256856 -0.0028683543 0.00077271432 0.0089626385 -0.018340416 -10.256856 0 7200 -10.256856 -10.256856 -0.0048790084 -0.0055577966 -0.0048082684 -0.0042709601 -10.256856 0 7300 -10.256856 -10.256856 1.1974076e-05 8.518346e-05 1.8570063e-05 -6.7831294e-05 -10.256856 0 7400 -10.256856 -10.256856 0.00013714497 0.00012041639 6.2437979e-05 0.00022858054 -10.256856 0 7437 -10.256856 -10.256856 5.8848262e-08 4.7796053e-07 -5.8955442e-07 2.8813867e-07 -10.256856 0 Loop time of 5.4311 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568558008 -10.2568558071 -10.2568558071 Force two-norm initial, final = 7.39229e-05 6.63423e-08 Force max component initial, final = 3.16792e-05 1.36612e-08 Final line search alpha, max atom move = 0.5 6.83059e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3268 | 5.3268 | 5.3268 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02926 | 0.02926 | 0.02926 | 0.0 | 0.54 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.01 Other | | 0.07455 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7437 -10.25686 -10.25686 -0.0074377056 0.0050574086 -0.0076755824 -0.019694943 -10.25686 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 7437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7437 -10.25686 -10.25686 -0.0074377056 0.0050574086 -0.0076755824 -0.019694943 -10.25686 0 7500 -10.25686 -10.25686 0.00047600575 0.00096764665 0.00034686396 0.00011350663 -10.25686 0 7600 -10.25686 -10.25686 -4.7379449e-06 -8.052473e-05 2.0723973e-05 4.5586922e-05 -10.25686 0 7700 -10.25686 -10.25686 -3.5595634e-08 1.4765811e-07 -7.9091284e-08 -1.7535372e-07 -10.25686 0 7790 -10.25686 -10.25686 1.1721091e-09 1.5137154e-09 1.4482768e-09 5.5433522e-10 -10.25686 0 Loop time of 5.41335 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568596094 -10.2568596158 -10.2568596158 Force two-norm initial, final = 8.68925e-05 7.98765e-12 Force max component initial, final = 5.1481e-05 3.95673e-12 Final line search alpha, max atom move = 0.5 1.97836e-12 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3097 | 5.3097 | 5.3097 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 0.53 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Other | | 0.07427 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7790 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7790 -10.256857 -10.256857 0.0052283558 -0.00356108 0.0053986571 0.01384749 -10.256857 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 7790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7790 -10.256857 -10.256857 0.0052283558 -0.00356108 0.0053986571 0.01384749 -10.256857 0 7800 -10.256857 -10.256857 -0.0017129833 -0.0053671416 0.0031354756 -0.0029072839 -10.256857 0 7900 -10.256857 -10.256857 -0.0025369242 -0.0007724012 -0.0042566437 -0.0025817279 -10.256857 0 8000 -10.256857 -10.256857 -5.4922698e-05 -0.00019522803 2.6830833e-05 3.629104e-06 -10.256857 0 8100 -10.256857 -10.256857 2.2954049e-07 2.949032e-06 -2.2563441e-06 -4.0664392e-09 -10.256857 0 8145 -10.256857 -10.256857 -3.1334598e-10 -3.5811128e-10 2.0748958e-11 -6.0267562e-10 -10.256857 0 Loop time of 5.44186 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568569484 -10.2568569501 -10.2568569501 Force two-norm initial, final = 5.2051e-05 2.51623e-10 Force max component initial, final = 3.61962e-05 7.20812e-11 Final line search alpha, max atom move = 0.5 3.60406e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3374 | 5.3374 | 5.3374 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 0.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Other | | 0.07476 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8145 -10.256856 -10.256856 0.0022267518 -0.0015094363 0.002297039 0.0058926527 -10.256856 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 8145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8145 -10.256856 -10.256856 0.0022267518 -0.0015094363 0.002297039 0.0058926527 -10.256856 0 8200 -10.256856 -10.256856 -0.0005060048 -0.00064130311 -0.0011214577 0.00024474636 -10.256856 0 8300 -10.256856 -10.256856 0.0019756609 0.0019427071 0.0011141557 0.0028701198 -10.256856 0 8400 -10.256856 -10.256856 4.3823661e-06 1.2127335e-05 8.4121476e-05 -8.3101712e-05 -10.256856 0 8500 -10.256856 -10.256856 6.5247525e-07 6.7398815e-07 5.9371797e-07 6.8971963e-07 -10.256856 0 8506 -10.256856 -10.256856 1.1155696e-07 1.0229364e-07 1.1376722e-07 1.1861003e-07 -10.256856 0 Loop time of 5.5177 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568558055 -10.2568558071 -10.2568558071 Force two-norm initial, final = 3.6717e-05 1.179e-08 Force max component initial, final = 1.54029e-05 2.18449e-09 Final line search alpha, max atom move = 0.5 1.09224e-09 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.412 | 5.412 | 5.412 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 0.53 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Other | | 0.07565 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8506 -10.256856 -10.256856 -0.0007747748 0.0005421585 -0.00080429921 -0.0020621837 -10.256856 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 8506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8506 -10.256856 -10.256856 -0.0007747748 0.0005421585 -0.00080429921 -0.0020621837 -10.256856 0 8600 -10.256856 -10.256856 0.0010406102 0.0014333907 0.00093740725 0.00075103247 -10.256856 0 8700 -10.256856 -10.256856 -0.00015241933 -0.00098188281 -0.0012957088 0.0018203336 -10.256856 0 8800 -10.256856 -10.256856 -4.8468941e-05 -5.377652e-05 -2.4170529e-05 -6.7459775e-05 -10.256856 0 8803 -10.256856 -10.256856 -5.2492511e-05 -5.8845155e-05 -0.00012871425 3.0081877e-05 -10.256856 0 Loop time of 4.5516 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568561853 -10.2568561869 -10.2568561869 Force two-norm initial, final = 3.29257e-05 3.8673e-07 Force max component initial, final = 1.19378e-05 3.36449e-07 Final line search alpha, max atom move = 1 3.36449e-07 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4641 | 4.4641 | 4.4641 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024481 | 0.024481 | 0.024481 | 0.0 | 0.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Other | | 0.0626 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8803 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8803 -10.256856 -10.256856 0.00071225712 -0.00058795485 0.00066368062 0.0020610456 -10.256856 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 8803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8803 -10.256856 -10.256856 0.00071225712 -0.00058795485 0.00066368062 0.0020610456 -10.256856 0 8900 -10.256856 -10.256856 -3.8238848e-05 -3.2371124e-05 -3.7317379e-05 -4.5028042e-05 -10.256856 0 9000 -10.256856 -10.256856 2.1894389e-07 5.4992025e-08 2.5213023e-07 3.497094e-07 -10.256856 0 9100 -10.256856 -10.256856 -6.4720216e-10 3.2772579e-09 9.9296619e-10 -6.2118305e-09 -10.256856 0 9139 -10.256856 -10.256856 2.7407082e-10 1.9297184e-11 9.5397364e-10 -1.5105835e-10 -10.256856 0 Loop time of 5.14822 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.2568558063 -10.2568558066 -10.2568558066 Force two-norm initial, final = 1.72456e-05 2.60403e-12 Force max component initial, final = 6.17471e-06 2.49361e-12 Final line search alpha, max atom move = 1 2.49361e-12 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0497 | 5.0497 | 5.0497 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 0.53 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Other | | 0.07061 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9139 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9139 -10.256856 -10.256856 1.4340953e-05 -1.6240507e-05 1.7037489e-05 4.2225877e-05 -10.256856 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: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 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 : 9139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9139 -10.256856 -10.256856 1.4340953e-05 -1.6240507e-05 1.7037489e-05 4.2225877e-05 -10.256856 0 9200 -10.256856 -10.256856 -0.0032767025 -0.0029997846 -0.0051436633 -0.0016866595 -10.256856 0 9300 -10.256856 -10.256856 0.00050966606 0.0010335286 0.0015599814 -0.0010645118 -10.256856 0 9400 -10.256856 -10.256856 1.4754177e-05 -3.6793106e-05 -2.8359946e-06 8.3891632e-05 -10.256856 0 9492 -10.256856 -10.256856 -4.6414239e-07 -9.0742641e-07 -9.3515882e-07 4.5015806e-07 -10.256856 0 Loop time of 5.41257 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.2568558067 -10.2568558071 -10.2568558071 Force two-norm initial, final = 1.61822e-05 4.404e-09 Force max component initial, final = 5.76441e-06 2.44443e-09 Final line search alpha, max atom move = 0.5 1.22221e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 0.54 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Other | | 0.07463 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139651 ave 139651 max 139651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139651 Ave neighs/atom = 1203.89 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:27 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 ***********************************************************